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Structure paper

TitlePanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
Journal, issue, pagesTo Be Published
Publish dateMar 12, 2019 (structure data deposition date)
AuthorsPetrick, J.K. / Muenzker, L. / von Delft, F. / Jahnke, W.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.41 - 2.2 Å
Structure data

PDB-5qpd:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000293a
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-5qpe:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000295a
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-5qpf:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000478a
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5qpg:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000291a
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-5qph:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000315a
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

PDB-5qpi:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000554a
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-5qpj:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000465a
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

PDB-5qpk:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000586a
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5qpl:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000464a
Method: X-RAY DIFFRACTION / Resolution: 1.41 Å

PDB-5qpm:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000500a
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-5qpn:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000576a
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-5qpo:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000574a
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5qpp:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000512a
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-5qpq:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000631a
Method: X-RAY DIFFRACTION / Resolution: 1.49 Å

PDB-5qpr:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with XST00001145b
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-5qps:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000644a
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-5qpt:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000642a
Method: X-RAY DIFFRACTION / Resolution: 1.46 Å

PDB-5qpu:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000733a
Method: X-RAY DIFFRACTION / Resolution: 1.44 Å

PDB-5qpv:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000416a
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5qpw:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000632a
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-5qpx:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000534a
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-5qpy:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000449a
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-5qpz:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000524a
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-5qq0:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with XST00000046b
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5qq1:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000699a
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-5qq2:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000693a
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-5qq3:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000672a
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5qq4:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000276a
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-5qq5:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with PKTTA024495b
Method: X-RAY DIFFRACTION / Resolution: 1.68 Å

PDB-5qq6:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOOA000530a
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-5qq7:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOOA000562a
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-5qq8:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOOA000563a
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-5qq9:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOOA000567a
Method: X-RAY DIFFRACTION / Resolution: 1.61 Å

PDB-5qqa:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOOA000648a
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-5qqb:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOOA000676a
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-ACT:
ACETATE ION

ChemComp-ZN:
Unknown entry

ChemComp-LT7:
~{N}-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine

ChemComp-HOH:
WATER

ChemComp-AWG:
~{N}2-(1~{H}-benzimidazol-2-yl)benzene-1,2-diamine

ChemComp-AWM:
2-(4-methylpiperazin-1-yl)-1,3-benzothiazole

ChemComp-AWV:
3-(azepan-1-ylmethyl)-1~{H}-indole

ChemComp-LUS:
4-(4-ethylcyclohexyl)morpholine

ChemComp-GQM:
5-methoxy-2-(1~{H}-pyrazol-3-yl)phenol

ChemComp-JGJ:
2-methoxy-N-[(1R)-1-phenylethyl]acetamide

ChemComp-LUY:
~{N}-(2-phenylethyl)-1~{H}-benzimidazol-2-amine

ChemComp-M0J:
N-[(2S)-2-hydroxypropyl]-N'-phenylurea

ChemComp-LV1:
1-(4-fluorophenyl)-3-(3-hydroxyphenyl)urea

ChemComp-LDV:
3-[(4-methylpiperidin-1-yl)methyl]-1H-indole

ChemComp-GQP:
1-[(4-fluorophenyl)methyl]benzimidazole

ChemComp-LV4:
1-[2-(trifluoromethyloxy)phenyl]thiourea

ChemComp-LV7:
~{N}-[2-(aminocarbamoyl)phenyl]ethanamide

ChemComp-LVD:
1-phenylmethoxyurea

ChemComp-LVP:
~{N}'-(2-fluorophenyl)-1,2-oxazole-5-carbohydrazide

ChemComp-LVV:
4-[(4-methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide

ChemComp-JHS:
N-[(4-phenyloxan-4-yl)methyl]acetamide

ChemComp-LWA:
(2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide

ChemComp-JH7:
1-methyl-5-(phenylamino)-1,2-dihydro-3H-pyrazol-3-one

ChemComp-LWD:
~{N}-quinolin-6-ylbenzamide

ChemComp-JH1:
1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide

ChemComp-AYV:
1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea

ChemComp-LWV:
2-morpholin-4-ylaniline

ChemComp-LX4:
4-cyclopentylcarbonylpiperazin-2-one

ChemComp-MJ4:
(2R)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol

ChemComp-LXA:
~{N}-(1~{H}-benzimidazol-2-ylmethyl)-2-methoxy-ethanamide

ChemComp-LX7:
1-[4-(trifluoromethyloxy)phenyl]thiourea

ChemComp-JJM:
1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-LXJ:
(3~{a}~{S},8~{a}~{S})-6-(phenylcarbonyl)-2,3,3~{a},7,8,8~{a}-hexahydropyrrolo[3,4-d]azepin-1-one

ChemComp-LXM:
[(3~{S},3~{a}~{S},8~{b}~{S})-3-(hydroxymethyl)-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-phenyl-methanone

ChemComp-LXS:
3-ethyl-1-[(1~{R},8~{S},9~{S},10~{S})-10-oxidanyl-11-oxatricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-9-yl]imidazolidine-2,4-dione

ChemComp-M0D:
2-[(2R,5R,6S)-5-hydroxy-1,2,4,5,6,7-hexahydro-3H-2,6-methanoazocino[5,4-b]indol-3-yl]acetamide

ChemComp-LZV:
ethyl (6~{R})-3-oxidanylidenespiro[1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-7,1'-cyclopentane]-6-carboxylate

ChemComp-LZY:
8-fluoranyl-5-methyl-1,2,3,6-tetrahydro-1,5-benzodiazocin-4-one

Source
  • trypanosoma cruzi (eukaryote)
KeywordsTRANSFERASE / SGC - Diamond I04-1 fragment screening / PanDDA / XChemExplorer

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