Structure of PDB 4eqc Chain A Binding Site BS01

Receptor Information
>4eqc Chain A (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPFTSDEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQ
EVAIRQMNLQQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVM
EYLAGGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRDIKSDN
ILLGMDGSVKLTDFGFCAQITPEQSKRSTMVGTPYWMAPEVVTRKAYGPK
VDIWSLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIF
RDFLNRCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEAT
Ligand information
Ligand IDXR1
InChIInChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
InChIKeyDHUJCQOUWQMVCG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCN1C(=O)C(=Cc2cnc(Nc3ccc(cc3)N4CCN(C)CC4)nc12)c5ccc(cc5Cl)c6scnc6
OpenEye OEToolkits 1.7.6CCN1c2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)C)C=C(C1=O)c5ccc(cc5Cl)c6cncs6
ACDLabs 12.01O=C3N(c4nc(ncc4C=C3c2c(Cl)cc(c1scnc1)cc2)Nc6ccc(N5CCN(C)CC5)cc6)CC
FormulaC29 H28 Cl N7 O S
Name6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBLCHEMBL3609327
DrugBank
ZINCZINC000098209617
PDB chain4eqc 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]
PDB4eqc FRAX597, a Small Molecule Inhibitor of the p21-activated Kinases, Inhibits Tumorigenesis of Neurofibromatosis Type 2 (NF2)-associated Schwannomas.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		A297 R299 E315 V342 M344 Y346 L347 G350 L396 T541
Binding residue
(residue number reindexed from 1)		A53 R55 E71 V98 M100 Y102 L103 G106 L152 T297
Annotation score1
Binding affinityMOAD: ic50=8nM
PDBbind-CN: -logKd/Ki=8.10,IC50=8nM
BindingDB: IC50=2.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D389 K391 D393 N394 D407 P416 T427
Catalytic site (residue number reindexed from 1) D145 K147 D149 N150 D163 P172 T183
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:4eqc, PDBe:4eqc, PDBj:4eqc
PDBsum4eqc
PubMed23960073
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

[Back to BioLiP]