Structure of PDB 3mj1 Chain A Binding Site BS01

Receptor Information
>3mj1 Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSVIDPSELTFVQEIGSGGLVHLGYWLNKDKVAIKTIEEAEVMMKLSHPK
LVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVC
EGMAYLEEASVIHRDLAARNCLVGENQVIKVSDFPVKWASPEVFSFSRYS
SKSDVWSFGVLMWEVFSEGKIPYERSNSEVVEDISTGFRLYKPRLASTHV
YQIMNHCWKERPEDRPAFSRLLRQLAAI
Ligand information
Ligand ID614
InChIInChI=1S/C23H31N7O2/c1-16-13-21(26-25-16)24-22-19-4-3-17(15-29-9-7-28(2)8-10-29)14-20(19)23(31)30(27-22)18-5-11-32-12-6-18/h3-4,13-14,18H,5-12,15H2,1-2H3,(H2,24,25,26,27)
InChIKeyIYIPJBAPGVUHNG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc([nH]n1)NC2=NN(C(=O)c3c2ccc(c3)CN4CCN(CC4)C)C5CCOCC5
ACDLabs 12.01O=C2N(N=C(Nc1cc(nn1)C)c3ccc(cc23)CN4CCN(C)CC4)C5CCOCC5
CACTVS 3.370CN1CCN(CC1)Cc2ccc3C(=NN(C4CCOCC4)C(=O)c3c2)Nc5[nH]nc(C)c5
FormulaC23 H31 N7 O2
Name7-[(4-methylpiperazin-1-yl)methyl]-4-[(3-methyl-1H-pyrazol-5-yl)amino]-2-(tetrahydro-2H-pyran-4-yl)phthalazin-1(2H)-one
ChEMBL
DrugBank
ZINCZINC000058660750
PDB chain3mj1 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3mj1 Crystal structures of IL-2-inducible T cell kinase complexed with inhibitors: insights into rational drug design and activity regulation.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		I369 S371 A389 E436 F437 M438 E439 H440 G441 C442 L489
Binding residue
(residue number reindexed from 1)		I15 S17 A33 E69 F70 M71 E72 H73 G74 C75 L122
Annotation score1
Binding affinityMOAD: Kd=15nM
PDBbind-CN: -logKd/Ki=7.82,Kd=15nM
Enzymatic activity
Catalytic site (original residue number in PDB) D482 A484 R486 N487 D500 P521
Catalytic site (residue number reindexed from 1) D115 A117 R119 N120 D133 P135
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:0004715 non-membrane spanning 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:3mj1, PDBe:3mj1, PDBj:3mj1
PDBsum3mj1
PubMed20545945
UniProtQ08881|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)

[Back to BioLiP]