Structure of PDB 1a29 Chain A Binding Site BS06

Receptor Information
>1a29 Chain A (length=144) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMI
NEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISA
AELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMT
Ligand information
Ligand IDTFP
InChIInChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
InChIKeyZEWQUBUPAILYHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F
CACTVS 3.341CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1
ACDLabs 10.04FC(F)(F)c2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(C)CC4
FormulaC21 H24 F3 N3 S
Name10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPYL]-2-TRIFLUOROMETHYL-10H-PHENOTHIAZINE
ChEMBLCHEMBL422
DrugBankDB00831
ZINCZINC000019418959
PDB chain1a29 Chain A Residue 154 [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]
PDB1a29 Simultaneous binding of drugs with different chemical structures to Ca2+-calmodulin: crystallographic and spectroscopic studies.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		E11 E14 A15 E114 L116 E120 E123
Binding residue
(residue number reindexed from 1)		E9 E12 A13 E112 L114 E118 E121
Annotation score1
Binding affinityBindingDB: Kd=5000nM
Enzymatic activity
Catalytic site (original residue number in PDB) V35
Catalytic site (residue number reindexed from 1) V33
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0019904 protein domain specific binding
GO:0046872 metal ion binding
Biological Process
GO:0010880 regulation of release of sequestered calcium ion into cytosol by sarcoplasmic reticulum
GO:0060315 negative regulation of ryanodine-sensitive calcium-release channel activity
GO:0060316 positive regulation of ryanodine-sensitive calcium-release channel activity
Cellular Component
GO:0000922 spindle pole
GO:0005737 cytoplasm
GO:0005819 spindle
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0032991 protein-containing complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1a29, PDBe:1a29, PDBj:1a29
PDBsum1a29
PubMed9799490
UniProtP62157|CALM_BOVIN Calmodulin (Gene Name=CALM)

[Back to BioLiP]