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Structure paper

TitleFrom fragments to follow-ups: rapid hit expansion by making use of EU-OPENSCREEN resources.
Journal, issue, pagesRsc Med Chem, Vol. 16, Page 6190-6203, Year 2025
Publish dateMay 21, 2025 (structure data deposition date)
AuthorsBenz, L.S. / Wollenhaupt, J. / Jirgensons, A. / Miletic, T. / Mueller, U. / Weiss, M.S.
External linksRsc Med Chem / PubMed:41132859
MethodsX-ray diffraction
Resolution0.96 - 1.85 Å
Structure data

PDB-7iaq:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102809 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.83 Å

PDB-7iar:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102546 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-7ias:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102659 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-7iat:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102811 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-7iau:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102654 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-7iav:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102592 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

PDB-7iaw:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102818 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-7iax:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103099 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-7iay:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103107 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.57 Å

PDB-7iaz:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103092 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.63 Å

PDB-7ib0:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102853 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-7ib1:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102869 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-7ib2:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103118 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

PDB-7ib3:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103134 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-7ib4:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103292 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-7ib5:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103238 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-7ib6:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS102680 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-7ib7:
Crystal structure of Zika NS2B-NS3 protease in complex with fragment EOS103119 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-7iep:
Crystal structure of Endothiapepsin in complex with fragment EOS102639 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.28 Å

PDB-7ieq:
Crystal structure of Endothiapepsin in complex with fragment EOS102793 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.08 Å

PDB-7ier:
Crystal structure of Endothiapepsin in complex with fragment EOS102887 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.29 Å

PDB-7ies:
Crystal structure of Endothiapepsin in complex with fragment EOS103099 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.09 Å

PDB-7iet:
Crystal structure of Endothiapepsin in complex with fragment EOS103134 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-7ieu:
Crystal structure of Endothiapepsin in complex with fragment EOS102483 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-7iev:
Crystal structure of Endothiapepsin in complex with fragment EOS102671 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-7iew:
Crystal structure of Endothiapepsin in complex with fragment EOS102818 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-7iex:
Crystal structure of Endothiapepsin in complex with fragment EOS102900 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.04 Å

PDB-7iey:
Crystal structure of Endothiapepsin in complex with fragment EOS103107 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.04 Å

PDB-7iez:
Crystal structure of Endothiapepsin in complex with fragment EOS103253 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-7if0:
Crystal structure of Endothiapepsin in complex with fragment EOS102489 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-7if1:
Crystal structure of Endothiapepsin in complex with fragment EOS102680 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-7if2:
Crystal structure of Endothiapepsin in complex with fragment EOS102843 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-7if3:
Crystal structure of Endothiapepsin in complex with fragment EOS102933 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-7if4:
Crystal structure of Endothiapepsin in complex with fragment EOS103110 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-7if5:
Crystal structure of Endothiapepsin in complex with fragment EOS103290 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

PDB-7if6:
Crystal structure of Endothiapepsin in complex with fragment EOS102546 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.09 Å

PDB-7if7:
Crystal structure of Endothiapepsin in complex with fragment EOS102688 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.08 Å

PDB-7if8:
Crystal structure of Endothiapepsin in complex with fragment EOS102857 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.31 Å

PDB-7if9:
Crystal structure of Endothiapepsin in complex with fragment EOS103056 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-7ifa:
Crystal structure of Endothiapepsin in complex with fragment EOS103119 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.33 Å

PDB-7ifb:
Crystal structure of Endothiapepsin in complex with fragment EOS103292 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.22 Å

PDB-7ifc:
Crystal structure of Endothiapepsin in complex with fragment EOS102550 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

PDB-7ifd:
Crystal structure of Endothiapepsin in complex with fragment EOS102782 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7ife:
Crystal structure of Endothiapepsin in complex with fragment EOS102869 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.07 Å

PDB-7iff:
Crystal structure of Endothiapepsin in complex with fragment EOS103094 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-7ifg:
Crystal structure of Endothiapepsin in complex with fragment EOS103120 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.32 Å

PDB-7ifh:
Crystal structure of Endothiapepsin in complex with fragment EOS103296 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.03 Å

