Structure of PDB 9fjm Chain A Binding Site BS02

Receptor Information
>9fjm Chain A (length=359) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AALVVDNGSGMCKAGFAGDDAPRAVFPSIVGRPRKDSYVGDEAQSKRGIL
TLKYPIEHGIVTNWDDMEKIWHHTFYNELRVAPEEHPVLLTEAPLNPKAN
REKMTQIMFETFNTPAMYVAIQAVLSLYASGRTTGIVMDSGDGVTHTVPI
YEGYALPHAILRLDLAGRDLTDYLMKILTERGYSFTTTAEREIVRDIKEK
LCYVALDFEQEMATAASSSSLEKSYELPDGQVITIGNERFRCPEALFQPS
FLGMESAGIHETTFNSIMKCDVDIRKDLYANTVLSGGTTMYPGIADRMQK
EITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQMWISKQEYDES
GPSIVHRKC
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 chain9fjm Chain A 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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PDB9fjm Phalloidin and DNase I-bound F-actin pointed end structures reveal principles of filament stabilization and disassembly
Resolution3.65 Å
Binding residue
(original residue number in PDB)		G13 G15 G156 D157 R210 K213 E214 G302 Y306 K336
Binding residue
(residue number reindexed from 1)		G8 G10 G141 D142 R195 K198 E199 G287 Y291 K321
Annotation score5
External links
PDB RCSB:9fjm, PDBe:9fjm, PDBj:9fjm
PDBsum9fjm
PubMed
UniProtP60709|ACTB_HUMAN Actin, cytoplasmic 1 (Gene Name=ACTB)

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