Structure of PDB 6vnv Chain A Binding Site BS01

Receptor Information
>6vnv Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTEMVAVKALKAPQHRSGWKQ
EIDILRTLYHEHIIKYKGCCLQLVMEYVPLGSLRDYLPRHSIGLAQLLLF
AQQICEGMAYLHSQHYIHRDLAARNVLLDNDRLVKIGDFGLAKAVPEGHE
YYRVREDGDSPVFWYAPECLKEYKFYYASDVWSFGVTLYELLTHCDSSQS
PPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKCPAEVYHLMKNCWE
TEASFRPTFENLIPILKTVHEKYQG
Ligand information
Ligand IDR4Y
InChIInChI=1S/C19H21FN8O2/c20-15-7-22-18(24-13-6-23-28(9-13)1-2-29)25-16(15)27-8-12-4-19(12,10-27)26-17(30)14-3-11(14)5-21/h6-7,9,11-12,14,29H,1-4,8,10H2,(H,26,30)(H,22,24,25)/t11-,12-,14+,19-/m1/s1
InChIKeyOCNRQCROIYCWQL-NTHKCUKCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCO)Nc2ncc(c(n2)N3CC4CC4(C3)NC(=O)C5CC5C#N)F
CACTVS 3.385OCCn1cc(Nc2ncc(F)c(n2)N3C[CH]4C[C]4(C3)NC(=O)[CH]5C[CH]5C#N)cn1
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCO)Nc2ncc(c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@H]5C[C@@H]5C#N)F
ACDLabs 12.01N(c1cnn(CCO)c1)c2nc(c(cn2)F)N4CC3C(C3)(C4)NC(C5C(C#N)C5)=O
CACTVS 3.385OCCn1cc(Nc2ncc(F)c(n2)N3C[C@H]4C[C@]4(C3)NC(=O)[C@H]5C[C@@H]5C#N)cn1
FormulaC19 H21 F N8 O2
Name(1S,2S)-2-cyano-N-[(1S,5R)-3-(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]amino}pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
ChEMBLCHEMBL4638906
DrugBank
ZINC
PDB chain6vnv Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vnv Design and optimization of a series of 4-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amines: Dual inhibitors of TYK2 and JAK1.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		L903 G904 E905 G906 V911 A928 I960 Y980 V981 G984 S985 D988 L1030 D1041
Binding residue
(residue number reindexed from 1)		L15 G16 E17 G18 V23 A35 I64 Y77 V78 G81 S82 D85 L127 D138
Annotation score1
Binding affinityMOAD: ic50=67nM
BindingDB: IC50=1812nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1023 A1025 R1027 N1028 D1041 P1064
Catalytic site (residue number reindexed from 1) D120 A122 R124 N125 D138 P161
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6vnv, PDBe:6vnv, PDBj:6vnv
PDBsum6vnv
PubMed32253095
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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