Structure of PDB 3cfb Chain A Binding Site BS01

Receptor Information
>3cfb Chain A (length=218) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIVMTQAAFSNPVTLGTSASISCRSTKSLLHSNGITYLYWYLQKPGQSPQ
LLIYQMSNLASGVPDRFSSSGSGTDFTLRISRVEAEDVGVYYCAQNLELP
PTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDIN
VKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCE
ATHKTSTSPIVKSFNRNE
Ligand information
Ligand IDSPB
InChIInChI=1S/C19H19NO3/c21-18(7-4-8-19(22)23)20-17-13-11-16(12-14-17)10-9-15-5-2-1-3-6-15/h1-3,5-6,9-14H,4,7-8H2,(H,20,21)(H,22,23)/b10-9+
InChIKeyFTXJWRRYLLRFMG-MDZDMXLPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C=Cc2ccc(cc2)NC(=O)CCCC(=O)O
CACTVS 3.341OC(=O)CCCC(=O)Nc1ccc(cc1)/C=C/c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)\C=C\c2ccc(cc2)NC(=O)CCCC(=O)O
CACTVS 3.341OC(=O)CCCC(=O)Nc1ccc(cc1)C=Cc2ccccc2
ACDLabs 10.04O=C(Nc1ccc(cc1)\C=C\c2ccccc2)CCCC(=O)O
FormulaC19 H19 N O3
Name4-(4-STYRYL-PHENYLCARBAMOYL)-BUTYRIC ACID;
5-OXO-5-({4-[(E)-2-PHENYLVINYL]PHENYL}AMINO)PENTANOIC ACID;
N-(TRANS-4-STILBENYL)-5-AMINO-5-OXO-PENTANOIC ACID
ChEMBL
DrugBankDB08562
ZINC
PDB chain3cfb Chain B Residue 302 [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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PDB3cfb Deeply inverted electron-hole recombination in a luminescent antibody-stilbene complex.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y34 L92 P96
Binding residue
(residue number reindexed from 1)		Y39 L97 P101
Annotation score1
External links