Structure of PDB 1e3d Chain A Binding Site BS02

Receptor Information
>1e3d Chain A (length=262) Species: 876 (Desulfovibrio desulfuricans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRPSVVYLHAAECTGCSEALLRTYQPFIDTLILDTISLDYHETIMAAAGE
AAEEALQAAVNGPDGFICLVEGAIPTGMDNKYGYIAGHTMYDICKNILPK
AKAVVSIGTCACYGGIQAAKPNPTAAKGINDCYADLGVKAINVPGCPPNP
LNMVGTLVAFLKGQKIELDEVGRPVMFFGQSVHDLCERRKHFDAGEFAPS
FNSEEARKGWCLYDVGCKGPETYNNCPKVLFNETNWPVAAGHPCIGCSEP
NFWDDMTPFYQN
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 chain1e3d Chain A Residue 268 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e3d [Nife] Hydrogenase from Desulfovibrio Desulfuricans Atcc 27774: Gene Sequencing, Three-Dimensional Structure Determination and Refinement at 1.8 A and Modelling Studies of its Interaction with the Tetrahaem Cytochrome C3.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H187 C190 R192 R193 F196 C215 L216 C221 P224
Binding residue
(residue number reindexed from 1)		H183 C186 R188 R189 F192 C211 L212 C217 P220
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C17 C20 C114 C150 H187 C190 C215 C221 C230 P241 C248 C251
Catalytic site (residue number reindexed from 1) C13 C16 C110 C146 H183 C186 C211 C217 C226 P237 C244 C247
Enzyme Commision number 1.12.2.1: cytochrome-c3 hydrogenase.
Gene Ontology
Molecular Function
GO:0008901 ferredoxin hydrogenase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0047806 cytochrome-c3 hydrogenase activity
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:0009375 ferredoxin hydrogenase complex
GO:0016020 membrane
GO:0042597 periplasmic space
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:1e3d, PDBe:1e3d, PDBj:1e3d
PDBsum1e3d
PubMed11191224
UniProtQ9L869

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