Structure of PDB 5vm6 Chain A Binding Site BS01

Receptor Information
>5vm6 Chain A (length=129) Species: 9844 (Lama glama) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKLQQSGGGMVQTGDSLRLSCVGSRRALSSTIVGWFRQIPGKEREFVGGI
AWSSSDTWYADSVKGRFTISKDDAANGVHLQMSSLKPEDTAVYYCASALR
RPGSDASDYTRIPDYPYWGQGTQVTVSSH
Ligand information
Ligand ID9EG
InChIInChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
InChIKeyICUTUKXCWQYESQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1NC(=O)Nc2ccc(c(c2)Cl)Cl)Cl
CACTVS 3.385Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
ACDLabs 12.01c2c(NC(Nc1ccc(Cl)cc1)=O)ccc(c2Cl)Cl
FormulaC13 H9 Cl3 N2 O
NameN-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea
ChEMBLCHEMBL1076347
DrugBankDB11155
ZINCZINC000000121480
PDB chain5vm6 Chain A Residue 203 [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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PDB5vm6 Structure and specificity of several triclocarban-binding single domain camelid antibody fragments.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		V4 G26 R28 R29 A30 T34 V36 N79 S100 Y120
Binding residue
(residue number reindexed from 1)		V1 G23 R25 R26 A27 T31 V33 N76 S97 Y117
Annotation score1
Binding affinityMOAD: ic50=78nM
PDBbind-CN: -logKd/Ki=7.11,IC50=78nM
External links