Structure of PDB 3bz9 Chain A Binding Site BS02

Receptor Information
>3bz9 Chain A (length=703) Species: 44689 (Dictyostelium discoideum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPIHDRTSDYHKYLKVKQGDSDLFKLTVSDKRYIWYNPDPKERDSYECGE
IVSETSDSFTFKTVDQDRQVKKDDANQRNPIKFDGVEDMSELSYLNEPAV
FHNLRVRYNQDLIYTYSGLFLVAVNPFKRIPIYTQEMVDIFKGRRRNEVA
PHIFAISDVAYRSMLDDRQNQSLLITGESGAGKTENTKKVIQYLASVAGR
VLEQQILQANPILEAFGNAKTTRNNNSSRFGKFIEIQFNSAGFISGASIQ
SYLLEKSRVVFQSETERNYHIFYQLLAGATAEEKKALHLAGPESFNYLNQ
SGCVDIKGVSDSEEFKITRQAMDIVGFSQEEQMSIFKIIAGILHLGNIKF
EKGAGEGAVLKDKTALNAASTVFGVNPSVLEKALMEPRILAGRDLVAQHL
NVEKSSSSRDALVKALYGRLFLWLVKKINNVLCQERKAYFIGVLDISGFE
IFKVNSFEQLCINYTNEKLQQFFNHHMFKLEQEEYLKEKINWTFIDFGLD
SQATIDLIDGRQPPGILALLDEQSVFPNATDNTLITKLHSHFSKKNAKYE
EPRFSKTEFGVTHYAGQVMYEIQDWLEKNKDPLQQDLELCFKDSSDNVVT
KLFNDPNIASRAKKGANFITVAAQYKEQLASLMATLETTNPHFVRCIIPN
NKQLPAKLEDKVVLDQLRCNGVLEGIRITRKGFPNRIIYFVQYRFGITKI
FFR
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 chain3bz9 Chain A Residue 1000 [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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PDB3bz9 The small molecule tool (S)-(-)-blebbistatin: novel insights of relevance to myosin inhibitor design.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N127 P128 F129 K130 G182 G184 K185 T186 E187 N233
Binding residue
(residue number reindexed from 1)		N125 P126 F127 K128 G180 G182 K183 T184 E185 N224
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S181 G182 T186 N233 S236 S237 G457 E459
Catalytic site (residue number reindexed from 1) S179 G180 T184 N224 S227 S228 G448 E450
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003774 cytoskeletal motor activity
GO:0005524 ATP binding
GO:0051015 actin filament binding
Cellular Component
GO:0016459 myosin complex

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3bz9, PDBe:3bz9, PDBj:3bz9
PDBsum3bz9
PubMed18528569
UniProtP08799|MYS2_DICDI Myosin-2 heavy chain (Gene Name=mhcA)

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