Structure of PDB 5vm0 Chain B Binding Site BS01

Receptor Information
>5vm0 Chain B (length=127) Species: 9844 (Lama glama) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEVQLVESGGGLVQTGDSLRLSCAASGRTYTPYAMAWFRQAPGKEREFVA
GIGGIDGTAAYADSVRGRATISRDSAKKTVYLQMNSLKPEDTAVYSCATR
ASMQVLTSPRVYPIWGRGTQVTVSSPG
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 chain5vm0 Chain B 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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PDB5vm0 Structure and specificity of several triclocarban-binding single domain camelid antibody fragments.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		V4 A26 R29 T30 Y31 T32 Y34 M36 K79 T80 T100 R101 A102
Binding residue
(residue number reindexed from 1)		V3 A25 R28 T29 Y30 T31 Y33 M35 K78 T79 T99 R100 A101
Annotation score1
Binding affinityMOAD: Kd=1.6nM
PDBbind-CN: -logKd/Ki=8.80,Kd=1.60nM
External links