Structure of PDB 1e08 Chain A Binding Site BS02

Receptor Information
>1e08 Chain A (length=371) Species: 876 (Desulfovibrio desulfuricans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVQIDEAKCIGCDTCSQYCPTAAIFGEMGEPHSIPHIEACINCGQCLTHC
PENAIYEAQSWVPEVEKKLKDGKVKCIAMPAPAVRYALGDAFGMPVGSVT
TGKMLAALQKLGFAHCWDTEFTADVTIWEEGSEFVERLTKKSDMPLPQFT
SCCPGWQKYAETYYPELLPHFSTCKSPIGMNGALAKTYGAERMKYDPKQV
YTVSIMPCIAKKYEGLRPELKSSGMRDIDATLTTRELAYMIKKAGIDFAK
LPDGKRDSLMGESTGGATIFGVTGGVMEAALRFAYEAVTGKKPDSWDFKA
VRGLDGIKEATVNVGGTDVKVAVVHGAKRFKQVCDDVKAGKSPYHFIEYM
ACPGGCVCGGGQPVMPGVLEA
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 chain1e08 Chain A Residue 2 [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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PDB1e08 Structural Model of the Fe-Hydrogenase/Cytochrome C553 Complex Combining Transverse Relaxation-Optimized Spectroscopy Experiments and Soft Docking Calculations.
ResolutionN/A
Binding residue
(original residue number in PDB)		V28 Y44 C45 I50 C66 N68 C69 G70 C72
Binding residue
(residue number reindexed from 1)		V2 Y18 C19 I24 C40 N42 C43 G44 C46
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) E130 E133 C152 S172 K211 E214 E219 C356
Enzyme Commision number 1.12.7.2: ferredoxin hydrogenase.
External links
PDB RCSB:1e08, PDBe:1e08, PDBj:1e08
PDBsum1e08
PubMed10748163
UniProtP07598|PHFL_NITV2 Periplasmic [Fe] hydrogenase large subunit (Gene Name=hydA)

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