Structure of PDB 5xvc Chain S Binding Site BS01

Receptor Information
>5xvc Chain S (length=268) Species: 1080067 (Citrobacter sp. S-77) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQRPPVIWIGAQECTGCTESLLRATHPTVENLVLETISLEYHEVLSAAFG
HQVEENKHNALEKYKGQYVLVVDGSIPLKDNGIYCMVAGEPIVDHIRRAA
EGAAAIIAIGSCAAWGGVAAAGVNPTGAVGLQEVLPGKTIINIPGCPPNP
HNFLATVAHIITYGKPPKLDAKNRPTFAYGRLIHEHCERRPHFDAGRFAK
EFGDEGHREGWCLYHLGCKGPETYGNCSTLQFCDVGGVWPVAIGHPCYGC
NEEGIGFHKGIHQLAHVE
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 chain5xvc Chain S Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xvc Redox-dependent conformational changes of a proximal [4Fe-4S] cluster in Hyb-type [NiFe]-hydrogenase to protect the active site from O2.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H192 C195 R197 R198 C220 L221 Y222 C226 P229
Binding residue
(residue number reindexed from 1)		H184 C187 R189 R190 C212 L213 Y214 C218 P221
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:5xvc, PDBe:5xvc, PDBj:5xvc
PDBsum5xvc
PubMed30328414
UniProtA0A3B6UEQ0

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