Structure of PDB 2pzy Chain B Binding Site BS01

Receptor Information
>2pzy Chain B (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQFHVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALK
MLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDG
GELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLL
YTSKRPNAILKLTDFGFAKETTPYYVAPEVLGPEKYDKSCDMWSLGVIMY
ILLCGYPPFYSGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQ
RMTITEFMNHPWIMQSTKVPQTPLHTSRVLKED
Ligand information
Ligand IDB18
InChIInChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1
InChIKeyQWFFPYQWUWLDBV-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]1CNC(=O)c2c1c3cc(ccc3[nH]2)C(=O)Nc4nc(cs4)C(=O)NCCN(C)C
ACDLabs 10.04O=C(Nc1nc(C(=O)NCCN(C)C)cs1)c4ccc3nc2C(=O)NCC(c2c3c4)C
CACTVS 3.341C[CH]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4scc(n4)C(=O)NCCN(C)C
OpenEye OEToolkits 1.5.0CC1CNC(=O)c2c1c3cc(ccc3[nH]2)C(=O)Nc4nc(cs4)C(=O)NCCN(C)C
CACTVS 3.341C[C@H]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4scc(n4)C(=O)NCCN(C)C
FormulaC21 H24 N6 O3 S
Name(4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE
ChEMBL
DrugBankDB07406
ZINCZINC000028902330
PDB chain2pzy Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pzy The discovery of carboline analogs as potent MAPKAP-K2 inhibitors
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L70 V78 C140 L141 D207
Binding residue
(residue number reindexed from 1)		L27 V35 C97 L98 D164
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D186 K188 E190 N191 D207
Catalytic site (residue number reindexed from 1) D143 K145 E147 N148 D164
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:2pzy, PDBe:2pzy, PDBj:2pzy
PDBsum2pzy
PubMed17576063
UniProtP49137|MAPK2_HUMAN MAP kinase-activated protein kinase 2 (Gene Name=MAPKAPK2)

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