Structure of PDB 5vl2 Chain A Binding Site BS01

Receptor Information
>5vl2 Chain A (length=125) Species: 9844 (Lama glama) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQVQLQQSGGGLVQAGGSLRLSCAASGRTHTPYAMGWFRQAPGKEREFVG
GIGGVAATTTYADSVRGRFTISRDDAKATVYLQMNSLKPEDTAVYYCATR
ASMAVSTSPRVYPIWGQGTQVTVSS
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 chain5vl2 Chain A Residue 201 [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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PDB5vl2 Structure and specificity of several triclocarban-binding single domain camelid antibody fragments.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Q3 V4 A26 R29 T30 H31 T32 Y34 A79 T80 V81 T100 R101 A102 I115
Binding residue
(residue number reindexed from 1)		Q2 V3 A25 R28 T29 H30 T31 Y33 A78 T79 V80 T99 R100 A101 I114
Annotation score1
Binding affinityMOAD: Kd=3.77nM
PDBbind-CN: -logKd/Ki=8.42,Kd=3.77nM
External links