Structure of PDB 3fxw Chain A Binding Site BS01

Receptor Information
>3fxw Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPKKYAVTDDYQLSKQVLGLGVGKVLECFHRRTGQKCALKLLYDSPKARQ
EVDHHWQASGGPHIVCILDVYENMHHGKRCLLIIMECMEGGELFSRIQER
DQAFTEREAAEIMRDIGTAIQFLHSHNIAHRDVKPENLLYTSKEKDAVLK
LTDFGFAKEEKYDKSCDMWSLGVIMYILLCGFPPFGFPNPEWSEVSEDAK
QLIRLLLKTDPTERLTITQFMNHPWINQSMVVPQTPLHTARVLQEDKDHW
DEVKEEMTSALATMRVDYDQV
Ligand information
Ligand IDF10
InChIInChI=1S/C18H14FN3O/c19-14-4-2-1-3-12(14)17-9-11(5-7-20-17)16-10-13-15(22-16)6-8-21-18(13)23/h1-5,7,9-10,22H,6,8H2,(H,21,23)
InChIKeyXJJYJNMNYDNXNO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1ccccc1c4nccc(c3cc2C(=O)NCCc2n3)c4
OpenEye OEToolkits 1.5.0c1ccc(c(c1)c2cc(ccn2)c3cc4c([nH]3)CCNC4=O)F
CACTVS 3.341Fc1ccccc1c2cc(ccn2)c3[nH]c4CCNC(=O)c4c3
FormulaC18 H14 F N3 O
Name2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
ChEMBLCHEMBL226471
DrugBankDB07728
ZINCZINC000016052794
PDB chain3fxw Chain A Residue 1 [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]
PDB3fxw High resolution crystal structure of mitogen-activated protein kinase-activated protein kinase 3/inhibitor 2 complex
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L50 L52 V58 A71 K73 C120 M121 E122 L173 T186 D187
Binding residue
(residue number reindexed from 1)		L18 L20 V25 A38 K40 C87 M88 E89 L139 T152 D153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.96,IC50=1100nM
BindingDB: IC50=1100nM
Enzymatic activity
Catalytic site (original residue number in PDB) D166 K168 N171 D187
Catalytic site (residue number reindexed from 1) D132 K134 N137 D153
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:3fxw, PDBe:3fxw, PDBj:3fxw
PDBsum3fxw
PubMed
UniProtQ16644|MAPK3_HUMAN MAP kinase-activated protein kinase 3 (Gene Name=MAPKAPK3)

[Back to BioLiP]