Structure of PDB 1s22 Chain A Binding Site BS02

Receptor Information
>1s22 Chain A (length=357) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TALVCDNGSGLVKAGFAGDDAPRAVFPSIVGRPRHQDSYVGDEAQSKRGI
LTLKYPIEHGIITNWDDMEKIWHHTFYNELRVAPEEHPTLLTEAPLNPKA
NREKMTQIMFETFNVPAMYVAIQAVLSLYASGRTTGIVLDSGDGVTHNVP
IYEGYALPHAIMRLDLAGRDLTDYLMKILTERGYSFVTTAEREIVRDIKE
KLCYVALDFENEMATAASSSSLEKSYELPDGQVITIGNERFRCPETLFQP
SFIGMESAGIHETTYNSIMKCDIDIRKDLYANNVMSGGTTMYPGIADRMQ
KEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWITKQEYDE
AGPSIVH
Ligand information
Ligand IDULA
InChIInChI=1S/C46H66N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-25,27-31,34,39-41,44,51,54H,10,12-14,16-17,20-22,26H2,1-9H3/b15-11+,19-18?/t27-,28?,29-,30+,31+,34-,39-,40-,41-,44?/m0/s1
InChIKeyDIOFXPZEAVIPDB-GSMFZUCRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CC(=O)CCCC(CC(=O)OC(C(C(CC=Cc2nc(co2)-c3nc(co3)-c4nc1co4)OC)C)CC(C(C)CCC(=O)C(C)C(C(C)C=CN(C)CO)OC(=O)C)OC)O
OpenEye OEToolkits 1.5.0C[C@H]1CC(=O)CCC[C@@H](CC(=O)O[C@H]([C@@H]([C@H](C\C=C\c2nc(co2)-c3nc(co3)-c4nc1co4)OC)C)C[C@@H]([C@@H](C)CCC(=O)[C@@H](C)[C@H]([C@H](C)C=C[N@](C)CO)OC(=O)C)OC)O
CACTVS 3.341CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)CCCC(=O)C[C@H](C)c2coc(n2)c3coc(n3)c4coc(\C=C\C[C@H](OC)[C@H]1C)n4)[C@@H](C)CCC(=O)[C@@H](C)C(OC(C)=O)C(C)C=CN(C)CO
ACDLabs 10.04O=C(OC(C(/C=C\N(C)CO)C)C(C(=O)CCC(C)C(OC)CC4OC(=O)CC(O)CCCC(=O)CC(c1nc(oc1)c2nc(oc2)c3nc(oc3)C=CCC(OC)C4C)C)C)C
CACTVS 3.341CO[CH](C[CH]1OC(=O)C[CH](O)CCCC(=O)C[CH](C)c2coc(n2)c3coc(n3)c4coc(C=CC[CH](OC)[CH]1C)n4)[CH](C)CCC(=O)[CH](C)C(OC(C)=O)C(C)C=CN(C)CO
FormulaC46 H66 N4 O13
NameULAPUALIDE A
ChEMBL
DrugBankDB03021
ZINC
PDB chain1s22 Chain A Residue 500 [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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PDB1s22 Absolute stereochemistry of ulapualide A
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D25 Y143 A144 G146 R147 I341 I345
Binding residue
(residue number reindexed from 1)		D20 Y129 A130 G132 R133 I327 I331
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1s22, PDBe:1s22, PDBj:1s22
PDBsum1s22
PubMed14961632
UniProtP68135|ACTS_RABIT Actin, alpha skeletal muscle (Gene Name=ACTA1)

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