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Structure of PDB 1q72 Chain H Binding Site BS01

Receptor Information
>1q72 Chain H (length=220) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVTLQESGGGLVQPGGSMKLSCAASGFTFSDAWVDWVRQSPGKGLEWVAE
IRNKANNHATKYTESVKGRFTISRDDSKSSVYLQMNSLRAEDTGIYYCTS
VPQLGRGFAYWGQGTLVTVSAASTTPPSVYPLAPGSGGAGSMVTLGCLVK
GYFPEPVTVTWNSGALSSGVHTFPAVLNGDLYTLSSSVTVPSSTWPSQTV
TCNVAHPASSTQVDKKIVPK
Ligand information
Ligand IDCOC
InChIInChI=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
InChIKeyZPUCINDJVBIVPJ-LJISPDSOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)OC
CACTVS 3.341COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3
CACTVS 3.341COC(=O)[CH]1[CH](C[CH]2CC[CH]1N2C)OC(=O)c3ccccc3
OpenEye OEToolkits 1.5.0C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)OC
ACDLabs 10.04O=C(OC)C3C1N(C)C(CC1)CC3OC(=O)c2ccccc2
FormulaC17 H21 N O4
NameCOCAINE
ChEMBLCHEMBL370805
DrugBankDB00907
ZINCZINC000003875336
PDB chain1q72 Chain H Residue 401 [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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PDB1q72 Diversity in hapten recognition: structural study of an anti-cocaine antibody M82G2.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D31 W33 V95 Q97
Binding residue
(residue number reindexed from 1)		D31 W33 V101 Q103
Annotation score1
Binding affinityMOAD: Kd=0.0000123M
PDBbind-CN: -logKd/Ki=6.85,Kd=0.14uM
External links

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