Structure of PDB 1mh5 Chain B Binding Site BS01

Receptor Information

>1mh5 Chain B (length=172) Species: 10090 (Mus musculus)

VQLQQPGAELVKPGASVKLSCKASGYTFTSNWINWVKQRPGQGLEWIGNI
YPDSYRTNYNEKFKRKATLTVDTSSSTAYMQLSSLTSDDSAVYYCVRKHY
SYDGVVYWGQGTLVTVSAAKTTAPSVYPLAPVVTLGCLVKGYFPEPVTLT
WVHTFPAVLQSDLYTLSSSVTV

Ligand information

• Ligand ID: HAL
• InChI: InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1
• InChIKey: DKQZZKSBRCTCQU-QFIPXVFZSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)CCNC(=O)CO[P@@](=O)([C@@H](Cc2ccccc2)NC(=O)CCCC(=O)O)O
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)CCNC(=O)COP(=O)(C(Cc2ccccc2)NC(=O)CCCC(=O)O)O
  CACTVS 3.341: OC(=O)CCCC(=O)N[CH](Cc1ccccc1)[P](O)(=O)OCC(=O)NCCc2ccccc2
  CACTVS 3.341: OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc2ccccc2
  ACDLabs 10.04: O=C(O)CCCC(=O)NC(P(=O)(O)OCC(=O)NCCc1ccccc1)Cc2ccccc2
• Formula: C23 H29 N2 O7 P
• Name: N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE
• DrugBank: DB07881
• ZINC: ZINC000015682442
• PDB chain: 1mh5 Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1mh5 High-resolution crystal structure of the Fab-fragments of a family of mouse catalytic antibodies with esterase activity
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): W33 N35 K95
• Binding residue (residue number reindexed from 1): W32 N34 K98
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.61nM
  PDBbind-CN: -logKd/Ki=9.21,Kd=0.61nM

External links

• PDB: RCSB:1mh5, PDBe:1mh5, PDBj:1mh5
• PDBsum: 1mh5
• PubMed: 12948492
• UniProt: P01863|GCAA_MOUSE Ig gamma-2A chain C region, A allele (Gene Name=Ighg)