Structure of PDB 5zma Chain B Binding Site BS01

Receptor Information
>5zma Chain B (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNEIERVFVWDLDETIIIFHSLLTGTFASRYGKDTTTSVRIGLMMEEMIF
NLADTHLFFNDLEDCDQIHVDDVSSDDNGQDLSTYNFSADGFHSGVDWMR
KLAFRYRRVKEMYNTYKNNVGGLIGTPKRETWLQLRAELEALTDLWLTHS
LKALNLINSRPNCVNVLVTTTQLIPALAKVLLYGLGSVFPIENIYSATKT
GKESCFERIMQRFGRKAVYVVIGDGVKHNMPFWRISCHADLEALRHALEL
EYL
Ligand information
Ligand ID9FX
InChIInChI=1S/C16H11FN4O2S/c17-12-4-1-3-11(9-12)15(22)21-20-10-13-5-6-14(23-13)24-16-18-7-2-8-19-16/h1-10H,(H,21,22)/b20-10+
InChIKeyDRXIKWHRYGIZNG-KEBDBYFISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)C(=O)N/N=C/c2ccc(o2)Sc3ncccn3
ACDLabs 12.01c1(ncccn1)Sc2oc(cc2)\C=N\NC(c3cccc(c3)F)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)F)C(=O)NN=Cc2ccc(o2)Sc3ncccn3
CACTVS 3.385Fc1cccc(c1)C(=O)NN=Cc2oc(Sc3ncccn3)cc2
CACTVS 3.385Fc1cccc(c1)C(=O)N/N=C/c2oc(Sc3ncccn3)cc2
FormulaC16 H11 F N4 O2 S
Name3-fluoro-N'-[(E)-{5-[(pyrimidin-2-yl)sulfanyl]furan-2-yl}methylidene]benzohydrazide
ChEMBL
DrugBank
ZINC
PDB chain5zma Chain B Residue 601 [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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PDB5zma Structural and Functional Analyses of an Allosteric EYA2 Phosphatase Inhibitor That Has On-Target Effects in Human Lung Cancer Cells.
Resolution3.175 Å
Binding residue
(original residue number in PDB)		T278 I279 F282 F290 Y294 L417 L420 T421 W424 L425 Y461
Binding residue
(residue number reindexed from 1)		T15 I16 F19 F27 Y31 L139 L142 T143 W146 L147 Y183
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0004725 protein tyrosine phosphatase activity
Biological Process
GO:0007275 multicellular organism development

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Molecular Function
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Biological Process
External links
PDB RCSB:5zma, PDBe:5zma, PDBj:5zma
PDBsum5zma
PubMed31285279
UniProtO00167|EYA2_HUMAN Eyes absent homolog 2 (Gene Name=EYA2)

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