Structure of PDB 2jav Chain A Binding Site BS01

Receptor Information
>2jav Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRAEDYEVLYTIGTGSYGRCQKIRRKSDGKILVWKELDYGSMTEAEKQML
VSEVNLLRELKHPNIVRYYDRIIDTLYIVMEYCEGGDLASVITKGTKERQ
YLDEEFVLRVMTQLTLALKECHRRSDLKPANVFLDGKQNVKLGDFGLARI
LGTPYYMSPEQMNRMSYNEKSDIWSLGCLLYELCALMPPFTAFSQKELAG
KIREGKFRRIPYRYSDELNEIITRMLNLKDYHRPSVEEILENPLILEHHH
HHH
Ligand information
Ligand ID5Z5
InChIInChI=1S/C17H16ClN3O2/c1-8-14(20-9(2)15(8)17(23)19-3)7-12-11-6-10(18)4-5-13(11)21-16(12)22/h4-7,20H,1-3H3,(H,19,23)(H,21,22)/b12-7-
InChIKeyFIRPCWHHIWFKCD-GHXNOFRVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CNC(=O)c1c(C)[nH]c(\C=C\2C(=O)Nc3ccc(Cl)cc\23)c1C
OpenEye OEToolkits 1.5.0Cc1c([nH]c(c1C(=O)NC)C)\C=C/2\c3cc(ccc3NC2=O)Cl
ACDLabs 10.04O=C(NC)c1c(c(nc1C)/C=C3/c2cc(Cl)ccc2NC3=O)C
OpenEye OEToolkits 1.5.0Cc1c([nH]c(c1C(=O)NC)C)C=C2c3cc(ccc3NC2=O)Cl
CACTVS 3.341CNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(Cl)cc23)c1C
FormulaC17 H16 Cl N3 O2
Name5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE
ChEMBL
DrugBankDB07180
ZINCZINC000033295966
PDB chain2jav Chain A Residue 1280 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jav Structure and Regulation of the Human Nek2 Centrosomal Kinase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I14 V35 K37 E87 Y88 C89 G92 F148
Binding residue
(residue number reindexed from 1)		I12 V33 K35 E81 Y82 C83 G86 F133
Annotation score1
Binding affinityMOAD: ic50~8uM
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K143 A145 N146 D159 T179
Catalytic site (residue number reindexed from 1) D126 K128 A130 N131 D144 T153
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:2jav, PDBe:2jav, PDBj:2jav
PDBsum2jav
PubMed17197699
UniProtP51955|NEK2_HUMAN Serine/threonine-protein kinase Nek2 (Gene Name=NEK2)

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