Structure of PDB 6fpo Chain S Binding Site BS03

Receptor Information
>6fpo 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 chain6fpo 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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PDB6fpo Mechanistic Exploitation of a Self-Repairing, Blocked Proton Transfer Pathway in an O2-Tolerant [NiFe]-Hydrogenase.
Resolution1.05 Å
Binding residue
(original residue number in PDB)		C17 T18 C19 C20 E76 C115 C120 C149
Binding residue
(residue number reindexed from 1)		C14 T15 C16 C17 E73 C112 C117 C146
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C17 C20 C115 C149 H187 C190 C215 C221 C230 P242 C249 C252
Catalytic site (residue number reindexed from 1) C14 C17 C112 C146 H184 C187 C212 C218 C227 P239 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:6fpo, PDBe:6fpo, PDBj:6fpo
PDBsum6fpo
PubMed30070475
UniProtP69739|MBHS_ECOLI Hydrogenase-1 small chain (Gene Name=hyaA)

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