Structure of PDB 5xvd Chain S Binding Site BS04

Receptor Information
>5xvd Chain S (length=269) Species: 1686381 (Citrobacter sp. MGH106) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQRPPVIWIGAQECTGCTESLLRATHPTVENLVLETISLEYHEVLSAAFG
HQVEENKHNALEKYKGQYVLVVDGSIPLKDNGIYCMVAGEPIVDHIRRAA
EGAAAIIAIGSCAAWGGVAAAGVNPTGAVGLQEVLPGKTIINIPGCPPNP
HNFLATVAHIITYGKPPKLDAKNRPTFAYGRLIHEHCERRPHFDAGRFAK
EFGDEGHREGWCLYHLGCKGPETYGNCSTLQFCDVGGVWPVAIGHPCYGC
NEEGIGFHKGIHQLAHVEN
Ligand information
Ligand ID8JU
InChIInChI=1S/4Fe.O.4S
InChIKeyRAQKYMZLKKCSFU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6O1[Fe]S[Fe]2S[Fe]3[S]2[Fe]1S3
CACTVS 3.385O1[Fe]S[Fe]2S[Fe](S[Fe]1)S2
FormulaFe4 O S4
NameFE4-S4-O CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain5xvd Chain S Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xvd Redox-dependent conformational changes of a proximal [4Fe-4S] cluster in Hyb-type [NiFe]-hydrogenase to protect the active site from O2.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		C22 T23 G24 C25 D81 G118 C120 C154 P155
Binding residue
(residue number reindexed from 1)		C14 T15 G16 C17 D73 G110 C112 C146 P147
Annotation score1
Enzymatic activity
Enzyme Commision number 1.12.99.6: hydrogenase (acceptor).
Gene Ontology
Molecular Function
GO:0008901 ferredoxin hydrogenase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0033748 hydrogenase (acceptor) activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051538 3 iron, 4 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0009061 anaerobic respiration
Cellular Component
GO:0009375 ferredoxin hydrogenase complex
GO:0016020 membrane
GO:0044569 [Ni-Fe] hydrogenase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5xvd, PDBe:5xvd, PDBj:5xvd
PDBsum5xvd
PubMed30328414
UniProtA0A0J1PJ79

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