6Q50
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![BU of 6q50 by Molmil](/molmil-images/mine/6q50) | Structure of MPT-4, a mannose phosphorylase from Leishmania mexicana, in complex with phosphate ion | Descriptor: | 1,2-ETHANEDIOL, MPT-4, PHOSPHATE ION, ... | Authors: | Sobala, L.F, Males, A, Bastidas, L.M, Ward, T, Sernee, M.F, Ralton, J.E, Nero, T.L, Cobbold, S, Kloehn, J, Viera-Lara, M, Stanton, L, Hanssen, E, Parker, M.W, Williams, S.J, McConville, M.J, Davies, G.J. | Deposit date: | 2018-12-06 | Release date: | 2019-09-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A Family of Dual-Activity Glycosyltransferase-Phosphorylases Mediates Mannogen Turnover and Virulence in Leishmania Parasites. Cell Host Microbe, 26, 2019
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6ZDR
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![BU of 6zdr by Molmil](/molmil-images/mine/6zdr) | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with Chromone 4d | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, CHOLESTEROL, ... | Authors: | Verdon, G, Jespers, W, Azuaje, J, Majellaro, M, Keranen, H, Garcia-mera, X, Congreve, M, Deflorian, F, de Graaf, C, Zhukov, A, Dore, A, Mason, J, Aqvist, J, Cooke, R, Sotelo, E, Gutierrez-de-Teran, H. | Deposit date: | 2020-06-15 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.918 Å) | Cite: | X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists. Angew.Chem.Int.Ed.Engl., 59, 2020
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6Z5D
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![BU of 6z5d by Molmil](/molmil-images/mine/6z5d) | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004082 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 11-methyl-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one, DIMETHYL SULFOXIDE, ... | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-26 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004082 To Be Published
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6Z8X
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![BU of 6z8x by Molmil](/molmil-images/mine/6z8x) | X-ray structure of the complex between human alpha thrombin and a thrombin binding aptamer variant (TBA-3Leu), which contains leucyl amide in the side chain of Thy3 at N3. | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, POTASSIUM ION, Prothrombin, ... | Authors: | Troisi, R, Timofeev, E.N, Sica, F. | Deposit date: | 2020-06-02 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Expanding the recognition interface of the thrombin-binding aptamer HD1 through modification of residues T3 and T12. Mol Ther Nucleic Acids, 23, 2021
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6QLK
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![BU of 6qlk by Molmil](/molmil-images/mine/6qlk) | Crystal structure of F181H UbiX in complex with prFMN | Descriptor: | 1-deoxy-5-O-phosphono-1-(3,3,4,5-tetramethyl-9,11-dioxo-2,3,8,9,10,11-hexahydro-7H-quinolino[1,8-fg]pteridin-12-ium-7-y l)-D-ribitol, Flavin prenyltransferase UbiX, PHOSPHATE ION, ... | Authors: | Marshall, S.A, Leys, D. | Deposit date: | 2019-02-01 | Release date: | 2019-06-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | The UbiX flavin prenyltransferase reaction mechanism resembles class I terpene cyclase chemistry. Nat Commun, 10, 2019
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6QEN
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![BU of 6qen by Molmil](/molmil-images/mine/6qen) | Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC240 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid, Chymotrypsin-like elastase family member 1, ... | Authors: | Brito, J.A, Almeida, V.T, Carvalho, L.M, Moreira, R, Archer, M. | Deposit date: | 2019-01-08 | Release date: | 2020-03-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.195 Å) | Cite: | 3-Oxo-beta-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling. Acs Chem.Biol., 15, 2020
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6Z5A
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![BU of 6z5a by Molmil](/molmil-images/mine/6z5a) | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2002941 | Descriptor: | DIMETHYL SULFOXIDE, N-cyclopentyl-2-[(11,15-dimethyl-10-oxo-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-6-yl)oxy]acetamide, PHOSPHATE ION, ... | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-26 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2002941 To Be Published
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6Z8V
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![BU of 6z8v by Molmil](/molmil-images/mine/6z8v) | X-ray structure of the complex between human alpha thrombin and a thrombin binding aptamer variant (TBA-3L), which contains 1-beta-D-lactopyranosyl residue in the side chain of Thy3 at N3. | Descriptor: | D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, POTASSIUM ION, Prothrombin, ... | Authors: | Troisi, R, Timofeev, E.N, Sica, F. | Deposit date: | 2020-06-02 | Release date: | 2021-01-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Expanding the recognition interface of the thrombin-binding aptamer HD1 through modification of residues T3 and T12. Mol Ther Nucleic Acids, 23, 2021
