Structure of PDB 6qii Chain B Binding Site BS01

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 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 chain6qii Chain G Residue 311 [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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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)		W88 E91
Binding residue
(residue number reindexed from 1)		W88 E91
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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