Structure of PDB 7c2f Chain A Binding Site BS01
Receptor Information
>7c2f Chain A (length=362) Species:
9986
(Oryctolagus cuniculus) [
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TTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQGDSYVGDEAQSKR
GILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNP
KANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHN
VPIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDI
KEKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLF
QPSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADR
MQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWITKQEY
DEAGPSIVHRKC
Ligand information
Ligand ID
LAB
InChI
InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1
InChIKey
NSHPHXHGRHSMIK-JRIKCGFMSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=C3OC2CC(OC(O)(C1NC(=O)SC1)C2)CCC(C=CCCC(=C3)C)C
CACTVS 3.341
C[C@H]\1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]3CSC(=O)N3)OC(=O)\C=C(C)/CC\C=C\1
OpenEye OEToolkits 1.5.0
C[C@H]\1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)\C=C(/CC\C=C1)\C
OpenEye OEToolkits 1.5.0
CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=C1)C
CACTVS 3.341
C[CH]1CC[CH]2C[CH](C[C](O)(O2)[CH]3CSC(=O)N3)OC(=O)C=C(C)CCC=C1
Formula
C20 H29 N O5 S
Name
LATRUNCULIN B
ChEMBL
CHEMBL411879
DrugBank
DB08080
ZINC
ZINC000005751767
PDB chain
7c2f Chain A Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
7c2f
Insights into the evolution of regulated actin dynamics via characterization of primitive gelsolin/cofilin proteins from Asgard archaea
Resolution
2.03 Å
Binding residue
(original residue number in PDB)
G15 L16 P32 Q59 Y69 D157 R183 T186 R206 E207 R210
Binding residue
(residue number reindexed from 1)
G11 L12 P28 Q47 Y57 D145 R171 T174 R194 E195 R198
Annotation score
1
Binding affinity
BindingDB: IC50=8470nM
Enzymatic activity
Enzyme Commision number
3.6.4.-
Gene Ontology
Molecular Function
GO:0000287
magnesium ion binding
GO:0003785
actin monomer binding
GO:0005509
calcium ion binding
GO:0005515
protein binding
GO:0005523
tropomyosin binding
GO:0005524
ATP binding
GO:0016787
hydrolase activity
GO:0019904
protein domain specific binding
GO:0031013
troponin I binding
GO:0031432
titin binding
GO:0032036
myosin heavy chain binding
GO:0042802
identical protein binding
GO:0048306
calcium-dependent protein binding
GO:0140660
cytoskeletal motor activator activity
Biological Process
GO:0010628
positive regulation of gene expression
GO:0030041
actin filament polymerization
GO:0030240
skeletal muscle thin filament assembly
GO:0048741
skeletal muscle fiber development
GO:0051017
actin filament bundle assembly
GO:0090131
mesenchyme migration
Cellular Component
GO:0001725
stress fiber
GO:0005737
cytoplasm
GO:0005856
cytoskeleton
GO:0005865
striated muscle thin filament
GO:0005884
actin filament
GO:0030027
lamellipodium
GO:0030175
filopodium
GO:0031941
filamentous actin
GO:0032432
actin filament bundle
GO:0044297
cell body
GO:0098723
skeletal muscle myofibril
View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:7c2f
,
PDBe:7c2f
,
PDBj:7c2f
PDBsum
7c2f
PubMed
UniProt
P68135
|ACTS_RABIT Actin, alpha skeletal muscle (Gene Name=ACTA1)
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