Structure of PDB 5xf9 Chain B Binding Site BS01

Receptor Information
>5xf9 Chain B (length=234) Species: 297 (Hydrogenophilus thermoluteolus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASETFTLDEESIPFVPGQTVLEAALAAGRYIPHLCWHPEMGNHGSCRLCV
VEANGRIQASCALPAQPGLQVVSKSETLTRVRRTLLEMLFAEGNHFCPGC
EKSGDCLLQALAYAHGMTASHFDPFYPQRRIDASHPDLWLDPNRCILCGL
CVRASLAEGKEALVIGGRGIASRLLATSASGRLGDTALAATDRAARICPV
GALNFKAAGFTTPIGKRRFDHRPPEAMSDKERYT
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 B Residue 301 [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)		F98 H103 F104 C105 C108 S111 C114 G209
Binding residue
(residue number reindexed from 1)		F90 H95 F96 C97 C100 S103 C106 G201
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008137 NADH dehydrogenase (ubiquinone) activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051537 2 iron, 2 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0042773 ATP synthesis coupled electron transport
GO:1902600 proton transmembrane transport
Cellular Component
GO:0016020 membrane

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Cellular Component
External links
PDB RCSB:5xf9, PDBe:5xf9, PDBj:5xf9
PDBsum5xf9
PubMed28860386
UniProtA0A077L885

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