Structure of PDB 5xfa Chain A Binding Site BS01

Receptor Information
>5xfa Chain A (length=581) Species: 297 (Hydrogenophilus thermoluteolus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QRTAPGLLAALHQARSPLDAQALAELSTAFSLPPGEIAATASFYHFFQTP
PARYQIHFVDHVVDHHAGVAALCNHLCAAFAIQPGQRTADARLFVGWTAC
AGLSDQAPAALINGRPMPRLDAARIDALIEKIQAQIPMDQWPTEWFAVTN
AIHRHGPLLTWLDTTPAEAVFEHPTAHDPDAILQAVTDAGLRGRGGAGFP
TATKWRFCRENADPERFLICNADEGEPGTFKDRVLLTRYPEHLFAGMILA
ARAIGADKAILYLRYEYQYLLPQLEAARERIASAQATVPQAERVTLEIAL
GAGAYVCGEESALIESLEGKPGRPRVRPPYPVTQGYLGHPTVVNNVETLV
AVAAIVGNGAAWWRALGTPDSSGPKLFCVSGDVAQPGLYEFPYGVALGDV
VTAARPLGTRYAVQVSGPSGTLLPATPEQLARPLAFEALPCNGTVMVFDV
RRDPVAIVHHFARFFAHESCGFCTPCRVGTQLIAKTFEKIAAGYATRFDL
ERLAPALEAMRLASNCGFGLSAGNPVRDLIAHFRQQLEAQLQPHDFIPAF
SLDAELAATRRLTGRDDPHAHLAQFEQPEVT
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 chain5xfa Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5xfa Structural basis of the redox switches in the NAD(+)-reducing soluble [NiFe]-hydrogenase
Resolution2.7 Å
Binding residue
(original residue number in PDB)		S478 C479 F481 C482 C485 S523 N524 C525 G528
Binding residue
(residue number reindexed from 1)		S469 C470 F472 C473 C476 S514 N515 C516 G519
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0010181 FMN binding
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:1902600 proton transmembrane transport

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5xfa, PDBe:5xfa, PDBj:5xfa
PDBsum5xfa
PubMed28860386
UniProtA0A077L6X8

[Back to BioLiP]