Structure of PDB 1mh5 Chain A Binding Site BS01

Receptor Information
>1mh5 Chain A (length=197) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIVMTQAAPSVSVTPGESVSISCRSSKSLLHSNGNTYLYWFLQRPGQSPQ
LLIYRMSNLASGVPDRFSGSGSGTAFTLRISRVEAEDVGVYYCLQHLEYP
FTFGAGTKLELKRADAAPTVSIFPPASVVCFLNNFYPKDINVKWKIDGSE
RQNGVLNSWTDQDSKDSTYSMSSTLTLTKRHNSYTCEATSPIVKSFN
Ligand information
Ligand IDHAL
InChIInChI=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
InChIKeyDKQZZKSBRCTCQU-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(=O)CO[P@@](=O)([C@@H](Cc2ccccc2)NC(=O)CCCC(=O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(=O)COP(=O)(C(Cc2ccccc2)NC(=O)CCCC(=O)O)O
CACTVS 3.341OC(=O)CCCC(=O)N[CH](Cc1ccccc1)[P](O)(=O)OCC(=O)NCCc2ccccc2
CACTVS 3.341OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc2ccccc2
ACDLabs 10.04O=C(O)CCCC(=O)NC(P(=O)(O)OCC(=O)NCCc1ccccc1)Cc2ccccc2
FormulaC23 H29 N2 O7 P
NameN-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE
ChEMBL
DrugBankDB07881
ZINCZINC000015682442
PDB chain1mh5 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1mh5 High-resolution crystal structure of the Fab-fragments of a family of mouse catalytic antibodies with esterase activity
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H27D Y32 L89 H91 L92 Y94 F96
Binding residue
(residue number reindexed from 1)		H31 Y37 L94 H96 L97 Y99 F101
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.21,Kd=0.61nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0030183 B cell differentiation
Cellular Component
GO:0005576 extracellular region
GO:0005886 plasma membrane

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1mh5, PDBe:1mh5, PDBj:1mh5
PDBsum1mh5
PubMed12948492
UniProtP01837|IGKC_MOUSE Immunoglobulin kappa constant (Gene Name=Igkc)

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