Structure of PDB 4app Chain A Binding Site BS01

Receptor Information
>4app Chain A (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVA
VKKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFL
EGGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILL
THDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDI
WSLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGF
LDRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNRT
Ligand information
Ligand IDN53
InChIInChI=1S/C33H36N6O3/c1-33(2)29-28(22-39(33)32(41)38-18-17-37(3)21-25(38)19-23-11-6-4-7-12-23)30(36-35-29)34-31(40)24-13-10-16-27(20-24)42-26-14-8-5-9-15-26/h4-16,20,25H,17-19,21-22H2,1-3H3,(H2,34,35,36,40)/t25-/m0/s1
InChIKeyVGRHRLOVUZTBHT-VWLOTQADSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCN([CH](C1)Cc2ccccc2)C(=O)N3Cc4c([nH]nc4C3(C)C)NC(=O)c5cccc(Oc6ccccc6)c5
CACTVS 3.385CN1CCN([C@H](C1)Cc2ccccc2)C(=O)N3Cc4c([nH]nc4C3(C)C)NC(=O)c5cccc(Oc6ccccc6)c5
OpenEye OEToolkits 1.9.2CC1(c2c(c([nH]n2)NC(=O)c3cccc(c3)Oc4ccccc4)CN1C(=O)N5CCN(C[C@@H]5Cc6ccccc6)C)C
OpenEye OEToolkits 1.9.2CC1(c2c(c([nH]n2)NC(=O)c3cccc(c3)Oc4ccccc4)CN1C(=O)N5CCN(CC5Cc6ccccc6)C)C
ACDLabs 12.01O=C(c2cccc(Oc1ccccc1)c2)Nc3c6c(nn3)C(N(C(=O)N5C(Cc4ccccc4)CN(C)CC5)C6)(C)C
FormulaC33 H36 N6 O3
NameN-[6,6-dimethyl-5-[(2S)-4-methyl-2-(phenylmethyl)piperazin-1-yl]carbonyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-phenoxy-benzamide
ChEMBLCHEMBL2064557
DrugBank
ZINCZINC000084757268
PDB chain4app 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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PDB4app Discovery of Pyrroloaminopyrazoles as Novel Pak Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G330 G333 V335 A348 K350 E396 F397 L398 G401 D405 L447 D458 R586 T590
Binding residue
(residue number reindexed from 1)		G32 G35 V37 A50 K52 E98 F99 L100 G103 D107 L149 D160 R288 T292
Annotation score1
Binding affinityMOAD: Ki=0.064uM
PDBbind-CN: -logKd/Ki=7.19,Ki=0.064uM
BindingDB: Ki=64nM,EC50=810nM
Enzymatic activity
Catalytic site (original residue number in PDB) D440 K442 D444 S445 D458 K467 T478
Catalytic site (residue number reindexed from 1) D142 K144 D146 S147 D160 K169 T180
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:4app, PDBe:4app, PDBj:4app
PDBsum4app
PubMed22554206
UniProtO96013|PAK4_HUMAN Serine/threonine-protein kinase PAK 4 (Gene Name=PAK4)

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