Structure of PDB 3qri Chain A Binding Site BS01

Receptor Information
>3qri Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMDPSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTL
KEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNL
LDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGE
NHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVW
AFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMR
ACWQWNPSDRPSFAEIHQAFETMFQ
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 A Residue 500 [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 K271 E286 M290 E316 F317 M318 G321 H361 L370 A380 D381 F382
Binding residue
(residue number reindexed from 1)		L25 A46 K48 E63 M67 E93 F94 M95 G98 H138 L147 A157 D158 F159
Annotation score1
Binding affinityMOAD: ic50=0.8nM
PDBbind-CN: -logKd/Ki=9.10,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) D140 A142 R144 N145 D158 P179
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:3qri, PDBe:3qri, PDBj:3qri
PDBsum3qri
PubMed21481795
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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