Structure of PDB 1qiw Chain A Binding Site BS06

Receptor Information
>1qiw Chain A (length=145) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDM
INEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYIS
AAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMT
Ligand information
Ligand IDDPD
InChIInChI=1S/C34H48N2O2/c1-4-6-25-37-33-20-19-31(27-34(33)38-26-7-5-2)28(3)36-23-14-22-35-24-21-32(29-15-10-8-11-16-29)30-17-12-9-13-18-30/h8-13,15-20,27-28,32,35-36H,4-7,14,21-26H2,1-3H3/t28-/m1/s1
InChIKeyVSFIKHFVWBEFKU-MUUNZHRXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCOc1ccc(cc1OCCCC)[C@@H](C)NCCCNCCC(c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0CCCCOc1ccc(cc1OCCCC)C(C)NCCCNCCC(c2ccccc2)c3ccccc3
CACTVS 3.341CCCCOc1ccc(cc1OCCCC)[CH](C)NCCCNCCC(c2ccccc2)c3ccccc3
ACDLabs 10.04O(c1cc(ccc1OCCCC)C(NCCCNCCC(c2ccccc2)c3ccccc3)C)CCCC
FormulaC34 H48 N2 O2
NameN-(3,3,-DIPHENYLPROPYL)-N'-[1-R-(2 3,4-BIS-BUTOXYPHENYL)-ETHYL]-PROPYLENEDIAMINE
ChEMBLCHEMBL495235
DrugBank
ZINCZINC000033922525
PDB chain1qiw Chain A Residue 154 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qiw A New Potent Calmodulin Antagonist with Arylalkylamine Structure: Crystallographic, Spectroscopic and Functional Studies
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E11 M72 M124 M144 M145
Binding residue
(residue number reindexed from 1)		E10 M71 M123 M143 M144
Annotation score1
Binding affinityMOAD: Kd=18nM
Enzymatic activity
Catalytic site (original residue number in PDB) V35
Catalytic site (residue number reindexed from 1) V34
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1qiw, PDBe:1qiw, PDBj:1qiw
PDBsum1qiw
PubMed10731425
UniProtP62157|CALM_BOVIN Calmodulin (Gene Name=CALM)

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