Structure of PDB 1riv Chain H Binding Site BS01

Receptor Information
>1riv 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 IDOBE
InChIInChI=1S/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20)/t10-,12+,13-,14+/m0/s1
InChIKeyXCJJCRPRQYXLRE-AHLTXXRQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N@H+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3cccc(c3)O)C(=O)[O-]
CACTVS 3.341C[NH+]1[CH]2CC[CH]1[CH]([CH](C2)OC(=O)c3cccc(O)c3)C([O-])=O
OpenEye OEToolkits 1.5.0C[NH+]1C2CCC1C(C(C2)OC(=O)c3cccc(c3)O)C(=O)[O-]
ACDLabs 10.04[O-]C(=O)C3C1[NH+](C)C(CC1)CC3OC(=O)c2cccc(O)c2
CACTVS 3.341C[NH+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3cccc(O)c3)C([O-])=O
FormulaC16 H19 N O5
Name3-(3-HYDROXY-BENZOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID;
META-OXYBENZOYLECGONINE
ChEMBL
DrugBank
ZINCZINC000006481301
PDB chain1riv Chain H Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1riv Carving a Binding Site: Structural Study of an Anti-Cocaine Antibody in Complex with Three Cocaine Analogs
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D31 W33 V95 P96 Q97 L98 G99
Binding residue
(residue number reindexed from 1)		D31 W33 V101 P102 Q103 L104 G105
Annotation score1
External links