PDB-7ifi:
Crystal structure of Endothiapepsin in complex with fragment EOS102469 from ECBL-96
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7ifj:
Crystal structure of Endothiapepsin in complex with follow-up compound EOS44278 from ECBL
Method: X-RAY DIFFRACTION / Resolution: 1.22 Å

PDB-7ifk:
Crystal structure of Endothiapepsin in complex with follow-up compound EOS12482 from ECBL
Method: X-RAY DIFFRACTION / Resolution: 1.21 Å

PDB-7ifl:
Crystal structure of Endothiapepsin in complex with follow-up compound EOS49905 from ECBL
Method: X-RAY DIFFRACTION / Resolution: 1.17 Å

PDB-7ifm:
Crystal structure of Endothiapepsin in complex with follow-up compound EOS12514 from ECBL
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

PDB-7ifn:
Endothiapepsin crystal A02a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-7ifo:
Endothiapepsin crystal A03a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.09 Å

PDB-7ifp:
Endothiapepsin crystal A04a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.16 Å

PDB-7ifq:
Endothiapepsin crystal A05a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.37 Å

PDB-7ifr:
Endothiapepsin crystal A06a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.11 Å

PDB-7ifs:
Endothiapepsin crystal A08a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.09 Å

PDB-7ift:
Endothiapepsin crystal A09a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.08 Å

PDB-7ifu:
Endothiapepsin crystal A10a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-7ifv:
Endothiapepsin crystal A12a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7ifw:
Endothiapepsin crystal Apo01 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

PDB-7ifx:
Endothiapepsin crystal Apo02 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.06 Å

PDB-7ify:
Endothiapepsin crystal Apo03 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.27 Å

PDB-7ifz:
Endothiapepsin crystal Apo04 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.07 Å

PDB-7ig0:
Endothiapepsin crystal Apo05 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.03 Å

PDB-7ig1:
Endothiapepsin crystal Apo06 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.36 Å

PDB-7ig2:
Endothiapepsin crystal Apo07 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.07 Å

PDB-7ig3:
Endothiapepsin crystal Apo08 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.08 Å

PDB-7ig4:
Endothiapepsin crystal Apo09 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

PDB-7ig5:
Endothiapepsin crystal Apo10 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-7ig6:
Endothiapepsin crystal Apo11 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.09 Å

PDB-7ig7:
Endothiapepsin crystal Apo12 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.11 Å

PDB-7ig8:
Endothiapepsin crystal Apo13 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

PDB-7ig9:
Endothiapepsin crystal Apo14 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.08 Å

PDB-7iga:
Endothiapepsin crystal Apo15 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-7igb:
Endothiapepsin crystal Apo16 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.28 Å

PDB-7igc:
Endothiapepsin crystal Apo17 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.08 Å

PDB-7igd:
Endothiapepsin crystal Apo18 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.06 Å

PDB-7ige:
Endothiapepsin crystal Apo19 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-7igf:
Endothiapepsin crystal Apo20 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.16 Å

PDB-7igg:
Endothiapepsin crystal Apo21 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

PDB-7igh:
Endothiapepsin crystal Apo22 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.03 Å

PDB-7igi:
Endothiapepsin crystal Apo23 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.23 Å

PDB-7igj:
Endothiapepsin crystal Apo24 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

PDB-7igk:
Endothiapepsin crystal Apo25 from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-7igl:
Endothiapepsin crystal B01a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.23 Å

PDB-7igm:
Endothiapepsin crystal B02a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-7ign:
Endothiapepsin crystal B04a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-7igo:
Endothiapepsin crystal B05a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-7igp:
Endothiapepsin crystal B06a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.4 Å

PDB-7igq:
Endothiapepsin crystal B07a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.03 Å

PDB-7igr:
Endothiapepsin crystal B08a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.32 Å

PDB-7igs:
Endothiapepsin crystal B09a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.09 Å

PDB-7igt:
Endothiapepsin crystal B10a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-7igu:
Endothiapepsin crystal B11a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.22 Å

PDB-7igv:
Endothiapepsin crystal C01a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

PDB-7igw:
Endothiapepsin crystal C02a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.19 Å

PDB-7igx:
Endothiapepsin crystal C03a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

PDB-7igy:
Endothiapepsin crystal C05a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-7igz:
Endothiapepsin crystal C06a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-7ih0:
Endothiapepsin crystal C08a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.11 Å

