Structure of PDB 2xa4 Chain A Binding Site BS01

Receptor Information
>2xa4 Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRD
FEREIEILKSLQHDNIVKYKGVCYSNLKLIMEYLPYGSLRDYLQAHAERI
DHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLT
KVLPQDKEYYKVESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIE
KSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIM
TECWNNNVNQRPSFRDLALRVDQIRDNM
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 A Residue 2131 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 V863 A880 M929 Y931 L932 G935 N981 L983 G993
Binding residue
(residue number reindexed from 1)		L13 V19 A36 M81 Y83 L84 G87 N133 L135 G145
Annotation score1
Binding affinityMOAD: ic50<0.003uM
PDBbind-CN: -logKd/Ki=8.52,IC50=3nM
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) D128 A130 R132 N133 D146 S164
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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