Structure of PDB 1wcb Chain A Binding Site BS01

Receptor Information

>1wcb Chain A (length=213) Species: 10090 (Mus musculus)

DIELTQSPAIMAASPGEKVTITCSATSGVNYMHWFQQKPGTSPKLWIYST
SNLASAVPARFSGSGSGTSYSLTISRMEAEDAATYYCQQRSTYPFTFGGG
TKLELKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKID
GSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTS
TSPIVKSFNRNEC

Ligand information

• Ligand ID: PE1
• InChI: InChI=1S/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1
• InChIKey: GQMAOPRRHWJXFB-LBPRGKRZSA-N
• SMILES:
  ACDLabs 12.01: O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCCN
  OpenEye OEToolkits 1.9.2: Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCCCN)C(=O)O)O
  CACTVS 3.385: Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCCCN)C(O)=O)c1O
  OpenEye OEToolkits 1.9.2: Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCCCN)C(=O)O)O
  CACTVS 3.385: Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCCCN)C(O)=O)c1O
• Formula: C14 H24 N3 O7 P
• Name: N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-LYSINE;
  PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE
• ZINC: ZINC000013527831
• PDB chain: 1wcb Chain A Residue 1215

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1wcb Structural Basis for D-Amino Acid Transamination by the Pyridoxal- 5' -Phosphate - Dependent Catalytic Antibody 15A9.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): Y32 R91 S92 Y94 F96
• Binding residue (residue number reindexed from 1): Y31 R90 S91 Y93 F95
• Annotation score: 1
• Binding affinity: MOAD: Kd=26nM

External links

• PDB: RCSB:1wcb, PDBe:1wcb, PDBj:1wcb
• PDBsum: 1wcb
• PubMed: 16790434