Structure of PDB 4nzw Chain B Binding Site BS01

Receptor Information
>4nzw Chain B (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSRVDPEELFTKLDRIGKGSFGEVYKGIDNHTKEVVAIKIIDLEEAEDEI
EDIQQEITVLSQCDSPYITRYFGSYLKSTKLWIIMEYLGGGSALDLLKPG
PLEETYIATILREILKGLDYLHSERKIHRDIKAANVLLSEQGDVKLAAFG
VAGTPFWMAPEVIKQYDFKADIWSLGITAIELAKGEPPNSDLHPMRVLFL
IPKNSPPTLEGQHSKPFKEFVEACLNKDPRFRPTAKELLKHKFITRYTKK
TSFLTELIDRYKRWKS
Ligand information
Ligand IDJ60
InChIInChI=1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
InChIKeyXPLJEFSRINKZLC-ATVHPVEESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(Cl)cc23)c1C
ACDLabs 10.04O=C(NCCN(CC)CC)c1c(c(nc1C)/C=C3/c2cc(Cl)ccc2NC3=O)C
OpenEye OEToolkits 1.5.0CCN(CC)CCNC(=O)c1c(c([nH]c1C)\C=C/2\c3cc(ccc3NC2=O)Cl)C
CACTVS 3.341CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C\2C(=O)Nc3ccc(Cl)cc\23)c1C
OpenEye OEToolkits 1.5.0CCN(CC)CCNC(=O)c1c(c([nH]c1C)C=C2c3cc(ccc3NC2=O)Cl)C
FormulaC22 H27 Cl N4 O2
Name5-[(E)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-[2-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE
ChEMBLCHEMBL13485
DrugBankDB08009
ZINCZINC000003989259
PDB chain4nzw Chain B Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nzw Structural insights into regulatory mechanisms of MO25-mediated kinase activation.
Resolution3.583 Å
Binding residue
(original residue number in PDB)		I26 G27 A47 T79 E96 Y97 L98 D105 L147 A157 F159 Y287
Binding residue
(residue number reindexed from 1)		I16 G17 A37 T69 E86 Y87 L88 D95 L137 A147 F149 Y261
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D140 K142 A144 N145 A158 T178
Catalytic site (residue number reindexed from 1) D130 K132 A134 N135 A148 T154
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:4nzw, PDBe:4nzw, PDBj:4nzw
PDBsum4nzw
PubMed24746913
UniProtO00506|STK25_HUMAN Serine/threonine-protein kinase 25 (Gene Name=STK25)

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