Structure of PDB 5zwr Chain B Binding Site BS01

Receptor Information
>5zwr Chain B (length=387) Species: 256318 (metagenome) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDLLTNVAENYVNQDLFAGIEWRIDQDGKPIFQGCAGVKDIETRTFIPKN
AIYRIYSMTKPIVSFLAMMLIERGVFRLSSPIQNFDPRFKSMKVIDQHAH
IEPATALITIEHLLTHQAGFSYDFSLGCPISAHYRDAQLIEDGGRDLTDM
MGVLAELPLVFHPGTQWKYSISTDVLAHIIECATGERVDDLLQRLIFDPL
DMQDTGFSLPLDGASRLMEVYGMRSLAGLPALKPAPHVLVPADLGSSHPT
DDPDFRRGGHGLYSTLDDYMAFANMLLSGQTPEGETLLSPAVLKLALAPR
VHFGARGMRINDEPFAGYSWNLLGRVMTDVGAAAYATHLGEFGWSGAAAT
YFWVDPTKNMTGCVMTQFLGSQHPIGSDMQAAAMSML
Ligand information
Ligand ID9KL
InChIInChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1
InChIKeyDKYWVDODHFEZIM-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](C(O)=O)c1cccc(c1)C(=O)c2ccccc2
OpenEye OEToolkits 2.0.6CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
OpenEye OEToolkits 2.0.6C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O
CACTVS 3.385C[C@H](C(O)=O)c1cccc(c1)C(=O)c2ccccc2
ACDLabs 12.01c1cc(C(C)C(=O)O)cc(c1)C(=O)c2ccccc2
FormulaC16 H14 O3
Name(2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid;
Dexketoprofen
ChEMBLCHEMBL75435
DrugBankDB09214
ZINCZINC000000005560
PDB chain5zwr Chain B Residue 402 [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]
PDB5zwr Structural Basis for the Enantioselectivity of Esterase Est-Y29 toward (S)-Ketoprofen
Resolution1.69 Å
Binding residue
(original residue number in PDB)		Y57 S58 F125 R225 L227 H261 A348
Binding residue
(residue number reindexed from 1)		Y56 S57 F124 R224 L226 H260 A347
Annotation score1
External links