Structure of PDB 1qiw Chain A Binding Site BS05

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 153 [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)		F19 L32 M36 M51 M71 M72 E84
Binding residue
(residue number reindexed from 1)		F18 L31 M35 M50 M70 M71 E83
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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