Structure of PDB 5xf9 Chain E Binding Site BS02

Receptor Information
>5xf9 Chain E (length=567) Species: 297 (Hydrogenophilus thermoluteolus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTERQRTAPGLLAALHQARSPLDAQALAELSTAFSLPPGEIAATASFYHF
FQTPPARYQIHFVDHVVDHHAGVAALCNHLCAAFAIQPGQRTADARLFVG
WTACAGLSDQAPAALINGRPMPRLDAARIDALIEKIQAQIPMDQWPTEWF
AVTNAIHRHGPLLTWLDTTPAEAVFEHPTAHDPDAILQAVTDAGLRGRGG
AGFPTATKWRFCRENADPERFLICNADEGEPGTFKDRVLLTRYPEHLFAG
MILAARAIGADKAILYLRYEYQYLLPQLEAARERIASAERVTLEIALGAG
AYVCGEESALIESLEGKPGRPRVRPPYPVTQGYLGHPTVVNNVETLVAVA
AIVGNGAAWWRALGTPDSSGPKLFCVSGDVAQPGLYEFPYGVALGDVVTA
ARPLGTRYAVQVSGPSGTLLPATPEQLARPLAFEALPCNGTVMVFDVRRD
PVAIVHHFARFFAHESCGFCTPCRVGTQLIAKTFEKIAAGYATRFDLERL
APALEAMRLASNCGFGLSAGNPVRDLIAHFRQQLEAQLQPHDFIPAFSLD
AELAATRHLAQFEQPEV
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 chain5xf9 Chain E Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xf9 Structural basis of the redox switches in the NAD(+)-reducing soluble [NiFe]-hydrogenase
Resolution2.58 Å
Binding residue
(original residue number in PDB)		P333 S478 C479 G480 F481 C482 C485 S523 N524 C525 F527
Binding residue
(residue number reindexed from 1)		P321 S466 C467 G468 F469 C470 C473 S511 N512 C513 F515
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5xf9, PDBe:5xf9, PDBj:5xf9
PDBsum5xf9
PubMed28860386
UniProtA0A077L6X8

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