PDB-7ih1:
Endothiapepsin crystal C11a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-7ih2:
Endothiapepsin crystal C12a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-7ih3:
Endothiapepsin crystal D01a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.11 Å

PDB-7ih4:
Endothiapepsin crystal D04a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.39 Å

PDB-7ih5:
Endothiapepsin crystal D05a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

PDB-7ih6:
Endothiapepsin crystal D07a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.32 Å

PDB-7ih7:
Endothiapepsin crystal D09a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-7ih8:
Endothiapepsin crystal D10a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.33 Å

PDB-7ih9:
Endothiapepsin crystal D11a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.29 Å

PDB-7iha:
Endothiapepsin crystal D11b from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-7ihb:
Endothiapepsin crystal D12a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.08 Å

PDB-7ihc:
Endothiapepsin crystal E01a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-7ihd:
Endothiapepsin crystal E05a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.11 Å

PDB-7ihe:
Endothiapepsin crystal E06a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.37 Å

PDB-7ihf:
Endothiapepsin crystal E07a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-7ihg:
Endothiapepsin crystal E08a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-7ihh:
Endothiapepsin crystal E10a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.35 Å

PDB-7ihi:
Endothiapepsin crystal E11a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.08 Å

PDB-7ihj:
Endothiapepsin crystal E12a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.39 Å

PDB-7ihk:
Endothiapepsin crystal F02a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.31 Å

PDB-7ihl:
Endothiapepsin crystal F04a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.14 Å

PDB-7ihm:
Endothiapepsin crystal F05a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.05 Å

PDB-7ihn:
Endothiapepsin crystal F06a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.23 Å

PDB-7iho:
Endothiapepsin crystal F07a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.07 Å

PDB-7ihp:
Endothiapepsin crystal F08a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-7ihq:
Endothiapepsin crystal F11a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.09 Å

PDB-7ihr:
Endothiapepsin crystal F12a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-7ihs:
Endothiapepsin crystal G02a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.09 Å

PDB-7iht:
Endothiapepsin crystal G05a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7ihu:
Endothiapepsin crystal G06a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-7ihv:
Endothiapepsin crystal G09a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-7ihw:
Endothiapepsin crystal G10a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.04 Å

PDB-7ihx:
Endothiapepsin crystal G11a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.13 Å

PDB-7ihy:
Endothiapepsin crystal H01a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-7ihz:
Endothiapepsin crystal H03a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-7ii0:
Endothiapepsin crystal H04a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.16 Å

PDB-7ii1:
Endothiapepsin crystal H05a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-7ii2:
Endothiapepsin crystal H07a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-7ii3:
Endothiapepsin crystal H08a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-7ii4:
Endothiapepsin crystal H09a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.08 Å

PDB-7ii5:
Endothiapepsin crystal H11a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.24 Å

PDB-7ii6:
Endothiapepsin crystal H12a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.06 Å

PDB-7ii7:
Endothiapepsin crystal B1a from ECBL follow-up screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.21 Å

PDB-7ii8:
Endothiapepsin crystal D1a from ECBL follow-up screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.27 Å

PDB-7ii9:
Endothiapepsin crystal B9a from ECBL follow-up screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-7iia:
Endothiapepsin crystal B4a from ECBL follow-up screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.39 Å

PDB-7iib:
Endothiapepsin crystal B7b from ECBL follow-up screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7iic:
Endothiapepsin crystal B10a from ECBL follow-up screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.03 Å

PDB-7iid:
Endothiapepsin crystal B7a from ECBL follow-up screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.42 Å

PDB-7iie:
Endothiapepsin crystal B11a from ECBL follow-up screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.04 Å

PDB-7iif:
Endothiapepsin crystal D7a from ECBL follow-up screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.17 Å

PDB-7iig:
Endothiapepsin crystal D6a from ECBL follow-up screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.01 Å

PDB-7iih:
Endothiapepsin crystal D1b from ECBL follow-up screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.03 Å

PDB-7iii:
Endothiapepsin crystal D5a from ECBL follow-up screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-7iij:
Endothiapepsin crystal D2a from ECBL follow-up screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.12 Å

PDB-7iik:
Endothiapepsin crystal D4a from ECBL follow-up screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1.33 Å

