Structure of PDB 6eeb Chain A Binding Site BS01

Receptor Information
>6eeb Chain A (length=142) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINE
VDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAE
LRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMT
Ligand information
Ligand IDJ6P
InChIInChI=1S/C21H23Cl2N3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1
InChIKeyGZGGCZADGIBRHT-DQLDELGASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(c2c(c3cc(c(cc3[nH]2)Cl)Cl)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C
OpenEye OEToolkits 2.0.6CC1(c2c(c3cc(c(cc3[nH]2)Cl)Cl)CC45C1CC6(CCCN6C4)C(=O)N5)C
CACTVS 3.385CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c6cc(Cl)c(Cl)cc6[nH]c15)NC4=O
CACTVS 3.385CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c6cc(Cl)c(Cl)cc6[nH]c15)NC4=O
ACDLabs 12.01c1(c(cc3c(c1)nc2C(C4C6(Cc23)CN5C(C4)(CCC5)C(=O)N6)(C)C)Cl)Cl
FormulaC21 H23 Cl2 N3 O
Name(5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
ChEMBLCHEMBL508749
DrugBank
ZINCZINC000014585647
PDB chain6eeb Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6eeb Perturbation of the interactions of calmodulin with GRK5 using a natural product chemical probe.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		L106 M125 M145
Binding residue
(residue number reindexed from 1)		L101 M120 M140
Annotation score1
Binding affinityMOAD: Kd=5uM
PDBbind-CN: -logKd/Ki=5.30,Kd=5uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0010856 adenylate cyclase activator activity
GO:0019855 calcium channel inhibitor activity
GO:0019901 protein kinase binding
GO:0031432 titin binding
GO:0043539 protein serine/threonine kinase activator activity
GO:0044325 transmembrane transporter binding
GO:0046872 metal ion binding
GO:0048306 calcium-dependent protein binding
GO:0072542 protein phosphatase activator activity
Biological Process
GO:0000086 G2/M transition of mitotic cell cycle
GO:0002027 regulation of heart rate
GO:0005513 detection of calcium ion
GO:0007186 G protein-coupled receptor signaling pathway
GO:0010800 positive regulation of peptidyl-threonine phosphorylation
GO:0010801 negative regulation of peptidyl-threonine phosphorylation
GO:0010880 regulation of release of sequestered calcium ion into cytosol by sarcoplasmic reticulum
GO:0010881 regulation of cardiac muscle contraction by regulation of the release of sequestered calcium ion
GO:0016240 autophagosome membrane docking
GO:0021762 substantia nigra development
GO:0031954 positive regulation of protein autophosphorylation
GO:0032465 regulation of cytokinesis
GO:0035458 cellular response to interferon-beta
GO:0046427 positive regulation of receptor signaling pathway via JAK-STAT
GO:0050848 regulation of calcium-mediated signaling
GO:0051343 positive regulation of cyclic-nucleotide phosphodiesterase activity
GO:0051592 response to calcium ion
GO:0055117 regulation of cardiac muscle contraction
GO:0060314 regulation of ryanodine-sensitive calcium-release channel activity
GO:0060315 negative regulation of ryanodine-sensitive calcium-release channel activity
GO:0060316 positive regulation of ryanodine-sensitive calcium-release channel activity
GO:0071346 cellular response to type II interferon
GO:0071902 positive regulation of protein serine/threonine kinase activity
GO:0098901 regulation of cardiac muscle cell action potential
GO:0140056 organelle localization by membrane tethering
GO:0140238 presynaptic endocytosis
GO:1901020 negative regulation of calcium ion transmembrane transporter activity
GO:1901842 negative regulation of high voltage-gated calcium channel activity
GO:1901844 regulation of cell communication by electrical coupling involved in cardiac conduction
GO:1905913 negative regulation of calcium ion export across plasma membrane
GO:1990456 mitochondrion-endoplasmic reticulum membrane tethering
Cellular Component
GO:0000922 spindle pole
GO:0005576 extracellular region
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005813 centrosome
GO:0005819 spindle
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005876 spindle microtubule
GO:0005886 plasma membrane
GO:0008076 voltage-gated potassium channel complex
GO:0016020 membrane
GO:0030017 sarcomere
GO:0031514 motile cilium
GO:0031982 vesicle
GO:0032991 protein-containing complex
GO:0034704 calcium channel complex
GO:0043209 myelin sheath
GO:0044305 calyx of Held
GO:0097225 sperm midpiece
GO:0099523 presynaptic cytosol
GO:1902494 catalytic complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6eeb, PDBe:6eeb, PDBj:6eeb
PDBsum6eeb
PubMed31337679
UniProtP0DP23|CALM1_HUMAN Calmodulin-1 (Gene Name=CALM1)

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