Structure of PDB 7cc2 Chain A Binding Site BS01

Receptor Information
>7cc2 Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKWEMERTDITMKHKLEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAA
VMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAV
VLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLM
TGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMS
PYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAE
IHQAFETMFQESS
Ligand information
Ligand IDFVC
InChIInChI=1S/C22H21BN4O3/c1-13-6-14(4-5-20(13)23(29)30)19-12-26-21-18(19)8-16(11-25-21)15-7-17(10-24-9-15)22(28)27(2)3/h4-12,29-30H,1-3H3,(H,25,26)
InChIKeyMRFQEQSCJZCQMR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7B(c1ccc(cc1C)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)(O)O
CACTVS 3.385CN(C)C(=O)c1cncc(c1)c2cnc3[nH]cc(c4ccc(B(O)O)c(C)c4)c3c2
FormulaC22 H21 B N4 O3
Name[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]boronic acid
ChEMBL
DrugBank
ZINC
PDB chain7cc2 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7cc2 Strategic Design of Catalytic Lysine-Targeting Reversible Covalent BCR-ABL Inhibitors*.
Resolution2.723 Å
Binding residue
(original residue number in PDB)		A269 K271 M318 G321 N322 L370 F382
Binding residue
(residue number reindexed from 1)		A31 K33 M80 G83 N84 L132 F144
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D125 A127 R129 N130 D143 P164
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:7cc2, PDBe:7cc2, PDBj:7cc2
PDBsum7cc2
PubMed34008286
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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