Structure of PDB 1jgu Chain L Binding Site BS01

Receptor Information
>1jgu Chain L (length=220) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVVMTQSPLSLPVSLGDQASISCRSSQSLVHSNGNTYLHWYLQKPGQSPK
LLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYFCSQSTHVP
PLTFGAGTKLELKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDI
NVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTC
EATHKTSTSPIVKSFNRNEC
Ligand information
Ligand IDHBC
InChIInChI=1S/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/t16-,17+,18+,20+/m0/s1
InChIKeyXJQDTOANLAPEIM-JRBPQWBISA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1ccccc1)C4(N)C2CCC(C2)C4c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2C3CCC(C3)C2(C(=O)c4ccccc4)N
CACTVS 3.341N[C]1([CH]2CC[CH](C2)[CH]1c3ccccc3)C(=O)c4ccccc4
CACTVS 3.341N[C@@]1([C@@H]2CC[C@@H](C2)[C@H]1c3ccccc3)C(=O)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H]2[C@H]3CC[C@H](C3)[C@@]2(C(=O)c4ccccc4)N
FormulaC20 H21 N O
Name(2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE;
BICYCLO[2.2.1]HEPTANE
ChEMBL
DrugBankDB07883
ZINCZINC000006581971
PDB chain1jgu Chain H Residue 3001 [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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PDB1jgu Structural basis for a disfavored elimination reaction in catalytic antibody 1D4.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V94 P95 L96
Binding residue
(residue number reindexed from 1)		V99 P100 L102
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links