Structure of PDB 2jam Chain A Binding Site BS02

Receptor Information
>2jam Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIRKTFIFMEVLGSGAFSEVFLVKQRLTGKLFALKCIKKSSLENEIAVLK
KIKHENIVTLEDIYESTTHYYLVMQLVSGGELFDRILERGVYTEKDASLV
IQQVLSAVKYLHENGIVHRDLKPENLLYLTPEENSKIMITDFGLSKMEQN
GIMSTACGTPGYVAPEVLAQKPYSKAVDCWSIGVITYILLCGYPPFYEET
ESKLFEKIKEGYYEFESPFWDDISESAKDFICHLLEKDPNERYTCEKALS
HPWIDGNTALHRDIYPSVSLQIQKNFAKS
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 chain2jam Chain A Residue 1305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2jam Crystal Structure of Human Calmodulin-Dependent Protein Kinase I G
Resolution1.7 Å
Binding residue
(original residue number in PDB)		V37 A50 K52 M98 L100 V101 T164 D165
Binding residue
(residue number reindexed from 1)		V20 A33 K35 M74 L76 V77 T140 D141
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D144 K146 N149 D165 T183
Catalytic site (residue number reindexed from 1) D120 K122 N125 D141 T159
Enzyme Commision number 2.7.11.17: calcium/calmodulin-dependent 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:2jam, PDBe:2jam, PDBj:2jam
PDBsum2jam
PubMed
UniProtQ96NX5|KCC1G_HUMAN Calcium/calmodulin-dependent protein kinase type 1G (Gene Name=CAMK1G)

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