Structure of PDB 1rm6 Chain F Binding Site BS01

Receptor Information
>1rm6 Chain F (length=157) Species: 59405 (Thauera aromatica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKNILRLTLNGRAREDLVPDNMLLLDYLRETVGLTGTKQGCDGGECGACT
VLVDDRPRLACSTLAHQVAGKKVETVESLATQGTLSKLQAAFHEKLGTQC
GFCTPGMIMASEALLRKNPSPSRDEIKAALAGNLCRCTGYVKIIKSVETA
AAARLCE
Ligand information
Ligand IDPCD
InChIInChI=1S/C19H26N8O13P2S2.Mo.H2O.2O/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;;;;/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30);;1H2;;/q;+2;;;/p-2/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1
InChIKeyYEBYDVFRFUQMER-MQPNXHJTSA-L
SMILES
SoftwareSMILES
CACTVS 3.385O.NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]4Nc5nc(N)nc(O)c5N[C@H]4C6=C3S[Mo](=O)(=O)S6)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.7C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C4=C(C5C(O3)Nc6c(c(nc(n6)N)O)N5)S[Mo](=O)(=O)(S4)[OH2])O)O
CACTVS 3.385O.NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]4Nc5nc(N)nc(O)c5N[CH]4C6=C3S[Mo](=O)(=O)S6)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.7C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]3C4=C([C@H]5[C@@H](O3)Nc6c(c(nc(n6)N)O)N5)S[Mo](=O)(=O)(S4)[OH2])O)O
FormulaC19 H26 Mo N8 O16 P2 S2
Name(MOLYBDOPTERIN-CYTOSINE DINUCLEOTIDE-S,S)-DIOXO-AQUA-MOLYBDENUM(V);
MOLYBDENUM COFACTOR;
MOCO
ChEMBL
DrugBank
ZINC
PDB chain1rm6 Chain D Residue 920 [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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PDB1rm6 Structure of a Xanthine Oxidase-Related 4-Hydroxybenzoyl-CoA Reductase with an Additional [4Fe-4S] Cluster and an Inverted Electron Flow
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Q99 C137
Binding residue
(residue number reindexed from 1)		Q99 C137
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.7.1: 4-hydroxybenzoyl-CoA reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0018525 4-hydroxybenzoyl-CoA reductase 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:1rm6, PDBe:1rm6, PDBj:1rm6
PDBsum1rm6
PubMed15576037
UniProtO33818|HCRC_THAAR 4-hydroxybenzoyl-CoA reductase subunit gamma (Gene Name=hcrC)

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