Structure of PDB 1mjj Chain H Binding Site BS01

Receptor Information

>1mjj Chain H (length=210) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QVQLQQPGAELVKPGASVKLSCKASGYTFTNYWINWVKQRPGQGLEWIGN
IYPGSSYTHYNEKFKNKATLTVDTSSSTAYMQLSSLTSDDSAVYYCANKL
GWFPYWGQGTLVTVSAAKTTAPSVYPLAPVCSSVTLGCLVKGYFPEPVTL
TWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITCNVAHPAS
STKVDKKIEP

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

Software	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

PDB chain

1mjj Chain H Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1mjj 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)	W33 N35 K99
Annotation score	1
Binding affinity	MOAD: Kd=1.83nM

External links

PDB	RCSB:1mjj, PDBe:1mjj, PDBj:1mjj
PDBsum	1mjj
PubMed	12948492

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