Structure of PDB 2wpn Chain B Binding Site BS03

Receptor Information
>2wpn Chain B (length=481) Species: 882 (Nitratidesulfovibrio vulgaris str. Hildenborough) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRTTIAIDPVTRIEGHLKAEVVVENGKVVDARLSGGMYRGFETILRGRDP
RDASQIVQRICGVCPTAHSTASVLALDEAFGAKVPNNGRITRNLIFGANY
LQSHILHFYHLSAQDFVQGPDTAPFVPRFPKSDLRLSKELNKAGVDQYIE
ALEVRRICHEMVALFGGRMPHVQGQVVGGATEIPTKEKLVEYAARFKKVR
DFVEQKYVPVVYTIGSKYKDMFKVGQGFKAALCVGAFPLDNSGKKHLFMP
GVYAKGKDMPFDPSKIKEYVKYSWFAEETTGLNYKEGKTIPAPDKAGAYS
FVKAPRYDGLSLEVGPLARMWVNNPELSPVGKKLLKDLFGISAKKFRDLG
EEAAFSLMGRHVARAEETYYMLGAIEGWLKEIKAGEDTVVMPAVPASAEG
TGFTEAPRGSLLHYVKVKDSKIDNYQIVSASLWNCNPRDDMGQRGAVEEA
LIGIPVDDIQNPVNVARLIRAFDPULGCAVH
Ligand information
Ligand IDSBY
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
InChIKeyIZWSFJTYBVKZNK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CCCCCCCCCCCC[N+](C)(C)CCC[S]([O-])(=O)=O
ACDLabs 10.04[O-]S(=O)(=O)CCC[N+](C)(CCCCCCCCCCCC)C
OpenEye OEToolkits 1.6.1CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
FormulaC17 H37 N O3 S
Name3-[DODECYL(DIMETHYL)AMMONIO]PROPANE-1-SULFONATE
ChEMBLCHEMBL1235854
DrugBank
ZINC
PDB chain2wpn Chain B Residue 1501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2wpn 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.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		Q128 V131 P134 F139 Y162
Binding residue
(residue number reindexed from 1)		Q114 V117 P120 F125 Y148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E28 C75 C78 H82 R422 S445 U489 C492
Catalytic site (residue number reindexed from 1) E14 C61 C64 H68 R408 S431 U475 C478
Enzyme Commision number 1.12.7.2: ferredoxin hydrogenase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008901 ferredoxin hydrogenase activity
GO:0016151 nickel cation binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:2wpn, PDBe:2wpn, PDBj:2wpn
PDBsum2wpn
PubMed20026074
UniProtQ72AS3

[Back to BioLiP]