Structure of PDB 2jj9 Chain A Binding Site BS01

Receptor Information
>2jj9 Chain A (length=692) Species: 44689 (Dictyostelium discoideum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPIHDRTSDYHKYLKVKQGDSDLFKLTVSDKRYIWYNPDPKERDSYECGE
IVSETSDSFTFKTVDGQDRQVKKDDANQRNPIKFDGVEDMSELSYLNEPA
VFHNLRVRYNQDLIYTYSGLFLVAVNPFKRIPIYTQEMVDIFKGRRRNEV
APHIFAISDVAYRSMLDDRQNQSLLITGESGAGKTENTKKVIQYLASVAG
RNQANGSGVLEQQILQANPILEAFGNAKTTRNNNSSRFGKFIEIQFNSAG
FISGASIQSYLLEKSRVVFQSETERNYHIFYQLLAGATAEEKKALHLAGP
ESFNYLNQSGCVDIKGVSDSEEFKITRQAMDIVGFSQEEQMSIFKIIAGI
LHLGNIKFEKGAGEGAVLKDKTALNAASTVFGVNPSVLEKALMEPRILAG
RDLVAQHLNVEKSSSSRDALVKALYGRLFLWLVKKINNVLCQERKAYFIG
VLDISGFEIFKVNSFEQLCINYTNEKLQQFFNHHMFKLEQEEYLKEKINW
TFIDFGLDSQATIDLIDGRQPPGILALLDEQSVFPNATDNTLITKLHSHF
SKKNAKYEEPRFSKTEFGVTHYAGQVMYEIQDWLEKNKDPLQQDLELCFK
DSSDNVVTKLFNDPNIASRAKKGANFITVAAQYKEQLASLMATLETTNPH
FVRCIIPNNKQLPAKLEDKVVLDQLRCNGVLEGIRITRKGFP
Ligand information
Ligand IDAD9
InChIInChI=1S/C10H15N5O10P2.2H2O.O.V/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);2*1H2;;/q;;;;+3/p-3/t4-,6-,7-,10-;;;;/m1..../s1
InChIKeyXLVFTLJPBLXCED-KWIZKVQNSA-K
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[V](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O[V](=O)(O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[V](=O)(O)O)O)O)N
ACDLabs 10.04O=[V](O)(O)OP(=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[V](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P2 V
NameADP METAVANADATE
ChEMBL
DrugBank
ZINC
PDB chain2jj9 Chain A Residue 1694 [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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PDB2jj9 The Mechanism of Pentabromopseudilin Inhibition of Myosin Motor Activity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N127 P128 F129 S181 G182 G184 K185 T186 E187 N233 S236 S237 G457
Binding residue
(residue number reindexed from 1)		N126 P127 F128 S180 G181 G183 K184 T185 E186 N232 S235 S236 G456
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S181 G182 T186 N233 S236 S237 G457 E459
Catalytic site (residue number reindexed from 1) S180 G181 T185 N232 S235 S236 G456 E458
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:2jj9, PDBe:2jj9, PDBj:2jj9
PDBsum2jj9
PubMed19122661
UniProtP08799|MYS2_DICDI Myosin-2 heavy chain (Gene Name=mhcA)

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