Structure of PDB 5xfa Chain C Binding Site BS01

Receptor Information
>5xfa Chain C (length=178) Species: 297 (Hydrogenophilus thermoluteolus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKIRIATASLAGCFGCHMSFADIDTRLLALAEWVTFDRSPLTDWKTVGEC
DIALIEGGVCNAENVEVLRAYRRAARILVAVGACAINGGLPAQRNQHRVE
RLLTQVFEADRHLAPGSRVPNDPELPLLLEHVHPIHEIVRVDYYLPGCPP
TAEVIWTFLTDLLVGREPHFPYPTLRYD
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain5xfa Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xfa Structural basis of the redox switches in the NAD(+)-reducing soluble [NiFe]-hydrogenase
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G23 C24 G26 C27 E67 G93 A94 C95 C159 P160
Binding residue
(residue number reindexed from 1)		G12 C13 G15 C16 E56 G82 A83 C84 C148 P149
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051538 3 iron, 4 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:5xfa, PDBe:5xfa, PDBj:5xfa
PDBsum5xfa
PubMed28860386
UniProtA0A077L7R5

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