Structure of PDB 3mnq Chain A Binding Site BS01

Receptor Information
>3mnq Chain A (length=735) Species: 352472 (Dictyostelium discoideum AX4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDPIHDRTSDYHKYLKVKQGDSDLFKLTVSDKRYIWYNPDPKERDSYECG
EIVSETSDSFTFKTVDGQDRQVKKDDANQRNPIKFDGVEDMSELSYLNEP
AVFHNLRVRYNQDLIYTYSGLFLVAVNPFKRIPIYTQEMVDIFKGRRRNE
VAPHIFAISDVAYRSMLDDRQNQSLLITGESGAGKTENTKKVIQYLASVA
GRNQANGSGVLEQQILQANPILEAFGNAKTTRNNNSSRFGKFIEIQFNSA
GFISGASIQSYLLEKSRVVFQSETERNYHIFYQLLAGATAEEKKALHLAG
PESFNYLNQSGCVDIKGVSDSEEFKITRQAMDIVGFSQEEQMSIFKIIAG
ILHLGNIKFEKGAGEGAVLKDKTALNAASTVFGVNPSVLEKALMEPRILA
GRDLVAQHLNVEKSSSSRDALVKALYGRLFLWLVKKINNVLCQERKAYFI
GVLDISGFEIFKVNSFEQLCINYTNEKLQQFFNHHMFKLEQEEYLKEKIN
WTFIDFGLDSQATIDLIDGRQPPGILALLDEQSVFPNATDNTLITKLHSH
FSKKNAKYEEPRFSKTEFGVTHYAGQVMYEIQDWLEKNKDPLQQDLELCF
KDSSDNVVTKLFNDPNIASRAKKGANFITVAAQYKEQLASLMATLETTNP
HFVRCIIPNNKQLPAKLEDKVVLDQLRCNGVLEGIRITRKGFPNRIIYAD
FVKRYRDAEDSQKATDADPEQYRFGITKIFFRAGQ
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 chain3mnq Chain A Residue 900 [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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PDB3mnq Structural basis of resveratrol regulation of myosin activity.
Resolution2.2 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)		N127 P128 F129 S181 G182 G184 K185 T186 E187 N233 S236 S237 G457
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) S181 G182 T186 N233 S236 S237 G457 E459
Enzyme Commision number 3.6.4.1: Transferred entry: 5.6.1.8.
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:3mnq, PDBe:3mnq, PDBj:3mnq
PDBsum3mnq
PubMed
UniProtP08799|MYS2_DICDI Myosin-2 heavy chain (Gene Name=mhcA)

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