Structure of PDB 1i19 Chain A Binding Site BS01

Receptor Information
>1i19 Chain A (length=541) Species: 1702 (Brevibacterium sterolicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VAPLPTPPNFPNDIALFQQAYQNWSKEIMLDATWVCSPKTPQDVVRLANW
AHEHDYKIRPRGAMHGWTPLTVEKGANVEKVILADTMTHLNGITVNTGGP
VATVTAGAGASIEAIVTELQKHDLGWANLPAPGVLSIGGALAVNAHGAAL
PAVGQTTLPGHTYGSLSNLVTELTAVVWNGTTYALETYQRNDPRITPLLT
NLGRCFLTSVTMQAGPNFRQRCQSYTDIPWRELFAPKGADGRTFEKFVAE
SGGAEAIWYPFTEKPWMKVWTVSPSLVGKPPQAREVSGPYNYIFSDNLPE
PITDMIGAINAGNPGIAPLFGPAMYEITKLGLAATNANDIWGWSKDVQFY
IKATTLRLTEGGGAVVTSRANIATVINDFTEWFHERIEFYRAKGEFPLNG
PVEIRCCGLDQAADVKVPSVGPPTISATRPRPDHPDWDVAIWLNVLGVPG
TPGMFEFYREMEQWMRSHYNNDDATFRPEWSKGWAFGPDPYTDNDIVTNK
MRATYIEGVPTTENWDTARARYNQIDPHRVFTNGFMDKLLP
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 chain1i19 Chain A Residue 700 [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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PDB1i19 Oxygen access to the active site of cholesterol oxidase through a narrow channel is gated by an Arg-Glu pair.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W80 P116 G118 A119 M120 H121 G122 W123 L126 P186 A187 P188 L191 S192 G194 G195 A198 V199 A201 H202 L258 G259 L263 S553
Binding residue
(residue number reindexed from 1)		W24 P60 G62 A63 M64 H65 G66 W67 L70 P130 A131 P132 L135 S136 G138 G139 A142 V143 A145 H146 L202 G203 L207 S481
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H121 E311 E475 R477
Catalytic site (residue number reindexed from 1) H65 E255 E403 R405
Enzyme Commision number 1.1.3.6: cholesterol oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0016899 oxidoreductase activity, acting on the CH-OH group of donors, oxygen as acceptor
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:1i19, PDBe:1i19, PDBj:1i19
PDBsum1i19
PubMed11397813
UniProtQ7SID9

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