Structure of PDB 1wht Chain A Binding Site BS01

Receptor Information

>1wht Chain A (length=256) Species: 4565 (Triticum aestivum)

GHAADRIARLPGQPAVDFDMYSGYITVDEGAGRSLFYLLQEAPEDAQPAP
LVLWLNGGPGCSSVAYGASEELGAFRVKPRGAGLVLNEYRWNKVANVLFL
DSPAGVGFSYTNTSSDIYTSGDNRTAHDSYAFLAKWFERFPHYKYRDFYI
AGESYAGHYVPELSQLVHRSKNPVINLKGFMVGNGLIDDYHDYVGTFEFW
WNHGIVSDDTYRRLKEACLHDSFIHPSPACDAATDVATAEQGNIDMYSLY
TPVCNI

Ligand information

• Ligand ID: BZS
• InChI: InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1
• InChIKey: GTOFKXZQQDSVFH-SECBINFHSA-N
• SMILES:
  CACTVS 3.341: OC(=O)C[C@@H](Cc1ccccc1)C(O)=O
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)C[C@H](CC(=O)O)C(=O)O
  ACDLabs 10.04: O=C(O)CC(C(=O)O)Cc1ccccc1
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)CC(CC(=O)O)C(=O)O
  CACTVS 3.341: OC(=O)C[CH](Cc1ccccc1)C(O)=O
• Formula: C11 H12 O4
• Name: L-BENZYLSUCCINIC ACID
• ChEMBL: CHEMBL259621
• DrugBank: DB07506
• ZINC: ZINC000000291743
• PDB chain: 1wht Chain A Residue 430

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1wht Structure of the complex of L-benzylsuccinate with wheat serine carboxypeptidase II at 2.0-A resolution.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): N51 G52 G53 C56 Y60 E145 S146 Y147 Y239
• Binding residue (residue number reindexed from 1): N56 G57 G58 C61 Y66 E153 S154 Y155 Y247
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.2mM
  PDBbind-CN: -logKd/Ki=3.70,Ki=0.2mM

Enzymatic activity

• Catalytic site (original residue number in PDB): G53 S146 Y147
• Catalytic site (residue number reindexed from 1): G58 S154 Y155
• Enzyme Commision number: 3.4.16.6: carboxypeptidase D.

Gene Ontology

Molecular Function

• GO:0004185 serine-type carboxypeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1wht, PDBe:1wht, PDBj:1wht
• PDBsum: 1wht
• PubMed: 7727364
• UniProt: P08819|CBP2_WHEAT Serine carboxypeptidase 2 (Gene Name=CBP2)