PDB-7iil:
Endothiapepsin crystal D3a from ECBL follow-up screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 0.96 Å

PDB-7iim:
Endothiapepsin crystal B5a from ECBL follow-up screening campaign used for PanDDA ground state calculation
Method: X-RAY DIFFRACTION / Resolution: 1 Å

PDB-9rfx:
Crystal structure of Endothiapepsin in complex with follow-up compound EOS71605 from ECBL
Method: X-RAY DIFFRACTION / Resolution: 1.18 Å

PDB-9rg6:
Crystal structure of Endothiapepsin in complex with follow-up compound EOS97152 from ECBL
Method: X-RAY DIFFRACTION / Resolution: 1.07 Å

PDB-9rga:
Crystal structure of Zika NS2B-NS3 protease in complex with follow-up compound EOS87208 from ECBL
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-9rgf:
Crystal structure of Zika NS2B-NS3 protease in complex with follow-up compound EOS41783 from ECBL
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-9rgg:
Crystal structure of Zika NS2B-NS3 protease in complex with follow-up compound EOS90861 from ECBL
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

Chemicals

PDB-1cd2:
LIGAND INDUCED CONFORMATIONAL CHANGES IN THE CRYSTAL STRUCTURES OF PNEUMOCYSTIS CARINII DIHYDROFOLATE REDUCTASE COMPLEXES WITH FOLATE AND NADP+

ChemComp-HOH:
WATER

PDB-1cd1:
CD1(MOUSE) ANTIGEN PRESENTING MOLECULE

PDB-1cd0:
STRUCTURE OF HUMAN LAMDA-6 LIGHT CHAIN DIMER JTO

PDB-1cdm:
MODULATION OF CALMODULIN PLASTICITY IN MOLECULAR RECOGNITION ON THE BASIS OF X-RAY STRUCTURES

PDB-1cdz:
BRCT DOMAIN FROM DNA-REPAIR PROTEIN XRCC1

PDB-1cdy:
STRUCTURE OF T-CELL SURFACE GLYCOPROTEIN CD4 MUTANT WITH GLY 47 REPLACED BY SER

ChemComp-WQY:
1-(quinolin-3-yl)methanamine

PDB-1cdx:
Unknown entry

PDB-1ehq:
Unknown entry

PDB-1cdu:
STRUCTURE OF T-CELL SURFACE GLYCOPROTEIN CD4 MUTANT WITH PHE 43 REPLACED BY VAL

PDB-1cdt:
CARDIOTOXIN V4/II FROM NAJA MOSSAMBICA MOSSAMBICA: THE REFINED CRYSTAL STRUCTURE

PDB-1cds:
STRUCTURE OF A SOLUBLE, GLYCOSYLATED FORM OF THE HUMAN COMPLEMENT REGULATORY PROTEIN CD59

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

PDB-1cdr:
STRUCTURE OF A SOLUBLE, GLYCOSYLATED FORM OF THE HUMAN COMPLEMENT REGULATORY PROTEIN CD59

PDB-1cdq:
STRUCTURE OF A SOLUBLE, GLYCOSYLATED FORM OF THE HUMAN COMPLEMENT REGULATORY PROTEIN CD59

PDB-1cdp:
RESTRAINED LEAST SQUARES REFINEMENT OF NATIVE (CALCIUM) AND CADMIUM-SUBSTITUTED CARP PARVALBUMIN USING X-RAY CRYSTALLOGRAPHIC DATA AT 1.6-ANGSTROMS RESOLUTION

PDB-1cdo:
ALCOHOL DEHYDROGENASE (E.C.1.1.1.1) (EE ISOZYME) COMPLEXED WITH NICOTINAMIDE ADENINE DINUCLEOTIDE (NAD), AND ZINC

PDB-1cdn:
Solution structure of (CD2+)1-calbindin D9K reveals details of the stepwise structural changes along the apo--> (CA2+)II1--> (CA2+)I,II2 binding pathway

