Structure of PDB 3eks Chain A Binding Site BS03

Receptor Information
>3eks Chain A (length=374) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEEVAALVVDNGSGMCKAGFAGDDAPRAVFPSIVGRPRHQGVMVGMGQKD
SYVGDEAQSKRGILTLKYPIEHGIVTNWDDMEKIWHHTFYNELRVAPEEH
PVLLTEAPLNPKANREKMTQIMFETFNTPAMYVAIQAVLSLYASGRTTGI
VLDSGDGVSHTVPIYEGYALPHAILRLDLAGRDLTDYLMKILTERGYSFT
TTEEREIVRDIKEKLCYVALDFEQEMATAASSSSLEKSYELKDGQVITIG
NERFRCPEALFQPSFLGMEACGIHETTYNSIMKCDVDIRKDLYANTVLSG
GTTMYPGIADRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLST
FQQMWISKQEYDESGPSIVHRKCF
Ligand information
Ligand IDCY9
InChIInChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1
InChIKeySDZRWUKZFQQKKV-JHADDHBZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3Cc4ccccc4)C)O
CACTVS 3.341C[C@H]1C/C=C/[C@H]2[C@H](O)C(=C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23[C@H](OC(C)=O)/C=C/[C@@](C)(O)C1=O
OpenEye OEToolkits 1.5.0C[C@H]1C\C=C\[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](\C=C\[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3Cc4ccccc4)C)O
CACTVS 3.341C[CH]1CC=C[CH]2[CH](O)C(=C)[CH](C)[CH]3[CH](Cc4ccccc4)NC(=O)[C]23[CH](OC(C)=O)C=C[C](C)(O)C1=O
ACDLabs 10.04O=C1NC(C3C12C(C=CCC(C(=O)C(O)(C=CC2OC(=O)C)C)C)C(O)/C(=C)C3C)Cc4ccccc4
FormulaC30 H37 N O6
Name(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylidene-1,11-dioxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate;
Cytochalasin D
ChEMBLCHEMBL260287
DrugBank
ZINCZINC000100058047
PDB chain3eks Chain A Residue 903 [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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PDB3eks Crystal structures of monomeric actin bound to cytochalasin D.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y133 A135 I136 Y143 Y169 A170 P172 M355 F375
Binding residue
(residue number reindexed from 1)		Y132 A134 I135 Y142 Y168 A169 P171 M354 F374
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.70,Kd=2uM
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
Biological Process
GO:0000281 mitotic cytokinesis
GO:0006338 chromatin remodeling
GO:0007291 sperm individualization
GO:0030723 ovarian fusome organization
GO:0032507 maintenance of protein location in cell
GO:0035148 tube formation
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0031011 Ino80 complex
GO:0035060 brahma complex

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3eks, PDBe:3eks, PDBj:3eks
PDBsum3eks
PubMed18938176
UniProtP10987|ACT1_DROME Actin-5C (Gene Name=Act5C)

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