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Structure of PDB 9fju Chain B Binding Site BS02

Receptor Information
>9fju Chain B (length=371) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IAALVVDNGSGMCKAGFAGDDAPRAVFPSIVGRPRHQGVMVGMGQKDSYV
GDEAQSKRGILTLKYPIEHGIVTNWDDMEKIWHHTFYNELRVAPEEHPVL
LTEAPLNPKANREKMTQIMFETFNTPAMYVAIQAVLSLYASGRTTGIVMD
SGDGVTHTVPIYEGYALPHAILRLDLAGRDLTDYLMKILTERGYSFTTTA
EREIVRDIKEKLCYVALDFEQEMATAASSSSLEKSYELPDGQVITIGNER
FRCPEALFQPSFLGMESCGIHETTFNSIMKCDVDIRKDLYANTVLSGGTT
MYPGIADRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQ
MWISKQEYDESGPSIVHRKCF
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain9fju Chain B Residue 401 [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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PDB9fju Phalloidin and DNase I-bound F-actin pointed end structures reveal principles of filament stabilization and disassembly
Resolution3.84 Å
Binding residue
(original residue number in PDB)		S14 K18 G156 D157 E214 G301 G302 M305 Y306 K336
Binding residue
(residue number reindexed from 1)		S10 K14 G152 D153 E210 G297 G298 M301 Y302 K332
Annotation score5
External links
PDB RCSB:9fju, PDBe:9fju, PDBj:9fju
PDBsum9fju
PubMed
UniProtP60712|ACTB_BOVIN Actin, cytoplasmic 1 (Gene Name=ACTB)

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