PDB-1ce5:
BOVINE PANCREAS BETA-TRYPSIN IN COMPLEX WITH BENZAMIDINE

ChemComp-GOL:
GLYCEROL

PDB-1cfc:
CALCIUM-FREE CALMODULIN

PDB-1cfd:
CALCIUM-FREE CALMODULIN

PDB-1cfe:
P14A, NMR, 20 STRUCTURES

PDB-1cff:
NMR SOLUTION STRUCTURE OF A COMPLEX OF CALMODULIN WITH A BINDING PEPTIDE OF THE CA2+-PUMP

PDB-1cfg:
MEMBRANE-BINDING PEPTIDE FROM THE C2 DOMAIN OF FACTOR VIII FORMS AN AMPHIPATHIC STRUCTURE AS DETERMINED BY NMR SPECTROSCOPY

PDB-1cfm:
CYTOCHROME F FROM CHLAMYDOMONAS REINHARDTII

PDB-1cfr:
CRYSTAL STRUCTURE OF CITROBACTER FREUNDII RESTRICTION ENDONUCLEASE CFR10I AT 2.15 ANGSTROMS RESOLUTION.

PDB-1cfs:
ANTI-P24 (HIV-1) FAB FRAGMENT CB41 COMPLEXED WITH AN EPITOPE-UNRELATED PEPTIDE

ChemComp-ACT:
ACETATE ION

ChemComp-WOY:
6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine

PDB-1cft:
ANTI-P24 (HIV-1) FAB FRAGMENT CB41 COMPLEXED WITH AN EPITOPE-UNRELATED D-PEPTIDE

ChemComp-PG5:
1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

PDB-1cfv:
MONOCLONAL ANTIBODY FRAGMENT FV4155 FROM E. COLI

PDB-1cfw:
GA-SUBSTITUTED DESULFOREDOXIN

ChemComp-DBP:
1,3-DIAMINOBENZYL PHENYLALANINE

PDB-1cfx:
Unknown entry

PDB-1cfy:
YEAST COFILIN, MONOCLINIC CRYSTAL FORM

PDB-1cfz:
HYDROGENASE MATURATING ENDOPEPTIDASE HYBD FROM E. COLI

PDB-1cf0:
HUMAN PLATELET PROFILIN COMPLEXED WITH AN L-PRO10-IODOTYROSINE PEPTIDE

ChemComp-WQJ:
7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-amine

PDB-1cgn:
CYTOCHROME C'

PDB-1cgo:
CYTOCHROME C'

PDB-1cgp:
CATABOLITE GENE ACTIVATOR PROTEIN (CAP)/DNA COMPLEX + ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE

PDB-1cgq:
MACROPHAGE MIGRATION INHIBITORY FACTOR (MIF) WITH ALANINE INSERTED BETWEEN PRO-1 AND MET-2

PDB-1cgr:
Unknown entry

PDB-1cgs:
LOCAL AND TRANSMITTED CONFORMATIONAL CHANGES ON COMPLEXATION OF AN ANTI-SWEETENER FAB

PDB-1cgt:
STRUCTURE OF CYCLODEXTRIN GLYCOSYLTRANSFERASE REFINED AT 2.0 ANGSTROMS RESOLUTION

PDB-1cgv:
SITE DIRECTED MUTATIONS OF THE ACTIVE SITE RESIDUE TYROSINE 195 OF CYCLODEXTRIN GLYCOSYLTRANSFERASE FROM BACILLUS CIRCULANS STRAIN 251 AFFECTING ACTIVITY AND PRODUCT SPECIFICITY

PDB-1jfu:
CRYSTAL STRUCTURE OF THE SOLUBLE DOMAIN OF TLPA FROM BRADYRHIZOBIUM JAPONICUM

PDB-1jfv:
X-Ray Structure of oxidised C10S, C15A arsenate reductase from pI258

PDB-1jfz:
Crystal Structure of MN(II)-Complex of RNAse III Endonuclease Domain from Aquifex Aeolicus at 2.10 Angstrom Resolution

PDB-1jf3:
Crystal Structure Of Component III Glycera Dibranchiata Monomeric Hemoglobin

PDB-1jf2:
Crystal Structure of W92F obelin mutant from Obelia longissima at 1.72 Angstrom resolution

Source
  • zika virus
  • cryphonectria parasitica (chestnut blight fungus)
KeywordsVIRAL PROTEIN / crystallographic fragment screening / NS2B-NS3 Zika protease / ECBL-96 fragment library / HYDROLASE / Endothiapepsin

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