Structure of PDB 2x7f Chain E Binding Site BS01

Receptor Information
>2x7f Chain E (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLSALRDPAGIFELVELVGGQVYKGRHVKTGQLAAIKVMDVTGDEEEEIK
QEINMLKKYSHHRNIATYYGAFIKKDDQLWLVMEFCGAGSVTDLIKNKEE
WIAYICREILRGLSHLHQHKVIHRDIKGQNVLLTENAEVKLVDFTPYWMA
PEVIDFKSDLWSLGITAIEMAEGAPPLCDMHPMRALFLIPRNPAPRLKSK
KWSKKFQSFIESCLVKNHSQRPEQLMKHPFIRDQPNERQVRIQLKDHIDR
T
Ligand information
Ligand ID824
InChIInChI=1S/C20H12N2O3/c23-11-6-7-14-13(8-11)16-15(21-14)9-12(10-4-2-1-3-5-10)17-18(16)20(25)22-19(17)24/h1-9,21,23H,(H,22,24,25)
InChIKeyIAUZTOZLTFSMIE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C5c4c2c1cc(O)ccc1nc2cc(c3ccccc3)c4C(=O)N5
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc3c(c4cc(ccc4[nH]3)O)c5c2C(=O)NC5=O
CACTVS 3.341Oc1ccc2[nH]c3cc(c4ccccc4)c5C(=O)NC(=O)c5c3c2c1
FormulaC20 H12 N2 O3
Name9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE;
9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE
ChEMBLCHEMBL214253
DrugBankDB04608
ZINCZINC000006475935
PDB chain2x7f Chain E Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2x7f Crystal Structure of the Kinase Domain of Human Traf2- and Nck-Interacting Kinase with Wee1Chk1 Inhibitor
Resolution2.8 Å
Binding residue
(original residue number in PDB)		V31 A52 M105 E106 C108 L160 V170
Binding residue
(residue number reindexed from 1)		V18 A35 M83 E84 C86 L132 V142
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D153 K155 Q157 N158 D171 T191
Catalytic site (residue number reindexed from 1) D125 K127 Q129 N130 D143 T145
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:2x7f, PDBe:2x7f, PDBj:2x7f
PDBsum2x7f
PubMed
UniProtQ9UKE5|TNIK_HUMAN TRAF2 and NCK-interacting protein kinase (Gene Name=TNIK)

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