Structure of PDB 4wov Chain B Binding Site BS01

Receptor Information
>4wov Chain B (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFHRVDQKEITQLSHLGQGTRTNVYEGRLRELRVVLKVLDPSHHDIALAF
YETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGH
VPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFI
KLSDPGVGLGALSREERVERIPWLAPECLPSTAMDKWGFGATLLEICFDG
EAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRT
ILRDLT
Ligand information
Ligand ID3SM
InChIInChI=1S/C19H21N7O2/c1-20-19-16-17(26(2)10-22-16)12-7-14(24-18(12)25-19)13-6-4-5-11(23-13)8-21-15(27)9-28-3/h4-7,10H,8-9H2,1-3H3,(H,21,27)(H2,20,24,25)
InChIKeyULTCRVJUAZCGPP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCc4nc(c3nc2nc(c1ncn(c1c2c3)C)NC)ccc4)COC
OpenEye OEToolkits 1.9.2CNc1c2c(c3cc([nH]c3n1)c4cccc(n4)CNC(=O)COC)n(cn2)C
CACTVS 3.385CNc1nc2[nH]c(cc2c3n(C)cnc13)c4cccc(CNC(=O)COC)n4
FormulaC19 H21 N7 O2
Name2-methoxy-N-({6-[1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-7-yl]pyridin-2-yl}methyl)acetamide
ChEMBLCHEMBL1923983
DrugBank
ZINCZINC000043199714
PDB chain4wov Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wov Tyrosine Kinase 2-mediated Signal Transduction in T Lymphocytes Is Blocked by Pharmacological Stabilization of Its Pseudokinase Domain.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L595 G596 V640 Y689 V690 G693 P694 L741
Binding residue
(residue number reindexed from 1)		L16 G17 V35 Y84 V85 G88 P89 L136
Annotation score1
Binding affinityMOAD: ic50=72nM
Enzymatic activity
Catalytic site (original residue number in PDB) N734 R738 N739 D759
Catalytic site (residue number reindexed from 1) N129 R133 N134 D154
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4wov, PDBe:4wov, PDBj:4wov
PDBsum4wov
PubMed25762719
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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