Structure of PDB 3myk Chain X Binding Site BS03

Receptor Information
>3myk Chain X (length=706) 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
RNSGVLEQQILQANPILEAFGNAKTTRNNNASRFGKFIEIQFNSAGFISG
ASIQSYLLEKSRVVFQSETERNYHIFYQLLAGATAEEKKALHLAGPESFN
YLNQSGCVDIKGVSDSEEFKITRQAMDIVGFSQEEQMSIFKIIAGILHLG
NIKFEKGAGEGAVLKDKTALNAASTVFGVNPSVLEKALMEPRILAGRDLV
AQHLNVEKSSSSRDALVKALYGRLFLWLVKKINNVLCQERKAYFIGVLDI
SGFEIFKVNSFEQLCINYTNEKLQQFFNHHMFKLEQEEYLKEKINWTFID
FGLDSQATIDLIDGRQPPGILALLDEQSVFPNATDNTLITKLHSHFSKKN
AKYEEPRFSKTEFGVTHYAGQVMYEIQDWLEKNKDPLQQDLELCFKDSSD
NVVTKLFNDPNIASRAKKGANFITVAAQYKEQLASLMATLETTNPHFVRC
IIPNNKQLPAKLEDKVVLDQLRCNGVLEGIRITRKGFPNRIIQYRFGITK
IFFRAG
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain3myk Chain X Residue 999 [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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PDB3myk Insights into the importance of hydrogen bonding in the gamma-phosphate binding pocket of myosin: structural and functional studies of serine 236
Resolution1.84 Å
Binding residue
(original residue number in PDB)		N127 P128 F129 K130 S181 G182 G184 K185 T186 E187 N233 A236 S237 G457
Binding residue
(residue number reindexed from 1)		N126 P127 F128 K129 S180 G181 G183 K184 T185 E186 N228 A231 S232 G452
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S181 T186 A236 S237
Catalytic site (residue number reindexed from 1) S180 T185 A231 S232
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:3myk, PDBe:3myk, PDBj:3myk
PDBsum3myk
PubMed20459085
UniProtP08799|MYS2_DICDI Myosin-2 heavy chain (Gene Name=mhcA)

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