Structure of PDB 1n63 Chain C Binding Site BS01

Receptor Information
>1n63 Chain C (length=287) Species: 504832 (Afipia carboxidovorans OM5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIPGSFDYHRPKSIADAVALLTKLGEDARPLAGGHSLIPIMKTRLATPEH
LVDLRDIGDLVGIREEGTDVVIGAMTTQHALIGSDFLAAKLPIIRETSLL
IADPQIRYMGTIGGNAANGDPGNDMPALMQCLGAAYELTGPEGARIVAAR
DYYQGAYFTAIEPGELLTAIRIPVPPTGHGYAYEKLKRKIGDYATAAAAV
VLTMSGGKCVTASIGLTNVANTPLWAEEAGKVLVGTALDKPALDKAVALA
EAITAPASDGRGPAEYRTKMAGVMLRRAVERAKARAK
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 chain1n63 Chain C Residue 3932 [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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PDB1n63 Catalysis at a dinuclear [CuSMo(=O)OH] cluster in a CO dehydrogenase resolved at 1.1-A resolution
Resolution1.21 Å
Binding residue
(original residue number in PDB)		R29 P30 A32 G33 G34 H35 S36 L37 I101 A102 I106 T111 G114 N115 A117 N118 N123 D124 L167 G191 Y193
Binding residue
(residue number reindexed from 1)		R29 P30 A32 G33 G34 H35 S36 L37 I101 A102 I106 T111 G114 N115 A117 N118 N123 D124 L167 G191 Y193
Annotation score1
Enzymatic activity
Enzyme Commision number 1.2.5.3: aerobic carbon monoxide dehydrogenase.
Gene Ontology
Molecular Function
GO:0008805 carbon-monoxide oxygenase activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding

View graph for
Molecular Function
External links
PDB RCSB:1n63, PDBe:1n63, PDBj:1n63
PDBsum1n63
PubMed12475995
UniProtP19920|DCMM_AFIC5 Carbon monoxide dehydrogenase medium chain (Gene Name=coxM)

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