Structure of PDB 3ze8 Chain A Binding Site BS05

Receptor Information
>3ze8 Chain A (length=277) Species: 882 (Nitratidesulfovibrio vulgaris str. Hildenborough) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPPVFWLQGQGCTGCSVTLLNSVHPSIADVLLKVISLEFHPTVMAWEGEH
AIEHMRKVAEKFKGKFFLVIEGSVPVEADGKYCIIGEANHHEISMVDALK
EFGPNAAAVLAVGTCAAYGGIPAAEGSETGATAVSKFLGDNGIKTPVVNI
PGCPPHPDWIVGTVVLALDAIKKNGLEGGLAEVVKVLDSDGRPTPFFGRN
IHENCPYLDKYDEGVMSATFTDKVGCRYDLGCKGPMTMADCFERKWNGGV
NWCVQNAVCIGCVEPDFPDGKSPFYQA
Ligand information
Ligand IDC15
InChIInChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1
InChIKeyIZWSFJTYBVKZNK-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)CCC[N+](C)(CCCCCCCCCCCC)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O
CACTVS 3.341CCCCCCCCCCCC[N+](C)(C)CCC[S](O)(=O)=O
FormulaC17 H38 N O3 S
NameN-DODECYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE
ChEMBL
DrugBankDB02643
ZINCZINC000014880434
PDB chain3ze8 Chain A Residue 1286 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ze8 The Three-Dimensional Structure of [Nifese] Hydrogenase from Desulfovibrio Vulgaris Hildenborough: A Hydrogenase without a Bridging Ligand in the Active Site in its Oxidised, "as-Isolated" State.
Resolution1.801 Å
Binding residue
(original residue number in PDB)		F73 L174
Binding residue
(residue number reindexed from 1)		F67 L168
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C18 C21 C121 C159 H208 C211 C232 C238 C247 C259 C265 C268
Catalytic site (residue number reindexed from 1) C12 C15 C115 C153 H202 C205 C226 C232 C241 C253 C259 C262
Enzyme Commision number 1.12.2.1: cytochrome-c3 hydrogenase.
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:3ze8, PDBe:3ze8, PDBj:3ze8
PDBsum3ze8
PubMed
UniProtQ72AS4

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