Structure of PDB 1jgu Chain H Binding Site BS01

Receptor Information
>1jgu Chain H (length=217) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVKLVESRGGLVKPGGSLQLSCAASGFTFSGYAMSWFRLTPEKRLEWVAS
IYNGFRIHYLDSVKGRFTISSDYARNILYLQMSTLRSEDTAMYYCSRGDA
YSRYFDVWGAGTTVTVSAAKTTAPSVYPLAPVCGDTTGSSVTLGCLVKGY
FPEPVTLTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTSSTWPSQSITC
NVAHPASSTKVDKKIEP
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)		S50 Y52 H58 A97 R100
Binding residue
(residue number reindexed from 1)		S50 Y52 H58 A100 R103
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links