Structure of PDB 2xik Chain A Binding Site BS01

Receptor Information
>2xik Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLRGFANQHSRVDPEELFTKLDRIGKGSFGEVYKGIDNHTKEVVAIKIID
LEEAEEIEDIQQEITVLSQCDSPYITRYFGSYLKSTKLWIIMEYLGGGSA
LDLLKPGPLEETYIATILREILKGLDYLHSERKIHRDIKAANVLLSEQGD
VKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDFKADIWSLGI
TAIELAKGEPPNSDLHPMRVLFLIPKNSPPTLEGQHSKPFKEFVEACLNK
DPRFRPTAKELLKHKFITRYTKKTSFLTELIDRYKRWKS
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 chain2xik Chain A Residue 1294 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xik Structure of Human Ysk1 (Yeast Sps1-Ste20-Related Kinase 1)
Resolution1.97 Å
Binding residue
(original residue number in PDB)		I26 A47 M95 Y97 L98 D105 K108 L147 Y287
Binding residue
(residue number reindexed from 1)		I24 A45 M92 Y94 L95 D102 K105 L144 Y284
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D140 K142 A144 N145 D158 D167 T178
Catalytic site (residue number reindexed from 1) D137 K139 A141 N142 D155 D164 T175
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:2xik, PDBe:2xik, PDBj:2xik
PDBsum2xik
PubMed
UniProtO00506|STK25_HUMAN Serine/threonine-protein kinase 25 (Gene Name=STK25)

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