Structure of PDB 4ae3 Chain A Binding Site BS01

Receptor Information
>4ae3 Chain A (length=743) Species: 352472 (Dictyostelium discoideum AX4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPIHDRTSDYHKYLKVKQGDSDLFKLTVSDKRYIWYNPDPKERDSYECGE
IVSETSDSFTFKTVDGQDRQVKKDDANQRNPIKFDGVEDMSELSYLNEPA
VFHNLRVRYNQDLIYTYSGLFLVAVNPFKRIPIYTQEMVDIFKGRRRNEV
APHIFAISDVAYRSMLDDRQNQSLLITGESGAGKTENTKKVIQYLASVAG
RSGVLEQQILQANPILEAFGNAKTTRNNNSSRFGKFIEIQFNSAGFISGA
SIQSYLLEKSRVVFQSETERNYHIFYQLLAGATAEEKKALHLAGPESFNY
LNQSGCVDIKGVSDSEEFKITRQAMDIVGFSQEEQMSIFKIIAGILHLGN
IKFEKGAGEGAVLKDKTALNAASTVFGVNPSVLEKALMEPRILAGRDLVA
QHLNVEKSSSSRDALVKALYGRLFLWLVKKINNVLCQERKAYFIGVLDIS
GFEIFKVNSFEQLCINYTNEKLQQFFNHHMFKLEQEEYLKEKINWTFIDF
GLDSQATIDLIDGRQPPGILALLDEQSVFPNATDNTLITKLHSHFSKKNA
KYEEPRFSKTEFGVTHYAGQVMYEIQDWLEKNKDPLQQDLELCFKDSSDN
VVTKLFNDPNIASRAKKGANFITVAAQYKEQLASLMATLETTNPHFVRCI
IPNNKQLPAKLEDKVVLDQLRCNGVLEGIRITRKGFPNRIIYADFVKRYY
LLAPNVPRDAEDSQKATDAVLKHLNIDPEQYRFGITKIFFRAG
Ligand information
Ligand IDAOV
InChIInChI=1S/C10H15N5O10P2.3H2O.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);3*1H2;;/q;;;;;+4/p-4/t4-,6-,7-,10-;;;;;/m1...../s1
InChIKeySWCHWRVRYDCWAN-AZGWGOJFSA-J
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1nc(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)O)N
OpenEye OEToolkits 1.6.1c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O[V](=O)(O)(O)O)O)O)N
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[CH](O)[CH]3O
CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[V](O)(O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H17 N5 O14 P2 V
NameADP ORTHOVANADATE
ChEMBL
DrugBank
ZINC
PDB chain4ae3 Chain A Residue 1750 [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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PDB4ae3 Structural Basis for Ammosamide Mediated Myosin Motor Activity Inhibition
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N127 P128 F129 K130 R131 S181 G182 G184 K185 T186 E187 N233 S236 S237 G457
Binding residue
(residue number reindexed from 1)		N126 P127 F128 K129 R130 S180 G181 G183 K184 T185 E186 N227 S230 S231 G451
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 N227 S230 S231 G451 E453
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

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Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4ae3, PDBe:4ae3, PDBj:4ae3
PDBsum4ae3
PubMed
UniProtP08799|MYS2_DICDI Myosin-2 heavy chain (Gene Name=mhcA)

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