Structure of PDB 3uqy Chain S Binding Site BS03

Receptor Information
>3uqy Chain S (length=265) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPRIPVVWIHGLECTCCTESFIRSAHPLAKDVILSLISLDYDDTLMAAAG
TQAEEVFEDIITQYNGKYILAVEGNPPLGEQGMFCISSGRPFIEKLKRAA
AGASAIIAWGTCASWGCVQAARPNPTQATPIDKVITDKPIIKVPGCPPIP
DVMSAIITYMVTFDRLPDVDRMGRPLMFYGQRIHDKCYRRAHFDAGEFVQ
SWDDDAARKGYCLYKMGCKGPTTYNACSSTRWNDGVSFPIQSGHGCLGCA
ENGFWDRGSFYSRVV
Ligand information
Ligand IDF4S
InChIInChI=1S/4Fe.3S
InChIKeyQQACTBFBZNWJMV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3
CACTVS 3.370[Fe]|1|2|S3[Fe]S|1[Fe]S|2[Fe]3
FormulaFe4 S3
NameFE4-S3 CLUSTER;
T-CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain3uqy Chain S Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uqy X-ray crystallographic and computational studies of the O2-tolerant [NiFe]-hydrogenase 1 from Escherichia coli.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		C17 C19 C20 C115 C120 C149
Binding residue
(residue number reindexed from 1)		C14 C16 C17 C112 C117 C146
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C149 C249 C252
Catalytic site (residue number reindexed from 1) C146 C246 C249
Enzyme Commision number 1.12.99.6: hydrogenase (acceptor).
Gene Ontology
Molecular Function
GO:0005515 protein binding
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:0006113 fermentation
GO:0009061 anaerobic respiration
GO:0009267 cellular response to starvation
GO:0019645 anaerobic electron transport chain
GO:1902421 hydrogen metabolic process
Cellular Component
GO:0005886 plasma membrane
GO:0009375 ferredoxin hydrogenase complex
GO:0016020 membrane
GO:0044569 [Ni-Fe] hydrogenase complex
GO:0098567 periplasmic side of plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3uqy, PDBe:3uqy, PDBj:3uqy
PDBsum3uqy
PubMed22431599
UniProtP69739|MBHS_ECOLI Hydrogenase-1 small chain (Gene Name=hyaA)

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