Structure of PDB 4ue3 Chain TTT Binding Site BS03

Receptor Information
>4ue3 Chain TTT (length=264) Species: 83333 (Escherichia coli K-12) [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 chain4ue3 Chain TTT Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ue3 Mechanism of Hydrogen Activation by [Nife] Hydrogenases.
Resolution1.4 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
Enzyme Commision number 1.12.99.6: hydrogenase (acceptor).
Gene Ontology
Molecular Function
GO:0008901 ferredoxin hydrogenase activity
GO:0051536 iron-sulfur cluster binding
Cellular Component
GO:0009375 ferredoxin hydrogenase complex

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Molecular Function
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Cellular Component
External links
PDB RCSB:4ue3, PDBe:4ue3, PDBj:4ue3
PDBsum4ue3
PubMed26619250
UniProtP69739|MBHS_ECOLI Hydrogenase-1 small chain (Gene Name=hyaA)

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