Structure of PDB 5lry Chain S Binding Site BS01

Receptor Information
>5lry Chain S (length=263) Species: 199310 (Escherichia coli CFT073) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRIPVVWIHGLECTCCTESFIRSAHPLAKDVILSLISLDYDDTLMAAAGT
QAEEVFEDIITQYNGKYILAVEGNPPLGEQGMFCISSGRPFIEKLKRAAA
GASAIIAWGTCASWGCVQAARPNPTQATPIDKVITDKPIIKVPGCPPIPD
VMSAIITYMVTFDRLPDVDRMGRPLMFYGQRIHDKCYRRAHFDAGEFVQS
WDDDAARKGYCLYKMGCKGPTTYNACSSTRWNDGVSFPIQSGHGCLGCAE
NGFWDRGSFYSRV
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 chain5lry 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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PDB5lry Mechanistic Exploitation of a Self-Repairing, Blocked Proton Transfer Pathway in an O2-Tolerant [NiFe]-Hydrogenase.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		H187 C190 R193 C215 L216 C221 I243
Binding residue
(residue number reindexed from 1)		H183 C186 R189 C211 L212 C217 I239
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C149 C249 C252
Catalytic site (residue number reindexed from 1) C145 C245 C248
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:5lry, PDBe:5lry, PDBj:5lry
PDBsum5lry
PubMed30070475
UniProtP69739|MBHS_ECOLI Hydrogenase-1 small chain (Gene Name=hyaA)

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