Structure of PDB 2gew Chain A Binding Site BS01

Receptor Information
>2gew Chain A (length=501) Species: 74576 (Streptomyces sp. SA-COO) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGYVPAVVIGTGYGAAVSALRLGEAGVQTLMLEMGQLWNQPGPDGNIFCG
MLNPDKRSSWFKNRTEAPLGSFLWLDVVNRNIDPYAGVLDRVNYDQMSVY
VGRGVGGGSLVNGGMAVEPKRSYFEEILPRVDSSEMYDRYFPRANSMLRV
NHIDTKWFEDTEWYKFARVSREQAGKAGLGTVFVPNVYDFGYMQREAAGE
VPKSALATEVIYGNNHGKQSLDKTYLAAALGTGKVTIQTLHQVKTIRQTK
DGGYALTVEQKDTDGKLLATKEISCRYLFLGAGSLGSTELLVRARDTGTL
PNLNSEVGAGWGPNGNIMTARANHMWNPTGAHQSSIPALGIDAWDNSDSS
VFAEIAPMPAGLETWVSLYLAITKNPQRGTFVYDAATDRAKLNWTRDQNA
PAVNAAKALFDRINKANGTIYRYDLFGTQLKAFADDFCYHPLGGCVLGKA
TDDYGRVAGYKNLYVTDGSLIPGSVGVNPFVTITALAERNVERIIKQDVT
A
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain2gew Chain A Residue 510 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2gew Atomic resolution crystallography reveals how changes in pH shape the protein microenvironment.
Resolution0.97 Å
Binding residue
(original residue number in PDB)		I16 G17 G19 Y20 L39 E40 M41 Y107 R110 G114 G115 N119 G120 M122 I218 Q249 V250 A289 G290 Y446 H447 G475 N485 P486 F487
Binding residue
(residue number reindexed from 1)		I9 G10 G12 Y13 L32 E33 M34 Y100 R103 G107 G108 N112 G113 M115 I211 Q242 V243 A282 G283 Y439 H440 G468 N478 P479 F480
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E361 H447 N485
Catalytic site (residue number reindexed from 1) E354 H440 N478
Enzyme Commision number 1.1.3.6: cholesterol oxidase.
5.3.3.1: steroid Delta-isomerase.
Gene Ontology
Molecular Function
GO:0004769 steroid delta-isomerase activity
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0016853 isomerase activity
GO:0016995 cholesterol oxidase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006707 cholesterol catabolic process
GO:0008203 cholesterol metabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2gew, PDBe:2gew, PDBj:2gew
PDBsum2gew
PubMed16604066
UniProtP12676|CHOD_STRS0 Cholesterol oxidase (Gene Name=choA)

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