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6Z59
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![BU of 6z59 by Molmil](/molmil-images/mine/6z59) | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003816 | Descriptor: | 11-oxa-8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one, SODIUM ION, Serine/threonine-protein kinase haspin | Authors: | Chaikuad, A, Benderitter, P, Hoflack, J, Denis, A, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2020-05-26 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of haspin (GSG2) in complex with macrocycle ODS2003816 To Be Published
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6ZDV
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![BU of 6zdv by Molmil](/molmil-images/mine/6zdv) | Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with Chromone 5d | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ... | Authors: | Verdon, G, Jespers, W, Azuaje, J, Majellaro, M, Keranen, H, Garcia-mera, X, Congreve, M, Deflorian, F, de Graaf, C, Zhukov, A, Dore, A, Mason, J, Aqvist, J, Cooke, R, Sotelo, E, Gutierrez-de-Teran, H. | Deposit date: | 2020-06-15 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A 2A Adenosine Receptor Antagonists. Angew.Chem.Int.Ed.Engl., 59, 2020
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6QLH
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![BU of 6qlh by Molmil](/molmil-images/mine/6qlh) | Crystal structure of UbiX in complex with reduced FMN and isopentyl monophosphate | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, Flavin prenyltransferase UbiX, Isopentenyl phosphate, ... | Authors: | Marshall, S.A, Leys, D. | Deposit date: | 2019-02-01 | Release date: | 2019-06-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | The UbiX flavin prenyltransferase reaction mechanism resembles class I terpene cyclase chemistry. Nat Commun, 10, 2019
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6QLI
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![BU of 6qli by Molmil](/molmil-images/mine/6qli) | Crystal structure of F181Q UbiX in complex with FMN and dimethylallyl monophosphate | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, Dimethylallyl monophosphate, Flavin prenyltransferase UbiX, ... | Authors: | Marshall, S.A, Leys, D. | Deposit date: | 2019-02-01 | Release date: | 2019-06-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | The UbiX flavin prenyltransferase reaction mechanism resembles class I terpene cyclase chemistry. Nat Commun, 10, 2019
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6QLM
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![BU of 6qlm by Molmil](/molmil-images/mine/6qlm) | Cathepsin-K in complex with MIV-701 | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, Cathepsin K, GLYCEROL, ... | Authors: | Derbyshire, D.J. | Deposit date: | 2019-02-01 | Release date: | 2020-02-19 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Successful development of 3-oxohexahydrofuropyrrole amino acid amides as inhibitors of Cathepsin-K. To Be Published
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6ZL3
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![BU of 6zl3 by Molmil](/molmil-images/mine/6zl3) | CRYSTAL STRUCTURE OF HRAS IN COMPLEX WITH COMPOUND 18 and GDP | Descriptor: | (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase HRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Kessler, D, Fischer, G, Boettcher, J. | Deposit date: | 2020-06-30 | Release date: | 2020-08-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.031 Å) | Cite: | Drugging all RAS isoforms with one pocket. Future Med Chem, 12, 2020
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6ZJE
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![BU of 6zje by Molmil](/molmil-images/mine/6zje) | Crystal structure of human adenylate kinase 3, AK3, in complex with inhibitor Ap5A | Descriptor: | BIS(ADENOSINE)-5'-PENTAPHOSPHATE, CHLORIDE ION, GTP:AMP phosphotransferase AK3, ... | Authors: | Grundstrom, C, Rogne, P, Wolf-Watz, M, Sauer-Eriksson, A.E. | Deposit date: | 2020-06-28 | Release date: | 2020-09-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Structural Basis for GTP versus ATP Selectivity in the NMP Kinase AK3. Biochemistry, 59, 2020
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6OL0
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![BU of 6ol0 by Molmil](/molmil-images/mine/6ol0) | Structure of VcINDY bound to Malate | Descriptor: | (2S)-2-hydroxybutanedioic acid, SODIUM ION, Transporter, ... | Authors: | Sauer, D.B, Marden, J.J, Wang, D.N. | Deposit date: | 2019-04-15 | Release date: | 2020-10-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.502 Å) | Cite: | Elevator mechanism dynamics in a sodium-coupled dicarboxylate transporter Biorxiv, 2022
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6QSK
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![BU of 6qsk by Molmil](/molmil-images/mine/6qsk) | |
