Structure of PDB 6qii Chain B Binding Site BS04

Receptor Information
>6qii Chain B (length=291) Species: 1434108 (Methanosarcina barkeri MS) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIEDPYLGKYVTCVSARSTDKEILKKAQDGGIATALMVYALEEGFIDGTI
VAGEGDKPWQPKPVVAMTREDILKARGTRYNISPQISWLKEATRSFGLDK
VGVTGVCCQMQAVRKAQLYPINMRDVPGKVAFTVGLFCMENFSYKSLQSI
VEDHANQSLGSVKKMEITKGKFWVYTERGNVATVPLKATHKYEQPGCHVC
LDYVSNLADISTGSVGSPDGWSTVFIRTKVGNEIWSKAVADGMFETKPIE
EVKPGLDLLRKLAKEKIDKNQKTVEERKTFGINKGLRNPYA
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 chain6qii Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qii X-ray Crystallography and Vibrational Spectroscopy Reveal the Key Determinants of Biocatalytic Dihydrogen Cycling by [NiFe] Hydrogenases.
Resolution2.28 Å
Binding residue
(original residue number in PDB)		V106 C107 C108 C138 M139 E140 C197 C200 K266
Binding residue
(residue number reindexed from 1)		V106 C107 C108 C138 M139 E140 C197 C200 K266
Annotation score1
Enzymatic activity
Enzyme Commision number 1.12.98.1: coenzyme F420 hydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050454 coenzyme F420 hydrogenase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
GO:0052592 oxidoreductase activity, acting on CH or CH2 groups, with an iron-sulfur protein as acceptor

View graph for
Molecular Function
External links
PDB RCSB:6qii, PDBe:6qii, PDBj:6qii
PDBsum6qii
PubMed31591784
UniProtA0A0E3QWH3

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