Structure of PDB 5nbw Chain L Binding Site BS01

Receptor Information
>5nbw Chain L (length=214) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIELTQSPSSMYASLGERVTITCKASQDINSYLNWFQQKPGKSPKTLIYH
TNRLVDGVPSRFSGSGSGQDYSLIISSLEFEDMGIYYCLQYDEFPYTFGG
GTKLELKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKI
DGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKT
STSPIVKSFNRNEC
Ligand information
Ligand ID8SK
InChIInChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H
InChIKeySPUUWWRWIAEPDB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc3ccc4c(ccc5c4c3c2cc5)O
CACTVS 3.385Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35
FormulaC20 H12 O
Namebenzo[a]pyren-3-ol
ChEMBLCHEMBL8020
DrugBank
ZINCZINC000002558837
PDB chain5nbw Chain L Residue 301 [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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PDB5nbw Tight Molecular Recognition of Benzo[a]pyrene by a High-Affinity Antibody.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N34 F36 Y49 L89 Y91
Binding residue
(residue number reindexed from 1)		N34 F36 Y49 L89 Y91
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.59,Kd=2.6nM
External links