Structure of PDB 1ybk Chain C Binding Site BS01

Receptor Information
>1ybk Chain C (length=49) Species: 2280 (Staphylothermus marinus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
INETADDIVYRLTVIIDDRYESLKNLITLRADRLEMIINDNVSTILASI
Ligand information
Ligand IDBEQ
InChIInChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)
InChIKeyMRUAUOIMASANKQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O
ACDLabs 10.04[O-]C(=O)C[N+](CCCNC(=O)CCCCCCCCCCC)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
FormulaC19 H38 N2 O3
NameN-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXODODECYL)AMINO]-1-PROPANAMINIUM INNER SALT;
N-[3-(DODECANOYLAMINO)PROPYL]-N,N-DIMETHYLGLYCINATE;
COCOAMIDOPROPYLBETAINE
ChEMBLCHEMBL1231297
DrugBank
ZINC
PDB chain1ybk Chain C Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ybk Favourable mediation of crystal contacts by cocoamidopropylbetaine (CAPB).
Resolution1.45 Å
Binding residue
(original residue number in PDB)		S25 N28 L29 L32 R33
Binding residue
(residue number reindexed from 1)		S22 N25 L26 L29 R30
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links