6QM3
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![BU of 6qm3 by Molmil](/molmil-images/mine/6qm3) | Crystal structure of a calcium- and sodium-bound mouse Olfactomedin-1 disulfide-linked dimer of the Olfactomedin domain and part of coiled coil | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, CACODYLATE ION, ... | Authors: | Pronker, M.F, van den Hoek, H.G, Janssen, B.J.C. | Deposit date: | 2019-02-01 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design and structural characterisation of olfactomedin-1 variants as tools for functional studies. BMC Mol Cell Biol, 20, 2019
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6QM2
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![BU of 6qm2 by Molmil](/molmil-images/mine/6qm2) | NlaIV restriction endonuclease | Descriptor: | POTASSIUM ION, SODIUM ION, Type-2 restriction enzyme NlaIV | Authors: | Czapinska, H, Siwek, W, Szczepanowski, R.H, Bujnicki, J.M, Bochtler, M, Skowronek, K. | Deposit date: | 2019-02-01 | Release date: | 2019-05-01 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structure and Directed Evolution of Specificity of NlaIV Restriction Endonuclease. J.Mol.Biol., 431, 2019
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6Z0L
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![BU of 6z0l by Molmil](/molmil-images/mine/6z0l) | Het-N2 - De novo designed three-helix heterodimer with Cysteine at the N2 position of the alpha-helix | Descriptor: | CADMIUM ION, Cys-N2 Strand, Positive Strand, ... | Authors: | McEwen, A.G, Poussin-Courmontagne, P, Naudin, E.A, DeGrado, W.F, Torbeev, V. | Deposit date: | 2020-05-09 | Release date: | 2021-03-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Acyl Transfer Catalytic Activity in De Novo Designed Protein with N-Terminus of alpha-Helix As Oxyanion-Binding Site. J.Am.Chem.Soc., 143, 2021
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6YUU
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![BU of 6yuu by Molmil](/molmil-images/mine/6yuu) | Crystal structure of M. tuberculosis InhA inhibited by SKTS1 | Descriptor: | 6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | Authors: | Eltschkner, S, Schiebel, J, Kehrein, J, Le, T.A, Davoodi, S, Merget, B, Weinrich, J.D, Tonge, P.J, Engels, B, Sotriffer, C.A, Kisker, C. | Deposit date: | 2020-04-27 | Release date: | 2021-03-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | A Long Residence Time Enoyl-Reductase Inhibitor Explores an Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure. Acs Infect Dis., 7, 2021
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6Z3X
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![BU of 6z3x by Molmil](/molmil-images/mine/6z3x) | Crystal structure of the designed antibody DesAb-anti-HSA-P1 | Descriptor: | CACODYLATE ION, DesAb-anti-HSA-P1, IMIDAZOLE, ... | Authors: | Costanzi, E, Sormanni, P, Ricagno, S. | Deposit date: | 2020-05-22 | Release date: | 2021-03-31 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Fragment-based computational design of antibodies targeting structured epitopes. Sci Adv, 8, 2022
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6QTK
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![BU of 6qtk by Molmil](/molmil-images/mine/6qtk) | 2.31A structure of gepotidacin with S.aureus DNA gyrase and doubly nicked DNA | Descriptor: | (3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione, DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*G*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3'), DNA gyrase subunit A, ... | Authors: | Bax, B.D. | Deposit date: | 2019-02-25 | Release date: | 2019-03-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Mechanistic and Structural Basis for the Actions of the Antibacterial Gepotidacin against Staphylococcus aureus Gyrase. Acs Infect Dis., 5, 2019
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6QSR
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![BU of 6qsr by Molmil](/molmil-images/mine/6qsr) | The Dehydratase Heterocomplex ApeI:P from Xenorhabdus doucetiae | Descriptor: | AMP-dependent synthetase and ligase, Beta-hydroxyacyl-(Acyl-carrier-protein) dehydratase FabA/FabZ, SODIUM ION | Authors: | Grammbitter, G.L.C, Schmalhofer, M, Groll, M, Bode, H. | Deposit date: | 2019-02-21 | Release date: | 2019-04-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | An Uncommon Type II PKS Catalyzes Biosynthesis of Aryl Polyene Pigments. J.Am.Chem.Soc., 141, 2019
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6QVG
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![BU of 6qvg by Molmil](/molmil-images/mine/6qvg) | Human SHMT2 in complex with lometrexol | Descriptor: | 5,10-DIDEAZATETRAHYDROFOLIC ACID, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Scaletti, E, Jemth, A.S, Helleday, T, Stenmark, P. | Deposit date: | 2019-03-01 | Release date: | 2019-09-04 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Structural basis of inhibition of the human serine hydroxymethyltransferase SHMT2 by antifolate drugs. Febs Lett., 593, 2019
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