Structure of PDB 3cox Chain A Binding Site BS01

Receptor Information
>3cox Chain A (length=500) Species: 1702 (Brevibacterium sterolicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLADGDRVPALVIGSGYGGAVAALRLTQAGIPTQIVEMGRSWDTPGSDGK
IFCGMLNPDKRSMWLADKTDQPVSNFMGFGINKSIDRYVGVLDSERFSGI
KVYQGRGVGGGSLVNGGMAVTPKRNYFEEILPSVDSNEMYNKYFPRANTG
LGVNNIDQAWFESTEWYKFARTGRKTAQRSGFTTAFVPNVYDFEYMKKEA
AGQVTKSGLGGEVIYGNNAGKKSLDKTYLAQAAATGKLTITTLHRVTKVA
PATGSGYSVTMEQIDEQGNVVATKVVTADRVFFAAGSVGTSKLLVSMKAQ
GHLPNLSSQVGEGWGNNGNIMVGRANHMWDATGSKQATIPTMGIDNWADP
TAPIFAEIAPLPAGLETYVSLYLAITKNPERARFQFNSGTGKVDLTWAQS
QNQKGIDMAKKVFDKINQKEGTIYRTDLFYYKTWGDDFTYHPLGGVLLNK
ATDNFGRLPEYPGLYVVDGSLVPGNVGVNPFVTITALAERNMDKIISSDI
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 chain3cox 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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PDB3cox 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 N119 G120 M122 I218 V250 A289 G290 Y446 H447 G475 N485 P486 F487
Binding residue
(residue number reindexed from 1)		G14 G16 Y17 E37 M38 Y103 R106 G110 G111 N115 G116 M118 I214 V246 A285 G286 Y440 H441 G469 N479 P480 F481
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E361 H447 N485
Catalytic site (residue number reindexed from 1) E357 H441 N479
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:3cox, PDBe:3cox, PDBj:3cox
PDBsum3cox
PubMed8218217
UniProtP22637|CHOD_BREST Cholesterol oxidase (Gene Name=choB)

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