Structure of PDB 1n61 Chain A Binding Site BS03

Receptor Information
>1n61 Chain A (length=161) Species: 504832 (Afipia carboxidovorans OM5) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KAHIELTINGHPVEALVEPRTLLIHFIREQQNLTGAHIGCDTSHCGACTV
DLDGMSVKSCTMFAVQANGASITTIEGMAAPDGTLSALQEGFRMMHGLQC
GYCTPGMIMRSHRLLQENPSPTEAEIRFGIGGNLCRCTGYQNIVKAIQYA
AAKINGVPFEE
Ligand information
Ligand IDMCN
InChIInChI=1S/C19H22N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,10-11,17,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H3,21,24,25,26,30)/t5-,6-,10-,11-,17-/m1/s1
InChIKeyRBWYFPNWTRZKKZ-LOIMWUFNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(=C(c4c(nc5c(n4)c(nc(n5)N)O)O3)S)S)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3Oc4nc5nc(N)nc(O)c5nc4C(=C3S)S)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]3C(=C(c4c(nc5c(n4)c(nc(n5)N)O)O3)S)S)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3Oc4nc5nc(N)nc(O)c5nc4C(=C3S)S)[CH](O)[CH]2O
ACDLabs 10.04O=P(O)(OCC1Oc2nc3nc(nc(O)c3nc2C(S)=C1S)N)OP(=O)(O)OCC5OC(N4C(=O)N=C(N)C=C4)C(O)C5O
FormulaC19 H22 N8 O13 P2 S2
NamePTERIN CYTOSINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000263620965
PDB chain1n61 Chain B Residue 3920 [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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PDB1n61 Catalysis at a dinuclear [CuSMo(=O)OH] cluster in a CO dehydrogenase resolved at 1.1-A resolution
Resolution1.3 Å
Binding residue
(original residue number in PDB)		Q101 C139
Binding residue
(residue number reindexed from 1)		Q99 C137
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:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051537 2 iron, 2 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:1n61, PDBe:1n61, PDBj:1n61
PDBsum1n61
PubMed12475995
UniProtP19921|DCMS_AFIC5 Carbon monoxide dehydrogenase small chain (Gene Name=coxS)

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