Structure of PDB 6qgr Chain A Binding Site BS02

Receptor Information
>6qgr Chain A (length=437) Species: 1434108 (Methanosarcina barkeri MS) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKVVEISPTTRLEGHSKLTLKVNDQGIVERGDWLSITPVRGIEKLAIGKT
MEQVPKIASRVCGICPIAHTLASTEAMEASIGCEIPTDAKLLRIILHAAN
RIHSHALHNILILPDFYIPGTEKKFNLFANEQPARSVMARIVRIREIAQT
IAAIAGGEAIHPSNPRIGGMYHNVSPRAKQKMADLAKECLVLVHEQMEFM
LDVIRNMQNREFVEVGGKQIPLPKKLGYHNQGVMATAPMYGSSSLDDNPT
WDFTRWKETRPWDWYMGEVTIDLEDPSYPIGGTTKVGTKANPQMESCTGV
PTYDGQPVEVGPRARLATFKNFDEKGTFAQHIARQMEYPDCCYTILNCLD
NLNTSGKVLADHIPQGDGSMGWAANEAPRGSNIHLARVKDGKVRWYDMLV
PTTWNFPTCSRALTGAPWQIAEMVVRAYDPCVSCATH
Ligand information
Ligand IDNFU
InChIInChI=1S/2CN.CHO.Fe.Ni/c3*1-2;;/h;;1H;;
InChIKeyQCZROEOIPZWDEO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370[Ni]|[Fe](C=O)(C#N)C#N
ACDLabs 12.01N#C[Fe]([Ni])(C#N)C=O
OpenEye OEToolkits 1.7.0C(=O)[Fe](C#N)(C#N)[Ni]
FormulaC3 H Fe N2 Ni O
Nameformyl[bis(hydrocyanato-1kappaC)]ironnickel(Fe-Ni);
NI-FE REDUCED ACTIVE CENTER
ChEMBL
DrugBank
ZINC
PDB chain6qgr Chain A Residue 501 [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)		C63 C66 H70 A378 P379 R380 N383 V401 P402 T403 C432 C435
Binding residue
(residue number reindexed from 1)		C62 C65 H69 A377 P378 R379 N382 V400 P401 T402 C431 C434
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R380 T403 C432 C435
Catalytic site (residue number reindexed from 1) R379 T402 C431 C434
Enzyme Commision number 1.12.98.1: coenzyme F420 hydrogenase.
Gene Ontology
Molecular Function
GO:0008901 ferredoxin hydrogenase activity
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

View graph for
Molecular Function
External links
PDB RCSB:6qgr, PDBe:6qgr, PDBj:6qgr
PDBsum6qgr
PubMed31591784
UniProtA0A0E3QYL7

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