Structure of PDB 7dt2 Chain B Binding Site BS01

Receptor Information
>7dt2 Chain B (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKETMEVEEF
LKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQ
EVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFG
LSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIA
TYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDR
PSFAEIHQAFETMFQES
Ligand information
Ligand IDHJ9
InChIInChI=1S/C23H21BN4O5/c1-28(2)23(30)15-4-13(8-25-9-15)14-5-18-19(11-27-22(18)26-10-14)17-6-16(12-29)20(24(31)32)7-21(17)33-3/h4-12,31-32H,1-3H3,(H,26,27)
InChIKeyMFUWKLKLGDWHFU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7B(c1cc(c(cc1C=O)c2c[nH]c3c2cc(cn3)c4cc(cnc4)C(=O)N(C)C)OC)(O)O
CACTVS 3.385COc1cc(B(O)O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
FormulaC23 H21 B N4 O5
Name[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid
ChEMBL
DrugBank
ZINC
PDB chain7dt2 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7dt2 Strategic Design of Catalytic Lysine-Targeting Reversible Covalent BCR-ABL Inhibitors*.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L248 Y253 V256 A269 K271 E316 F317 M318 G321 L370 F382
Binding residue
(residue number reindexed from 1)		L16 Y21 V24 A37 K39 E83 F84 M85 G88 L137 F149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148 P169
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:7dt2, PDBe:7dt2, PDBj:7dt2
PDBsum7dt2
PubMed34008286
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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