Structure of PDB 3qri Chain B Binding Site BS01

Receptor Information
>3qri Chain B (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLEVEEFLKE
AAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVN
AVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSR
LMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYG
MSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSF
AEIHQAFETMFQ
Ligand information
Ligand ID919
InChIInChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
InChIKeyWVXNSAVVKYZVOE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC)c5nccc(Oc1ccc(c(F)c1)NC(=O)Nc4cc(nn4c3ccc2ncccc2c3)C(C)(C)C)c5
CACTVS 3.370CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3c4ccc5ncccc5c4)C(C)(C)C)c(F)c2)ccn1
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc(n(n1)c2ccc3c(c2)cccn3)NC(=O)Nc4ccc(cc4F)Oc5ccnc(c5)C(=O)NC
FormulaC30 H28 F N7 O3
Name4-[4-({[3-tert-butyl-1-(quinolin-6-yl)-1H-pyrazol-5-yl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;
DCC-2036
ChEMBLCHEMBL1738757
DrugBankDB13005
ZINCZINC000063933734
PDB chain3qri Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qri Conformational Control Inhibition of the BCR-ABL1 Tyrosine Kinase, Including the Gatekeeper T315I Mutant, by the Switch-Control Inhibitor DCC-2036.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L248 A269 E286 M290 E316 F317 M318 L370 A380 D381 F382
Binding residue
(residue number reindexed from 1)		L17 A38 E50 M54 E80 F81 M82 L134 A144 D145 F146
Annotation score1
Binding affinityMOAD: ic50=0.8nM
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
View graph for
Biological Process
External links
PDB RCSB:3qri, PDBe:3qri, PDBj:3qri
PDBsum3qri
PubMed21481795
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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