Structure of PDB 3cs9 Chain C Binding Site BS01
Receptor Information
>3cs9 Chain C (length=243) Species:
9606
(Homo sapiens) [
Search protein sequence
] [
Download receptor structure
] [
Download structure with residue number starting from 1
] [
View receptor structure
]
YDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLEVEEFLKE
AAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVN
AVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGPIK
WTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEK
DYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMF
Ligand information
Ligand ID
NIL
InChI
InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
InChIKey
HHZIURLSWUIHRB-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.341
Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)cc(c2)C(F)(F)F
OpenEye OEToolkits 1.5.0
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F
ACDLabs 10.04
FC(F)(F)c1cc(cc(c1)n2cc(nc2)C)NC(=O)c5ccc(c(Nc4nc(c3cccnc3)ccn4)c5)C
Formula
C28 H22 F3 N7 O
Name
Nilotinib;
4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
ChEMBL
CHEMBL255863
DrugBank
DB04868
ZINC
ZINC000006716957
PDB chain
3cs9 Chain C Residue 600 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure 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
]
PDB
3cs9
Characterization of AMN107, a selective inhibitor of native and mutant Bcr-Abl
Resolution
2.21 Å
Binding residue
(original residue number in PDB)
L248 Y253 A269 K271 E286 V289 M290 I313 T315 F317 M318 H361 A380 D381 F382
Binding residue
(residue number reindexed from 1)
L17 Y22 A38 K40 E50 V53 M54 I77 T79 F81 M82 H125 A144 D145 F146
Annotation score
1
Binding affinity
MOAD
: ic50<33uM
BindingDB: Kd=10nM,IC50=20nM,Ki=1nM
Enzymatic activity
Catalytic site (original residue number in PDB)
D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1)
D127 A129 R131 N132 D145 P148
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:3cs9
,
PDBe:3cs9
,
PDBj:3cs9
PDBsum
3cs9
PubMed
15710326
UniProt
P00519
|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)
[
Back to BioLiP
]