Structure of PDB 4m15 Chain A Binding Site BS02
Receptor Information
>4m15 Chain A (length=263) Species:
9606
(Homo sapiens) [
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KWVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFI
EEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLF
AAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMT
RFVLDDQYTSSTGTKFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSE
GKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWRERPEDRPA
FSRLLRQLAEIAE
Ligand information
Ligand ID
ADP
InChI
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey
XTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Formula
C10 H15 N5 O10 P2
Name
ADENOSINE-5'-DIPHOSPHATE
ChEMBL
CHEMBL14830
DrugBank
DB16833
ZINC
ZINC000012360703
PDB chain
4m15 Chain A Residue 702 [
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Receptor-Ligand Complex Structure
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PDB
4m15
Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors.
Resolution
1.52 Å
Binding residue
(original residue number in PDB)
G372 Q373 A389 K391 F437 M438 G441
Binding residue
(residue number reindexed from 1)
G18 Q19 A35 K37 F83 M84 G87
Annotation score
5
Enzymatic activity
Catalytic site (original residue number in PDB)
D482 A484 R486 N487 D500 P521
Catalytic site (residue number reindexed from 1)
D128 A130 R132 N133 D146 P167
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
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Biological Process
External links
PDB
RCSB:4m15
,
PDBe:4m15
,
PDBj:4m15
PDBsum
4m15
PubMed
24593284
UniProt
Q08881
|ITK_HUMAN Tyrosine-protein kinase ITK/TSK (Gene Name=ITK)
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