Structure of PDB 1hfe Chain L Binding Site BS04

Receptor Information
>1hfe Chain L (length=396) Species: 882 (Nitratidesulfovibrio vulgaris str. Hildenborough) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRTVMERIEYEMHTPDPKADPDKLHFVQIDEAKCIGCDTCSQYCPTAAIF
GEMGEPHSIPHIEACINCGQCLTHCPENAIYEAQSWVPEVEKKLKDGKVK
CIAMPAPAVRYALGDAFGMPVGSVTTGKMLAALQKLGFAHCWDTEFTADV
TIWEEGSEFVERLTKKSDMPLPQFTSCCPGWQKYAETYYPELLPHFSTCK
SPIGMNGALAKTYGAERMKYDPKQVYTVSIMPCIAKKYEGLRPELKSSGM
RDIDATLTTRELAYMIKKAGIDFAKLPDGKRDSLMGESTGGATIFGVTGG
VMEAALRFAYEAVTGKKPDSWDFKAVRGLDGIKEATVNVGGTDVKVAVVH
GAKRFKQVCDDVKAGKSPYHFIEYMACPGGCVCGGGQPVMPGVLEA
Ligand information
Ligand IDPDT
InChIInChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
InChIKeyZJLMKPKYJBQJNH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CS)CS
ACDLabs 10.04
CACTVS 3.341		SCCCS
FormulaC3 H8 S2
Name1,3-PROPANEDITHIOL
ChEMBL
DrugBank
ZINCZINC000003860693
PDB chain1hfe Chain L Residue 425 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1hfe Desulfovibrio desulfuricans iron hydrogenase: the structure shows unusual coordination to an active site Fe binuclear center.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		C178 K237 F296 M376 C382
Binding residue
(residue number reindexed from 1)		C177 K236 F295 M375 C381
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E156 E159 C178 S198 K237 E240 E245 C382
Catalytic site (residue number reindexed from 1) E155 E158 C177 S197 K236 E239 E244 C381
Enzyme Commision number 1.12.7.2: ferredoxin hydrogenase.
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0008901 ferredoxin hydrogenase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Cellular Component
External links
PDB RCSB:1hfe, PDBe:1hfe, PDBj:1hfe
PDBsum1hfe
PubMed10368269
UniProtP07598|PHFL_NITV2 Periplasmic [Fe] hydrogenase large subunit (Gene Name=hydA)

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