Structure of PDB 4wa9 Chain A Binding Site BS01

Receptor Information
>4wa9 Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKEIKHPNLVQLLGVC
TREPIITEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKN
FIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAP
ESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRM
ERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISD
Ligand information
Ligand IDAXI
InChIInChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
InChIKeyRITAVMQDGBJQJZ-FMIVXFBMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3C=Cc4ccccn4)c2
CACTVS 3.385CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3\C=C\c4ccccn4)c2
OpenEye OEToolkits 2.0.7CNC(=O)c1ccccc1Sc2ccc3c(c2)[nH]nc3/C=C/c4ccccn4
ACDLabs 12.01O=C(NC)c4ccccc4Sc2ccc3c(\C=C\c1ncccc1)nnc3c2
OpenEye OEToolkits 2.0.7CNC(=O)c1ccccc1Sc2ccc3c(c2)[nH]nc3C=Cc4ccccn4
FormulaC22 H18 N4 O S
NameAXITINIB;
N-METHYL-2-(3-((E)-2-PYRIDIN-2-YL-VINYL)-1H-INDAZOL-6-YLSULFANYL)-BENZAMIDE
ChEMBLCHEMBL1289926
DrugBankDB06626
ZINCZINC000003816287
PDB chain4wa9 Chain A Residue 9000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wa9 Axitinib effectively inhibits BCR-ABL1(T315I) with a distinct binding conformation.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L248 Y253 A269 K271 F317 M318 T319 G321 L370 A380 F382
Binding residue
(residue number reindexed from 1)		L13 Y18 A34 K36 F59 M60 T61 G63 L112 A122 F124
Annotation score1
Binding affinityMOAD: Ki=3800pM
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D105 A107 R109 N110 D123 P144
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:4wa9, PDBe:4wa9, PDBj:4wa9
PDBsum4wa9
PubMed25686603
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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