Structure of PDB 1a0q Chain H Binding Site BS02

Receptor Information

>1a0q Chain H (length=205) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VQLQESDAELVKPGASVKISCKASGYTFTDHVIHWVKQKPEQGLEWIGYI
SPGNGDIKYNEKFKGKATLTADKSSSTAYMQLNSLTSEDSAVYLCKRGYY
VDYWGQGTTLTVSSAKTTPPSVYPLAPSMVTLGCLVKGYFPEPVTVTWNS
GSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKV
DKKIE

Ligand information

Ligand ID

HEP

InChI

InChI=1S/C15H22NO6P/c1-2-3-9-14(16-13(17)10-11-15(18)19)23(20,21)22-12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t14-/m1/s1

InChIKey

FJQWWGCHPFSERW-CQSZACIVSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCC(NC(=O)CCC(=O)O)P(=O)(O)Oc1ccccc1
CACTVS 3.341	CCCC[CH](NC(=O)CCC(O)=O)[P](O)(=O)Oc1ccccc1
ACDLabs 10.04	O=P(Oc1ccccc1)(O)C(NC(=O)CCC(=O)O)CCCC
CACTVS 3.341	CCCC[C@H](NC(=O)CCC(O)=O)[P@](O)(=O)Oc1ccccc1
OpenEye OEToolkits 1.5.0	CCCC[C@H](NC(=O)CCC(=O)O)[P@@](=O)(O)Oc1ccccc1

Formula

C15 H22 N O6 P

Name

PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHOSPHONATE

PDB chain

1a0q Chain H Residue 214 [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	1a0q A comparison of the crystallographic structures of two catalytic antibodies with esterase activity.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	H35 K93 Y96 Y97
Binding residue (residue number reindexed from 1)	H34 K96 Y99 Y100
Annotation score	1
Binding affinity	MOAD: Ki=27nM PDBbind-CN: -logKd/Ki=7.57,Ki=27nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1a0q, PDBe:1a0q, PDBj:1a0q
PDBsum	1a0q
PubMed	9753552
UniProt	P01869\|IGH1M_MOUSE Ig gamma-1 chain C region, membrane-bound form (Gene Name=Ighg1)

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