Structure of PDB 1xa5 Chain A Binding Site BS05

Receptor Information
>1xa5 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
NEVDADGNGTIDFPEFLTMMARKDTDSEEEIREAFRVFDKDGNGYISAAE
LRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTAK
Ligand information
Ligand IDKAR
InChIInChI=1S/C46H56ClN5O7/c1-6-42-14-10-17-51-19-15-44(37(42)51)31-21-32(35(57-4)22-34(31)49(3)38(44)46(26-42)39(53)52(20-16-47)41(55)59-46)45(40(54)58-5)24-28-23-43(56,7-2)27-50(25-28)18-13-30-29-11-8-9-12-33(29)48-36(30)45/h8-12,14,21-22,28,37-38,48,56H,6-7,13,15-20,23-27H2,1-5H3/t28-,37-,38+,42-,43-,44+,45-,46+/m0/s1
InChIKeyNUXKIZBEPYVRKP-RWBWKAGLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[C]1(O)C[CH]2CN(CCc3c([nH]c4ccccc34)[C](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[CH]7[C]8(C[C]9(CC)C=CCN%10CC[C]67[CH]9%10)OC(=O)N(CCCl)C8=O)C1
CACTVS 3.341CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@]8(C[C@]9(CC)C=CCN%10CC[C@]67[C@H]9%10)OC(=O)N(CCCl)C8=O)C1
ACDLabs 10.04O=C(OC)C4(c2c(c1ccccc1n2)CCN3CC(O)(CC)CC(C3)C4)c%10cc6c(N(C7C5(OC(=O)N(C5=O)CCCl)CC9(C=CCN8CCC67C89)CC)C)cc%10OC
OpenEye OEToolkits 1.5.0CCC1(CC2CC(c3c(c4ccccc4[nH]3)CCN(C2)C1)(c5cc6c(cc5OC)N(C7C68CCN9C8C(CC71C(=O)N(C(=O)O1)CCCl)(C=CC9)CC)C)C(=O)OC)O
OpenEye OEToolkits 1.5.0CC[C@@]1(C[C@H]2C[C@@](c3c(c4ccccc4[nH]3)CC[N@](C2)C1)(c5cc6c(cc5OC)[N@]([C@@H]7[C@]68CC[N@]9[C@H]8[C@](C[C@]71C(=O)N(C(=O)O1)CCCl)(C=CC9)CC)C)C(=O)OC)O
FormulaC46 H56 Cl N5 O7
Name3"-(BETA-CHLOROETHYL)-2",4"-DIOXO-3, 5"-SPIRO-OXAZOLIDINO-4-DEACETOXY-VINBLASTINE
ChEMBL
DrugBankDB02868
ZINCZINC000098209070
PDB chain1xa5 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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PDB1xa5 The structure of the complex of calmodulin with KAR-2: a novel mode of binding explains the unique pharmacology of the drug
Resolution2.12 Å
Binding residue
(original residue number in PDB)		L18 L39 F68 M71 M72 I85 M109 M145
Binding residue
(residue number reindexed from 1)		L16 L37 F66 M69 M70 I81 M105 M141
Annotation score1
Binding affinityMOAD: Kd=316nM
PDBbind-CN: -logKd/Ki=6.50,Kd=316nM
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1xa5, PDBe:1xa5, PDBj:1xa5
PDBsum1xa5
PubMed15596444
UniProtP62157|CALM_BOVIN Calmodulin (Gene Name=CALM)

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