Structure of PDB 8tk2 Chain B Binding Site BS01

Receptor Information
>8tk2 Chain B (length=179) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSVQDLNDLLSDGSGCYSLPSQPCNEVTPRIYVGNASVAQDIPKLQKLGI
THVLNAAEGRSFMHVNTNANFYKDSGITYLGIKANDTQEFNLSAYFERAA
DFIDQALAQKNGRVLVHCREGYSRSPTLVIAYLMMRQKMDVKSALSIVRQ
NREIGPNDGFLAQLCQLNDRLAKEGKLKP
Ligand information
Ligand IDI1Y
InChIInChI=1S/C9H7F2NO3/c10-6-2-1-5(7(11)3-6)4-12-8(13)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
InChIKeyYQDORBOSJQHAGW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)F)CNC(=O)C(=O)O
CACTVS 3.385OC(=O)C(=O)NCc1ccc(F)cc1F
ACDLabs 12.01Fc1cc(F)ccc1CNC(=O)C(=O)O
FormulaC9 H7 F2 N O3
Name{[(2,4-difluorophenyl)methyl]amino}(oxo)acetic acid
ChEMBL
DrugBank
ZINC
PDB chain8tk2 Chain B 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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PDB8tk2 HUMAN VH1-RELATED DUAL-SPECIFICITY PHOSPHATASE (VHR) binding 2-((2,4-difluorobenzyl)amino)-2-oxoacetic acid
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D92 C124 R125 E126 Y128 S129 R130
Binding residue
(residue number reindexed from 1)		D86 C118 R119 E120 Y122 S123 R124
Annotation score1
External links
PDB RCSB:8tk2, PDBe:8tk2, PDBj:8tk2
PDBsum8tk2
PubMed
UniProtP51452|DUS3_HUMAN Dual specificity protein phosphatase 3 (Gene Name=DUSP3)

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