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Structure of PDB 2xa4 Chain B Binding Site BS01

Receptor Information
>2xa4 Chain B (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHLRDFER
EIEILKSLQHDNIVKYKGVCNLKLIMEYLPYGSLRDYLQAHAERIDHIKL
LQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQ
DKEYYKVKEGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKS
KSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTE
CWNNNVNQRPSFRDLALRVDQIRDNMA
Ligand information
Ligand IDAZ5
InChIInChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1
InChIKeyPDOQBOJDRPLBQU-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1cc([nH]n1)Nc2c(cnc(n2)N[C@@H](C)c3ncc(cn3)F)Cl
CACTVS 3.352C[C@H](Nc1ncc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3
ACDLabs 10.04Fc1cnc(nc1)C(Nc3nc(Nc2cc(nn2)C)c(Cl)cn3)C
OpenEye OEToolkits 1.6.1Cc1cc([nH]n1)Nc2c(cnc(n2)NC(C)c3ncc(cn3)F)Cl
CACTVS 3.352C[CH](Nc1ncc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3
FormulaC14 H14 Cl F N8
Name5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE
ChEMBLCHEMBL1231124
DrugBankDB12588
ZINCZINC000058631551
PDB chain2xa4 Chain B Residue 2132 [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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PDB2xa4 Discovery of 5-Chloro-N2-[(1S)-1-(5-Fluoropyrimidin-2-Yl) Ethyl]-N4-(5-Methyl-1H-Pyrazol-3-Yl)Pyrimidine-2,4-Diamine (Azd1480) as a Novel Inhibitor of the Jak/Stat Pathway
Resolution2.04 Å
Binding residue
(original residue number in PDB)		L855 A880 M929 E930 Y931 L932 G935 N981 L983 G993
Binding residue
(residue number reindexed from 1)		L13 A38 M76 E77 Y78 L79 G82 N128 L130 G140
Annotation score1
Binding affinityMOAD: ic50<0.003uM
BindingDB: IC50=58nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D123 A125 R127 N128 D141 S162
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:2xa4, PDBe:2xa4, PDBj:2xa4
PDBsum2xa4
PubMed21138246
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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