Structure of PDB 3lxn Chain A Binding Site BS01

Receptor Information
>3lxn Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTVFHKRYLKKIRDLGEGHFGKVSLYCYDPTNDGTGEMVAVKALKADAG
PQHRSGWKQEIDILRTLYHEHIIKYKGCCEDAGAASLQLVMEYVPLGSLR
DYLPRHSIGLAQLLLFAQQICEGMAYLHAQHYIHRDLAARNVLLDNDRLV
KIGDFGLAKAVPEGHEYYRVGDSPVFWYAPECLKEYKFYYASDVWSFGVT
LYELLTHCDSSQSPPTKFLELIGIAQGQMTVLRLTELLERGERLPRPDKC
PAEVYHLMKNCWETEASFRPTFENLIPILKTVHEKYQG
Ligand information
Ligand IDMI1
InChIInChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
InChIKeyUJLAWZDWDVHWOW-YPMHNXCESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N
CACTVS 3.341C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
OpenEye OEToolkits 1.5.0CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N
CACTVS 3.341C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
ACDLabs 10.04N#CCC(=O)N3CC(N(c1ncnc2c1ccn2)C)C(C)CC3
FormulaC16 H20 N6 O
Name3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile;
CP-690,550
ChEMBLCHEMBL221959
DrugBankDB08895
ZINCZINC000003818808
PDB chain3lxn Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3lxn Structural and thermodynamic characterization of the TYK2 and JAK3 kinase domains in complex with CP-690550 and CMP-6.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L903 G904 E905 G906 G909 V911 A928 K930 I960 E979 Y980 V981 L1030 G1040 D1041
Binding residue
(residue number reindexed from 1)		L16 G17 E18 G19 G22 V24 A41 K43 I73 E92 Y93 V94 L143 G153 D154
Annotation score1
Binding affinityMOAD: Ki=4.4nM
BindingDB: IC50=489nM,Kd=620nM,Ki=4.39nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1023 A1025 R1027 N1028 D1041 P1064
Catalytic site (residue number reindexed from 1) D136 A138 R140 N141 D154 P174
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3lxn, PDBe:3lxn, PDBj:3lxn
PDBsum3lxn
PubMed20478313
UniProtP29597|TYK2_HUMAN Non-receptor tyrosine-protein kinase TYK2 (Gene Name=TYK2)

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