Structure of PDB 3nyx Chain A Binding Site BS01

Receptor Information
>3nyx Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGEMVAVKALKADCGPQH
RSGWKQEIDILRTLYHEHIIKYKGCCEDQEKSLQLVMEYVPLGSLRDYLP
RHSIGLAQLLLFAQQICEGMAYLHSQHYIHRNLAARNVLLDNDRLVKIGD
FGLAKAVPEGHEYYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTL
YELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCP
CEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYRH
Ligand information
Ligand IDTZ1
InChIInChI=1S/C16H9ClN4OS3/c17-9-3-4-10-11(8-9)18-6-5-12(10)24-16-21-20-15(25-16)19-14(22)13-2-1-7-23-13/h1-8H,(H,19,20,22)
InChIKeyKWDHWMGDHBBJIA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(sc1)C(=O)Nc2nnc(s2)Sc3ccnc4c3ccc(c4)Cl
ACDLabs 12.01Clc4ccc3c(Sc1nnc(s1)NC(=O)c2sccc2)ccnc3c4
CACTVS 3.370Clc1ccc2c(Sc3sc(NC(=O)c4sccc4)nn3)ccnc2c1
FormulaC16 H9 Cl N4 O S3
NameN-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000001043169
PDB chain3nyx Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3nyx A new regulatory switch in a JAK protein kinase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F908 K930 I960 Y962 L976 M978 V981 L1030 D1041 F1042 G1043
Binding residue
(residue number reindexed from 1)		F20 K40 I70 Y72 L85 M87 V90 L139 D150 F151 G152
Annotation score1
Binding affinityMOAD: Ki=32nM
PDBbind-CN: -logKd/Ki=7.49,Ki=32nM
Enzymatic activity
Catalytic site (original residue number in PDB) N1023 A1025 R1027 N1028 D1041 P1064
Catalytic site (residue number reindexed from 1) N132 A134 R136 N137 D150 P173
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:3nyx, PDBe:3nyx, PDBj:3nyx
PDBsum3nyx
PubMed21117080
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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