Structure of PDB 5jrd Chain S Binding Site BS03

Receptor Information
>5jrd Chain S (length=264) Species: 199310 (Escherichia coli CFT073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPRIPVVWIHGLECTCCTESFIRSAHPLAKDVILSLISLDYDDTLMAAAG
TQAEEVFEDIITQYNGKYILAVEGNPPLGEQGMFCISSGRPFIEKLKRAA
AGASAIIAWGTCASWGCVQAARPNPTQATPIDKVITDKPIIKVPGCPPIP
DVMSAIITYMVTFDRLPDVDRMGRPLMFYGQRIHDKCYRRAHFDAGEFVQ
SWDDDAARKGYCLYKMGCKGPTTYNACSSTRWNDGVSFPIQSGHGCLGCA
ENGFWDRGSFYSRV
Ligand information
Ligand IDSF3
InChIInChI=1S/4Fe.3S
InChIKeyQQACTBFBZNWJMV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7S1[Fe][S@@]2[Fe]1[S@@]([Fe]2)[Fe]
OpenEye OEToolkits 2.0.7S1[Fe][S]2[Fe]1[S]([Fe]2)[Fe]
CACTVS 3.385[Fe]S[Fe]S[Fe]S[Fe]
FormulaFe4 S3
NameFE4-S3 CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain5jrd 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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PDB5jrd Importance of the Active Site "Canopy" Residues in an O2-Tolerant [NiFe]-Hydrogenase.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		C17 T18 C19 C20 C115 C120 C149
Binding residue
(residue number reindexed from 1)		C14 T15 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: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:0005886 plasma membrane
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:5jrd, PDBe:5jrd, PDBj:5jrd
PDBsum5jrd
PubMed28001048
UniProtP69740|MBHS_ECOL6 Hydrogenase-1 small chain (Gene Name=hyaA)

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