Structure of PDB 2e2b Chain A Binding Site BS01

Receptor Information
>2e2b Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDPSSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLM
EVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLR
ECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVK
VADFGLSRLTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEI
ATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSD
RPSFAEIHQAFETMFQESSI
Ligand information
Ligand ID406
InChIInChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1
InChIKeyZGBAJMQHJDFTQJ-DEOSSOPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)[C@H]1CCN(C1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cncnc5)c3
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Nc2nccc(n2)c3cncnc3)NC(=O)c4ccc(c(c4)C(F)(F)F)C[N@@]5CC[C@@H](C5)N(C)C
CACTVS 3.341CN(C)[CH]1CCN(C1)Cc2ccc(cc2C(F)(F)F)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cncnc5)c3
OpenEye OEToolkits 1.5.0Cc1ccc(cc1Nc2nccc(n2)c3cncnc3)NC(=O)c4ccc(c(c4)C(F)(F)F)CN5CCC(C5)N(C)C
ACDLabs 10.04FC(F)(F)c4cc(C(=O)Nc3ccc(c(Nc2nc(c1cncnc1)ccn2)c3)C)ccc4CN5CCC(N(C)C)C5
FormulaC30 H31 F3 N8 O
NameN-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]METHYL}-3-(TRIFLUOROMETHYL) BENZAMIDE;
INNO-406
ChEMBLCHEMBL206834
DrugBankDB11851
ZINCZINC000022940637
PDB chain2e2b Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2e2b Structural factors contributing to the Abl/Lyn dual inhibitory activity of 3-substituted benzamide derivatives
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L248 Y253 A269 K271 E286 V289 M290 L298 I313 T315 F317 M318 I360 H361 V379 A380 D381 F382
Binding residue
(residue number reindexed from 1)		L24 Y29 A45 K47 E58 V61 M62 L70 I85 T87 F89 M90 I132 H133 V151 A152 D153 F154
Annotation score1
Binding affinityMOAD: ic50=11nM
PDBbind-CN: -logKd/Ki=7.96,IC50=11nM
BindingDB: IC50=4.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D135 A137 R139 N140 D153 P170
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
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Biological Process
External links
PDB RCSB:2e2b, PDBe:2e2b, PDBj:2e2b
PDBsum2e2b
PubMed17376680
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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