Structure of PDB 3qrk Chain A Binding Site BS01

Receptor Information
>3qrk Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKED
TMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDY
LRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHL
VKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFG
VLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACW
QWNPSDRPSFAEIHQAFETM
Ligand information
Ligand ID9DP
InChIInChI=1S/C24H25Cl2N5O3/c1-24(2,3)19-11-20(29-23(34)28-17-6-4-5-16(25)21(17)26)31(30-19)15-8-7-13-12-27-18(22(32)33)10-14(13)9-15/h4-9,11,18,27H,10,12H2,1-3H3,(H,32,33)(H2,28,29,34)/t18-/m0/s1
InChIKeyCMUVVEBHULJOFP-SFHVURJKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1cccc(c1Cl)NC(=O)Nc4cc(nn4c2ccc3c(c2)CC(C(=O)O)NC3)C(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc(n(n1)c2ccc3c(c2)C[C@H](NC3)C(=O)O)NC(=O)Nc4cccc(c4Cl)Cl
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc(n(n1)c2ccc3c(c2)CC(NC3)C(=O)O)NC(=O)Nc4cccc(c4Cl)Cl
CACTVS 3.370CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)c3ccc4CN[CH](Cc4c3)C(O)=O
CACTVS 3.370CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(n1)c3ccc4CN[C@@H](Cc4c3)C(O)=O
FormulaC24 H25 Cl2 N5 O3
Name(3S)-6-(3-tert-butyl-5-{[(2,3-dichlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000036479542
PDB chain3qrk 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

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PDB3qrk Conformational Control Inhibition of the BCR-ABL1 Tyrosine Kinase, Including the Gatekeeper T315I Mutant, by the Switch-Control Inhibitor DCC-2036.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A269 K271 E282 E286 M290 V299 I313 T315 A380 D381 F382
Binding residue
(residue number reindexed from 1)		A43 K45 E56 E60 M64 V73 I87 T89 A154 D155 F156
Annotation score1
Binding affinityMOAD: ic50=57nM
PDBbind-CN: -logKd/Ki=7.24,IC50=57nM
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D137 A139 R141 N142 D155 P176
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3qrk, PDBe:3qrk, PDBj:3qrk
PDBsum3qrk
PubMed21481795
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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