Structure of PDB 6qgr Chain G Binding Site BS01

Receptor Information
>6qgr Chain G (length=253) Species: 1434108 (Methanosarcina barkeri MS) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNKIKIGHVHMSGCTGCLVSLADNNLGLIKILDDYADLVYCLTLADVRHI
PEMDVALVEGSVCLQDHESVEDIKETRKKSKIVVALGSCACYGNITRFSR
GGQHNQPQHESYLPIGDLIDVDVYIPGCPPSPELIRNVAVMAYLLLEGNE
EQKELAGKYLKPLMDLAKRGTSGCFCDLMYDVINQGLCMGCGTCAASCPV
HAITLEFGKPQGERDLCIKCGSCYGACPRSFFNLDVISEFENISEIIAKA
LKD
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 chain6qgr Chain G Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qgr X-ray Crystallography and Vibrational Spectroscopy Reveal the Key Determinants of Biocatalytic Dihydrogen Cycling by [NiFe] Hydrogenases.
Resolution1.839 Å
Binding residue
(original residue number in PDB)		G30 C31 G33 C34 G104 S105 C106 N111 C145
Binding residue
(residue number reindexed from 1)		G13 C14 G16 C17 G87 S88 C89 N94 C128
Annotation score1
Enzymatic activity
Enzyme Commision number 1.12.98.1: coenzyme F420 hydrogenase.
Gene Ontology
Molecular Function
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:0051537 2 iron, 2 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:6qgr, PDBe:6qgr, PDBj:6qgr
PDBsum6qgr
PubMed31591784
UniProtA0A0E3LP72

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