Structure of PDB 6qgr Chain G Binding Site BS05

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 IDBU3
InChIInChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
InChIKeyOWBTYPJTUOEWEK-QWWZWVQMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C)O)O
CACTVS 3.341C[C@@H](O)[C@@H](C)O
ACDLabs 10.04OC(C)C(O)C
OpenEye OEToolkits 1.5.0CC(C(C)O)O
CACTVS 3.341C[CH](O)[CH](C)O
FormulaC4 H10 O2
Name(R,R)-2,3-BUTANEDIOL
ChEMBL
DrugBank
ZINCZINC000000901616
PDB chain6qgr Chain G Residue 307 [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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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)		T221 L222
Binding residue
(residue number reindexed from 1)		T204 L205
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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