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Receptor Information

>1axs Chain L (length=211) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ELVLTQSPSSMYASLGERVTITCKASQDINSYLNWFQQKPGKSPKTLIYR
TNRLVDGVPSRFSGSGSGQDYSLTISSLEYEDMGIYYCLQYDEFPYTFGS
GTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKV
DNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQG
LSSPVTKSFNR

Ligand ID

HOP

InChI

InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1

InChIKey

OBWILOKKNDYPLX-HBMCJLEFSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C(O)CCCNC(=O)c1ccc(cc1)C3CCC(c2ccccc2)CC3O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)[C@H]2CC[C@@H]([C@H](C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O
CACTVS 3.341	O[C@H]1C[C@H](CC[C@@H]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C2CCC(C(C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O
CACTVS 3.341	O[CH]1C[CH](CC[CH]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3

Formula

C23 H27 N O4

Name

(1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL;
OXY-COPE-HAPTEN

PDB chain

1axs Chain H Residue 1006 [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	1axs The interplay between binding energy and catalysis in the evolution of a catalytic antibody.
Resolution	2.6 Å
Binding residue (original residue number in PDB)	F36 L89 Y91
Binding residue (residue number reindexed from 1)	F36 L89 Y91
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.77,Kd=17nM

Enzyme Commision number

	Cellular Component
GO:0005576	extracellular region

PDB	RCSB:1axs, PDBe:1axs, PDBj:1axs
PDBsum	1axs
PubMed	9305839
UniProt	Q7Z3Y4

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Structure of PDB 1axs Chain L Binding Site BS01