Structure of PDB 1coy Chain A Binding Site BS02

Receptor Information
>1coy Chain A (length=501) Species: 1702 (Brevibacterium sterolicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTLADGDRVPALVIGSGYGGAVAALRLTQAGIPTQIVEMGRSWDTPGSDG
KIFCGMLNPDKRSMWLADKTDQPVSNFMGFGINKSIDRYVGVLDSERFSG
IKVYQGRGVGGGSLVNGGMAVTPKRNYFEEILPSVDSNEMYNKYFPRANT
GLGVNNIDQAWFESTEWYKFARTGRKTAQRSGFTTAFVPNVYDFEYMKKE
AAGQVTKSGLGGEVIYGNNAGKKSLDKTYLAQAAATGKLTITTLHRVTKV
APATGSGYSVTMEQIDEQGNVVATKVVTADRVFFAAGSVGTSKLLVSMKA
QGHLPNLSSQVGEGWGNNGNIMVGRANHMWDATGSKQATIPTMGIDNWAD
PTAPIFAEIAPLPAGLETYVSLYLAITKNPERARFQFNSGTGKVDLTWAQ
SQNQKGIDMAKKVFDKINQKEGTIYRTDLFYYKTWGDDFTYHPLGGVLLN
KATDNFGRLPEYPGLYVVDGSLVPGNVGVNPFVTITALAERNMDKIISSD
I
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 chain1coy 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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PDB1coy Crystal structure of cholesterol oxidase complexed with a steroid substrate: implications for flavin adenine dinucleotide dependent alcohol oxidases.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G18 G20 Y21 E41 M42 Y107 R110 G114 G115 V118 N119 G120 M122 V250 A289 G290 Y446 H447 G475 N485 P486 F487
Binding residue
(residue number reindexed from 1)		G15 G17 Y18 E38 M39 Y104 R107 G111 G112 V115 N116 G117 M119 V247 A286 G287 Y441 H442 G470 N480 P481 F482
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E361 H447 N485
Catalytic site (residue number reindexed from 1) E358 H442 N480
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:1coy, PDBe:1coy, PDBj:1coy
PDBsum1coy
PubMed8218217
UniProtP22637|CHOD_BREST Cholesterol oxidase (Gene Name=choB)

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