Structure of PDB 1i7z Chain B Binding Site BS01

Receptor Information

>1i7z Chain B (length=220) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QVQLQQSGPELKKPGETVKISCKTSGYSFTNYGMNWVKQAPGKGLKWMGW
INTYTGEPTYADDFRGRFAFSLATSASTAYLQIINLKNEDTATYFCETYD
SPLGDYWGQGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYF
PEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYIC
NVNHKPSNTKVDKKVEPKSC

Ligand information

Ligand ID

COC

InChI

InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1

InChIKey

ZPUCINDJVBIVPJ-LJISPDSOSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)OC
CACTVS 3.341	COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3
CACTVS 3.341	COC(=O)[CH]1[CH](C[CH]2CC[CH]1N2C)OC(=O)c3ccccc3
OpenEye OEToolkits 1.5.0	C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)OC
ACDLabs 10.04	O=C(OC)C3C1N(C)C(CC1)CC3OC(=O)c2ccccc2

Formula

C17 H21 N O4

Name

COCAINE

PDB chain

1i7z Chain A Residue 301 [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	1i7z Crystal structure of a cocaine-binding antibody.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	Y95 S97 P98 D101
Binding residue (residue number reindexed from 1)	Y99 S101 P102 D105
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.40,Kd=0.4uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1i7z, PDBe:1i7z, PDBj:1i7z
PDBsum	1i7z
PubMed	11469854
UniProt	P01857\|IGHG1_HUMAN Immunoglobulin heavy constant gamma 1 (Gene Name=IGHG1)

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