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Structure of PDB 1axs Chain H Binding Site BS01

Receptor Information
>1axs Chain H (length=221) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVQLLESGAELMKPGASVKISCKATGYTFSSFWIEWVKQRPGHGLEWIGE
ILPGSGGTHYNEKFKGKATFTADKSSNTAYMQLSSLTSEDSAVYYCARGH
SYYFYDGDYWGQGTSVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVK
DYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQT
YICNVNHKPSNTKVDKKVEPK
Ligand information
Ligand IDHOP
InChIInChI=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
InChIKeyOBWILOKKNDYPLX-HBMCJLEFSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCNC(=O)c1ccc(cc1)C3CCC(c2ccccc2)CC3O
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@H]2CC[C@@H]([C@H](C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O
CACTVS 3.341O[C@H]1C[C@H](CC[C@@H]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2CCC(C(C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O
CACTVS 3.341O[CH]1C[CH](CC[CH]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3
FormulaC23 H27 N O4
Name(1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL;
OXY-COPE-HAPTEN
ChEMBL
DrugBankDB07909
ZINCZINC000006582201
PDB chain1axs Chain H Residue 1006 [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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PDB1axs The interplay between binding energy and catalysis in the evolution of a catalytic antibody.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		E35 G95 H96 Y1001 D101 W103
Binding residue
(residue number reindexed from 1)		E35 G99 H100 Y105 D108 W110
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.77,Kd=17nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1axs, PDBe:1axs, PDBj:1axs
PDBsum1axs
PubMed9305839
UniProtP01857|IGHG1_HUMAN Immunoglobulin heavy constant gamma 1 (Gene Name=IGHG1)

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