Structure of PDB 4oli Chain A Binding Site BS01

Receptor Information
>4oli Chain A (length=539) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSFHRVDQKEITQLSHLGQGTRTNVYEGRLRVELRVVLKVLDPSHHDIAL
AFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRER
GHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSP
FIKLSDPGVGLGALSREERVERIPWLAPECLPGLSTAMDKWGFGATLLEI
CFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRP
SFRTILRDLTRLQPPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTG
EMVAVKALHRSGWKQEIDILRTLYHEHIIKYKGCCEDQGEKSLQLVMEYV
PLGSLRDYLPRHSIGLAQLLLFAQQICEGMAYLHSQHYIHRNLAARNVLL
DNDVKIGDFGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASD
VWSFGVTLYELLTHCDSSQSPPTKFLELIGMTVLRLTELLERGERLPRPD
KCPCEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQ
Ligand information
Ligand ID2TT
InChIInChI=1S/C16H14ClN3O2/c17-13-4-2-1-3-12(13)16(22)19-11-7-8-18-14(9-11)20-15(21)10-5-6-10/h1-4,7-10H,5-6H2,(H2,18,19,20,21,22)
InChIKeyBZYFIAMMQPKLOE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccccc1C(=O)Nc2ccnc(NC(=O)C3CC3)c2
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)Nc2ccnc(c2)NC(=O)C3CC3)Cl
ACDLabs 12.01O=C(Nc1nccc(c1)NC(=O)c2ccccc2Cl)C3CC3
FormulaC16 H14 Cl N3 O2
Name2-chloro-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide
ChEMBL
DrugBank
ZINCZINC000098208275
PDB chain4oli Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4oli Structure of the pseudokinase-kinase domains from protein kinase TYK2 reveals a mechanism for Janus kinase (JAK) autoinhibition.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G596 Q597 V603 V640 Y689 V690 E691 G693 L741
Binding residue
(residue number reindexed from 1)		G18 Q19 V25 V37 Y86 V87 E88 G90 L138
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N734 C736 R738 N739 T751 D759 N1023 A1025 N1028 D1041
Catalytic site (residue number reindexed from 1) N131 C133 R135 N136 T148 D156 N392 A394 N397 D408
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004715 non-membrane spanning protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0035556 intracellular signal transduction
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4oli, PDBe:4oli, PDBj:4oli
PDBsum4oli
PubMed24843152
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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