Structure of PDB 1wua Chain A Binding Site BS02

Receptor Information
>1wua Chain A (length=358) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQDSYVGDEAQSKRG
ILTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPK
ANREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNV
PIYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIK
EKLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQ
PSFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRM
QKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWITKQEYD
EAGPSIVH
Ligand information
Ligand IDAP8
InChIInChI=1S/C59H101N3O14/c1-38-27-28-39(2)50(72-18)31-29-40(3)56(67)44(7)52(76-59(69)49(36-70-16)61(13)14)24-20-19-21-26-54(65)74-51(25-22-23-48(35-38)71-17)43(6)55(66)41(4)30-32-53(75-58(68)46(9)60(11)12)45(8)57(73-47(10)64)42(5)33-34-62(15)37-63/h19-23,26,28,33-34,37-38,40-46,48-53,55-57,66-67H,24-25,27,29-32,35-36H2,1-18H3/b20-19+,23-22+,26-21+,34-33+,39-28+/t38-,40-,41+,42-,43-,44-,45+,46+,48+,49+,50+,51+,52-,53-,55+,56-,57-/m1/s1
InChIKeyJMXMEKJLQWJRHY-GDEZZODWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1CC[C@@H](/C(=C/C[C@H](C[C@H](\C=C\C[C@H](OC(=O)\C=C\C=C\C[C@H]([C@H]([C@@H]1O)C)OC(=O)[C@H](COC)N(C)C)[C@@H](C)[C@H]([C@@H](C)CC[C@H]([C@H](C)[C@@H]([C@H](C)\C=C\N(C)C=O)OC(=O)C)OC(=O)[C@H](C)N(C)C)O)OC)C)/C)OC
CACTVS 3.341COC[CH](N(C)C)C(=O)O[CH]1CC=CC=CC(=O)O[CH](CC=C[CH](C[CH](C)CC=C(C)[CH](CC[CH](C)[CH](O)[CH]1C)OC)OC)[CH](C)[CH](O)[CH](C)CC[CH](OC(=O)[CH](C)N(C)C)[CH](C)[CH](OC(C)=O)[CH](C)C=CN(C)C=O
ACDLabs 10.04O=CN(\C=C\C(C)C(OC(=O)C)C(C)C(OC(=O)C(N(C)C)C)CCC(C)C(O)C(C)C1OC(=O)C=CC=CCC(OC(=O)C(N(C)C)COC)C(C)C(O)C(C)CCC(OC)C(=CCC(CC(OC)C=CC1)C)C)C
CACTVS 3.341COC[C@H](N(C)C)C(=O)O[C@@H]1C\C=C\C=C\C(=O)O[C@@H](C/C=C/[C@@H](C[C@H](C)C/C=C(C)/[C@H](CC[C@@H](C)[C@@H](O)[C@@H]1C)OC)OC)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O
OpenEye OEToolkits 1.5.0CC1CCC(C(=CCC(CC(C=CCC(OC(=O)C=CC=CCC(C(C1O)C)OC(=O)C(COC)N(C)C)C(C)C(C(C)CCC(C(C)C(C(C)C=CN(C)C=O)OC(=O)C)OC(=O)C(C)N(C)C)O)OC)C)C)OC
FormulaC59 H101 N3 O14
Name(8R,9R,10R,11R,14S,18S,20S,24S)-24-{(1R,2S,3R,6R,7R,8R,9S,10E)-8-(ACETYLOXY)-6-[(N,N-DIMETHYLALANYL)OXY]-11-[FORMYL(MET HYL)AMINO]-2-HYDROXY-1,3,7,9-TETRAMETHYLUNDEC-10-ENYL}-10-HYDROXY-14,20-DIMETHOXY-9,11,15,18-TETRAMETHYL-2-OXOOXACYCLOTE TRACOSA-3,5,15,21-TETRAEN-8-YL N,N,O-TRIMETHYLSERINATE;
APLYRONINE A
ChEMBL
DrugBankDB04629
ZINC
PDB chain1wua Chain A Residue 1400 [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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PDB1wua Structure basis for antitumor effect of aplyronine a
Resolution1.45 Å
Binding residue
(original residue number in PDB)		Y143 S145 G146 G168 Y169 E334 L349 T351 F352 M355
Binding residue
(residue number reindexed from 1)		Y130 S132 G133 G155 Y156 E321 L336 T338 F339 M342
Annotation score1
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:1wua, PDBe:1wua, PDBj:1wua
PDBsum1wua
PubMed16406066
UniProtP68135|ACTS_RABIT Actin, alpha skeletal muscle (Gene Name=ACTA1)

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