Structure of PDB 3b3r Chain A Binding Site BS01

Receptor Information
>3b3r Chain A (length=503) Species: 74576 (Streptomyces sp. SA-COO) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SADNGGYVPAVVIGTGYGAAVSALRLGEAGVQTLMLEMGQLWNQPGPDGN
IFCGMLNPDKRSSWFKNRTEAPLGSFLWLDVVNRNIDPYAGVLDRVNYDQ
MSVYVGRGVGGGSLVNGGMAVEPKRSYFEEILPRVDSSEMYDRYFPRANS
MLRVNHIDTKWFEDTEWYKFARVSREQAGKAGLGTVFVPNVYDFGYMQRE
AAGEVPKSALATEVIYGNNHGKQSLDKTYLAAALGTGKVTIQTLHQVKTI
RQTKDGGYALTVEQKDTDGKLLATKEISCRYLFLGAGSLGSTELLVRARD
TGTLPNLNSEVGAGWGPNGNIMTARANHMWNPTGAHQSSIPALGIDAWDN
SDSSVFAQIAPMPAGLETWVSLYLAITKNPQRGTFVYDAATDRAKLNWTR
DQNAPAVNAAKALFDRINKANGTIYRYDLFGTQLKAFADDFCYQPLGGCV
LGKATDDYGRVAGYKNLYVTDGSLIPGSVGVNPFVTITALAERNVERIIK
QDV
Ligand information
Ligand IDFAE
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)/p+1/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-O
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc2N=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)n5c[nH+]c6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.7.0Cc1cc2c(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)n5c[nH+]c6c5ncnc6N)O)O)O)O)O
CACTVS 3.370Cc1cc2N=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)n5c[nH+]c6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.7.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5c[nH+]c6c5ncnc6N)O)O)O)O)O
ACDLabs 12.01O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5c[nH+]c4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H34 N9 O15 P2
NameFLAVIN-N7 PROTONATED-ADENINE DINUCLEOTIDE
ChEMBL
DrugBankDB02332
ZINC
PDB chain3b3r 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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PDB3b3r Distortion of flavin geometry is linked to ligand binding in cholesterol oxidase
Resolution0.98 Å
Binding residue
(original residue number in PDB)		I16 G19 Y20 L39 E40 M41 Y107 R110 G114 G115 N119 G120 M122 Q249 V250 A289 G290 Y446 D474 G475 N485 P486 F487
Binding residue
(residue number reindexed from 1)		I13 G16 Y17 L36 E37 M38 Y104 R107 G111 G112 N116 G117 M119 Q246 V247 A286 G287 Y443 D471 G472 N482 P483 F484
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q361 Q447 N485
Catalytic site (residue number reindexed from 1) Q358 Q444 N482
Enzyme Commision number 1.1.3.6: cholesterol oxidase.
5.3.3.1: steroid Delta-isomerase.
Gene Ontology
Molecular Function
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:3b3r, PDBe:3b3r, PDBj:3b3r
PDBsum3b3r
PubMed18029419
UniProtP12676|CHOD_STRS0 Cholesterol oxidase (Gene Name=choA)

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