Structure of PDB 4twp Chain A Binding Site BS01

Receptor Information
>4twp Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLEVEEFLKEA
AVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNA
VVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRL
MTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGM
SPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFA
EIHQAFETMFQESSIS
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 chain4twp Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4twp Axitinib effectively inhibits BCR-ABL1(T315I) with a distinct binding conformation.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L248 Y253 A269 K271 E316 F317 M318 G321 L370 D381
Binding residue
(residue number reindexed from 1)		L16 Y21 A37 K39 E79 F80 M81 G84 L133 D144
Annotation score1
Binding affinityMOAD: Ki=100pM
PDBbind-CN: -logKd/Ki=10.00,Ki=100pM
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D126 A128 R130 N131 D144 P165
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
View graph for
Biological Process
External links
PDB RCSB:4twp, PDBe:4twp, PDBj:4twp
PDBsum4twp
PubMed25686603
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

[Back to BioLiP]