Structure of PDB 3hzt Chain A Binding Site BS02

Receptor Information
>3hzt Chain A (length=421) Species: 508771 (Toxoplasma gondii ME49) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDRYQRVKKLGSGAYGEVLLCKDKLTGAERAIKIIKKSSVTTTSNSGALL
DEVAVLKQLDHPNIMKLYEFFEDKRNYYLVMEVYRGGELFDEIILRQKFS
EVDAAVIMKQVLSGTTYLHKHNIVHRDLKPENLLLESKSRDALIKIVDFG
LSAHFEVGTAYYIAPEVLRKKYDEKCDVWSCGVILYILLCGYPPFGGQTD
QEILKRVEKGKFSFDPPDWTQVSDEAKQLVKLMLTYEPSKRISAEEALNH
PWIVKFCSQVGKHALTGALGNMKKFQSSQKLAQAAMLFMGSKLTTLEETK
ELTQIFRQLDNNGDGQLDRKELIEGYRKLMQWSSQIEAEVDHILQSVDFR
NGYIEYSEFVTVCMDKQLLLSRERLLAAFQQFDSDGSGKITNEELGRLFG
VTEGEVDFEEFVEMMQKICDV
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 chain3hzt Chain A Residue 540 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3hzt Structures of apicomplexan calcium-dependent protein kinases reveal mechanism of activation by calcium.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L82 A103 M153 E154 V155 Y156 L206 D220
Binding residue
(residue number reindexed from 1)		L10 A31 M81 E82 V83 Y84 L134 D148
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D199 K201 E203 N204 D220 T239
Catalytic site (residue number reindexed from 1) D127 K129 E131 N132 D148 T159
Enzyme Commision number 2.7.11.17: calcium/calmodulin-dependent protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005509 calcium ion binding
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3hzt, PDBe:3hzt, PDBj:3hzt
PDBsum3hzt
PubMed20436473
UniProtQ3HNM6

[Back to BioLiP]