Structure of PDB 1mmg Chain A Binding Site BS02

Receptor Information

>1mmg Chain A (length=741) Species: 44689 (Dictyostelium discoideum)

NPIHDRTSDYHKYLKVKQGDSDLFKLTVSDKRYIWYNPDPKERDSYECGE
IVSETSDSFTFKTSDGQDRQVKKDDANQRNPIKFDGVEDMSELSYLNEPA
VFHNLRVRYNQDLIYTYSGLFLVAVNPFKRIPIYTQEMVDIFKGRRRNEV
APHIFAISDVAYRSMLDDRQNQSLLITGESGAGKTENTKKVIQYLASVAG
RNGVLEQQILQANPILEAFGNAKTTRNNNSSRFGKFIEIQFNNAGFISGA
SIQSYLLEKSRVVFQSTTERNYHIFYQLLAGATAEEKKALHLAGPESFNY
LNQSGCVDIKGVSDEDEFKITRQAMDIVGFSQEEQMSIFKIIAGILHLGN
IKFEKGAGEGAVLKDKTALNAASTVFGVNPSVLEKALMEPRILAGRDLVA
QHLNVEKSSSSRDALVKALYGRLFLWLVKKINNVLCSERKAYFIGVLDIS
GFEIFKVNSFEQLCINYTNEKLQQFFNHHMFKVEQEEYLKEKINLDSQAT
IDLIDGRQPPGILALLDEQSVFPNATDNTLITKLHSHFSKKNAKYEEPRF
SKTEFGVTHYAGQVMYEIQDWLEKNKDPLQQDLELCFKDSSDNVVTKLFN
DPNIASRAFLTVAAQYKEQLASLMATLETTNPHFVRCIIPNNKQLPAKLE
DKVVLDQLRCNGVLEAIRITRKGFPNRIIYADFVKRYYDLAPNVPRDAED
SQKATDAVLKHLNIDPEQFRFGITKIFFRAGQLARIEEARE

Ligand information

• Ligand ID: AGS
• InChI: InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
• InChIKey: NLTUCYMLOPLUHL-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
  ACDLabs 12.01: O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C10 H16 N5 O12 P3 S
• Name: PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
  ATP-GAMMA-S;
  ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
  ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
  ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
• ChEMBL: CHEMBL131890
• DrugBank: DB02930
• ZINC: ZINC000008295128
• PDB chain: 1mmg Chain A Residue 999

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1mmg X-ray structures of the MgADP, MgATPgammaS, and MgAMPPNP complexes of the Dictyostelium discoideum myosin motor domain.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): N127 P128 K130 S181 G182 A183 G184 K185 T186 E187 N233 S236 S237
• Binding residue (residue number reindexed from 1): N126 P127 K129 S180 G181 A182 G183 K184 T185 E186 N227 S230 S231
• Annotation score: 1

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 N227 S230 S231 G451 E453
• Enzyme Commision number: 3.6.1.32: 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

External links

• PDB: RCSB:1mmg, PDBe:1mmg, PDBj:1mmg
• PDBsum: 1mmg
• PubMed: 9305951
• UniProt: P08799|MYS2_DICDI Myosin-2 heavy chain (Gene Name=mhcA)