Structure of PDB 1riu Chain H Binding Site BS01

Receptor Information
>1riu 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
GYFPEPVTVTWNSGALSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSQTV
TCNVAHPASSTQVDKKIVPK
Ligand information
Ligand IDRBE
InChIInChI=1S/C15H17NO4/c17-14(18)13-11-7-6-10(16-11)8-12(13)20-15(19)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2,(H,17,18)/t10-,11+,12-,13+/m0/s1
InChIKeyCMYJDRSCSOXYHG-QNWHQSFQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[O-]C(=O)[CH]1[CH]2CC[CH](C[CH]1OC(=O)c3ccccc3)[NH2+]2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)O[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)[O-])[NH2+]3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)OC2CC3CCC(C2C(=O)[O-])[NH2+]3
CACTVS 3.341[O-]C(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c3ccccc3)[NH2+]2
ACDLabs 10.04[O-]C(=O)C3C1[NH2+]C(CC1)CC3OC(=O)c2ccccc2
FormulaC15 H17 N O4
Name3-(BENZOYLOXY)-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID;
NOR-BENZOYLECGONINE
ChEMBL
DrugBank
ZINCZINC000004805032
PDB chain1riu Chain H Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1riu Carving a Binding Site: Structural Study of an Anti-Cocaine Antibody in Complex with Three Cocaine Analogs
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D31 W33 V95 Q97 L98 G99
Binding residue
(residue number reindexed from 1)		D31 W33 V101 Q103 L104 G105
Annotation score1
External links