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Structure of PDB 1mjj Chain A Binding Site BS01

Receptor Information
>1mjj Chain A (length=218) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIVMTQAAPSVPVTPGESVSISCRSSKSLLHSNGNTYLYWFLQRPGQSPQ
LLIYRMSNLASGVPDRFSGSGSGTAFTLRISRVEAEDVGVYYCLQHLEYP
FTFGAGTKLELKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDIN
VKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCE
ATHKTSTSPIVKSFNRNE
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 chain1mjj Chain A Residue 1001 [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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PDB1mjj 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)		Y32 L89 H91 L92 Y94 F96
Binding residue
(residue number reindexed from 1)		Y37 L94 H96 L97 Y99 F101
Annotation score1
Binding affinityMOAD: Kd=1.83nM
PDBbind-CN: -logKd/Ki=8.74,Kd=1.83nM
External links

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