Structure of PDB 4yzb Chain A Binding Site BS05

Receptor Information
>4yzb Chain A (length=466) Species: 5802 (Eimeria tenella) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLAATPGMFVQHSTAAFSDRYKGQRVLGKGSFGEVILCKDKVTGQEYAVK
VISKRQKTDKELLLKEVELLKKLDHPNIMKLYEFFEDKGYFYLVTEVYTG
GELFDEIISRKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLE
NKRKDANIRIIDFGLSTHFESTKKMKDKIGTAYYIAPEVLHGTYDEKCDV
WSTGVILYILLSGCPPFNGANEFDILKKVEKGKFTFDLPQWKKVSEPAKD
LIRKMLAYVPTMRISARDALEHEWLKTTDSIDVPSLESTILNIRQFQGTQ
KLAAAALLYMGSKLTTNEETVELNKIFQRMDKNGDGQLDKQELMEGYVEL
MKLKGEDVSALDQSAIEFEVEQVLDAVDFDKNGFIEYSEFVTVAMDRKTL
LSRQRLERAFGMFDADGSGKISSSELATIFGVSEVDSETWRRVLAEVDRN
NDGEVDFEEFRQMLLK
Ligand information
Ligand IDBK8
InChIInChI=1S/C24H27N5O/c1-2-30-20-6-5-17-13-19(4-3-18(17)14-20)21-11-16(15-29-9-7-26-8-10-29)12-22-23(21)24(25)28-27-22/h3-6,11-14,26H,2,7-10,15H2,1H3,(H3,25,27,28)
InChIKeyZBGMTSWSDGHDMV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCOc1ccc2cc(ccc2c1)c3cc(cc4c3c([nH]n4)N)CN5CCNCC5
CACTVS 3.385CCOc1ccc2cc(ccc2c1)c3cc(CN4CCNCC4)cc5n[nH]c(N)c35
ACDLabs 12.01Nc1nnc2c1c(cc(c2)CN3CCNCC3)c4ccc5c(c4)ccc(c5)OCC
FormulaC24 H27 N5 O
Name4-(6-ethoxynaphthalen-2-yl)-6-(piperazin-1-ylmethyl)-2H-indazol-3-amine
ChEMBL
DrugBank
ZINCZINC000584905537
PDB chain4yzb Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yzb CDPK is a druggable target in the apicomplexan parasite Eimeria
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L34 V42 A55 K57 E76 M89 L103 T105 Y108 E112
Binding residue
(residue number reindexed from 1)		L27 V35 A48 K50 E66 M79 L93 T95 Y98 E102
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 E155 N156 D172 T191
Catalytic site (residue number reindexed from 1) D141 K143 E145 N146 D162 T181
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004683 calcium/calmodulin-dependent protein kinase activity
GO:0005509 calcium ion binding
GO:0005516 calmodulin binding
GO:0005524 ATP binding
GO:0009931 calcium-dependent protein serine/threonine kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
GO:0035556 intracellular signal transduction
GO:0046777 protein autophosphorylation
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4yzb, PDBe:4yzb, PDBj:4yzb
PDBsum4yzb
PubMed
UniProtQ3HNM4

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