Structure of PDB 5a4m Chain S Binding Site BS01

Receptor Information
>5a4m Chain S (length=263) Species: 1403831 (Escherichia coli str. K-12 substr. MC4100) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPRIPVVWIHGLECTCCTESFIRSAHPLAKDVILSLISLDYDDTLMAAAG
TQAEEVFEDIITQYNGKYILAVEGNPPLGEQGMFCISSGRPFIEKLKRAA
AGASAIIAWGTCASWGCVQAARPNPTQATPIDKVITDKPIIKVPGCPPIP
DVMSAIITYMVTFDRLPDVDRMGRPLMFYGQRIHDKCYRRAHFDAGEFVQ
SWDDDAARKGYCLYKMGCKGPTTYNACSSTRWNDGVSFPIQSGHGCLGCA
ENGFWDRGSFYSR
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 chain5a4m Chain S Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5a4m Mechanism of Hydrogen Activation by [Nife] Hydrogenases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H187 C190 R193 C215 L216 C221 I243
Binding residue
(residue number reindexed from 1)		H184 C187 R190 C212 L213 C218 I240
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: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:5a4m, PDBe:5a4m, PDBj:5a4m
PDBsum5a4m
PubMed26619250
UniProtP69739|MBHS_ECOLI Hydrogenase-1 small chain (Gene Name=hyaA)

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