Structure of PDB 6fd3 Chain A Binding Site BS02

Receptor Information
>6fd3 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]
SMTDEEILEKLRSIVSVGDPKKKYTRFEKIGQGASGTVYTALDIATGQEV
AIKQMNLQQQPKKELIINEILVMRENKNPNIVNYLDSYLVGDELWVVMEY
LAGGSLTDVVTETCMDEGQIAAVCRECLQALDFLHSNQVIHRDIKSDNIL
LGMDGSVKLTDFGFCAQITPEQSKRSTMVGTPYWMAPEVVTRKAYGPKVD
IWSLGIMAIEMVEGEPPYLNENPLRALYLIATNGTPELQNPERLSAVFRD
FLNRCLEMDVDRRGSAKELLQHPFLKLDKPLSSLTPLIIAAKEAIKN
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6fd3 Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fd3 Solution structures and biophysical analysis of full-length group A PAKs reveal they are monomeric and auto-inhibited incis.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		I289 G292 S294 G295 V297 A310 K312 M357 Y359 L360 D406 L409 D420
Binding residue
(residue number reindexed from 1)		I30 G33 S35 G36 V38 A51 K53 M98 Y100 L101 D147 L150 D161
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D402 K404 D406 N407 D420 P429 T440
Catalytic site (residue number reindexed from 1) D143 K145 D147 N148 D161 P170 T181
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine 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:6fd3, PDBe:6fd3, PDBj:6fd3
PDBsum6fd3
PubMed30858169
UniProtO75914|PAK3_HUMAN Serine/threonine-protein kinase PAK 3 (Gene Name=PAK3)

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