Structure of PDB 2w1i Chain A Binding Site BS01

Receptor Information
>2w1i Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHL
RDFEREIEILKSLQHDNIVKYKGVCYSNLKLIMEYLPYGSLRDYLQKHKE
RIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFG
LTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYE
LFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPD
EIYMIMTECWNNNVNQRPSFRDLALRVDQIRDQMAG
Ligand information
Ligand IDL0I
InChIInChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1
InChIKeyLOLPPWBBNUVNQZ-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NC1CC1)Nc2cnnc2c4nc3ccc(cc3n4)C[NH+]5CCOCC5
OpenEye OEToolkits 1.5.0c1cc2c(cc1C[NH+]3CCOCC3)[nH]c(n2)c4c(c[nH]n4)NC(=O)NC5CC5
CACTVS 3.341O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4n3
FormulaC19 H24 N7 O2
Name4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM
ChEMBL
DrugBankDB08067
ZINC
PDB chain2w1i Chain A Residue 2133 [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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PDB2w1i Fragment-Based Discovery of the Pyrazol-4-Yl Urea (at9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L855 G856 V863 A880 E930 Y931 L932 G935 L983
Binding residue
(residue number reindexed from 1)		L13 G14 V21 A38 E84 Y85 L86 G89 L137
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.92,IC50=1.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148 S170
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
View graph for
Biological Process
External links
PDB RCSB:2w1i, PDBe:2w1i, PDBj:2w1i
PDBsum2w1i
PubMed19143567
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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