Structure of PDB 3dk3 Chain A Binding Site BS01

Receptor Information
>3dk3 Chain A (length=266) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEVEEFLKE
AAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVS
AVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSR
LMTGDTFTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYG
MSPYPGIDPSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSF
AEIHQAFETMFQESSI
Ligand information
Ligand IDSX7
InChIInChI=1S/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12H,4,22H2,1-3H3,(H,23,24)
InChIKeyINAGORZAOFUKOZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCn1nccc1c2c[nH]c3ncc(cc23)c4ccc(N)c(c4)C(=O)N(C)C
OpenEye OEToolkits 1.5.0CCn1c(ccn1)c2c[nH]c3c2cc(cn3)c4ccc(c(c4)C(=O)N(C)C)N
ACDLabs 10.04O=C(N(C)C)c4cc(c1cc2c(nc1)ncc2c3ccnn3CC)ccc4N
FormulaC21 H22 N6 O
Name2-amino-5-[3-(1-ethyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylbenzamide;
2-Amino-5-[3-(2-ethyl-2H-pyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethyl-benzamide
ChEMBL
DrugBankDB08583
ZINCZINC000044459878
PDB chain3dk3 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dk3 Crystal structure of mutant ABL kinase domain in complex with small molecule fragment
Resolution2.02 Å
Binding residue
(original residue number in PDB)		L248 G249 Y253 A269 T315 F317 M318 G321 L370 A380 D381 F382
Binding residue
(residue number reindexed from 1)		L16 G17 Y21 A37 T79 F81 M82 G85 L134 A144 D145 F146
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D127 A129 R131 N132 D145 P166
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:3dk3, PDBe:3dk3, PDBj:3dk3
PDBsum3dk3
PubMed
UniProtP00520|ABL1_MOUSE Tyrosine-protein kinase ABL1 (Gene Name=Abl1)

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