Structure of PDB 5dfp Chain A Binding Site BS01

Receptor Information
>5dfp Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTAMDVATGQEVAI
RQMNLQQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEYLA
GGSLTDVVTETCMDEGQIAAVCRECLQALEFLHSNQVIHRDIKSDNILLG
MDGSVKLTDFGFCAQITPEQSKRSTMVGTPYWMAPEVVTRKAYGPKVDIW
SLGIMAIEMIEGEPPYLNENPLRALYLIATNGTPELQNPEKLSAIFRDFL
NRCLEMDVEKRGSAKELLQHQFLKIAKPLSSLTPLIAAAKEAT
Ligand information
Ligand ID59U
InChIInChI=1S/C28H32ClN7O/c1-4-36-26-21(16-32-28(34-26)31-10-7-19-8-11-35(3)12-9-19)13-23(27(36)37)22-6-5-20(14-24(22)29)25-17-30-15-18(2)33-25/h5-6,13-17,19H,4,7-12H2,1-3H3,(H,31,32,34)
InChIKeyRYCBSFIKWACFBY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCN1c2c(cnc(n2)NCCC3CCN(CC3)C)C=C(C1=O)c4ccc(cc4Cl)c5cncc(n5)C
CACTVS 3.385CCN1C(=O)C(=Cc2cnc(NCCC3CCN(C)CC3)nc12)c4ccc(cc4Cl)c5cncc(C)n5
ACDLabs 12.01c2(ccc(c1cncc(C)n1)cc2Cl)C=5C(N(c4nc(NCCC3CCN(CC3)C)ncc4C=5)CC)=O
FormulaC28 H32 Cl N7 O
Name6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-8-ethyl-2-{[2-(1-methylpiperidin-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBLCHEMBL3770186
DrugBank
ZINCZINC000205502630
PDB chain5dfp Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dfp Design of Selective PAK1 Inhibitor G-5555: Improving Properties by Employing an Unorthodox Low-pK a Polar Moiety.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A297 R299 E315 V342 M344 Y346 L347 G350 D354 L396
Binding residue
(residue number reindexed from 1)		A49 R51 E67 V94 M96 Y98 L99 G102 D106 L148
Annotation score1
Binding affinityMOAD: Ki=22nM
PDBbind-CN: -logKd/Ki=7.66,Ki=22nM
BindingDB: Ki=22nM,IC50=222nM
Enzymatic activity
Catalytic site (original residue number in PDB) D389 K391 D393 N394 D407 P416 T427
Catalytic site (residue number reindexed from 1) D141 K143 D145 N146 D159 P168 T179
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5dfp, PDBe:5dfp, PDBj:5dfp
PDBsum5dfp
PubMed26713112
UniProtQ13153|PAK1_HUMAN Serine/threonine-protein kinase PAK 1 (Gene Name=PAK1)

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