Structure of PDB 4ae3 Chain A Binding Site BS04

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 ID27X
InChIInChI=1S/C13H12N4O3/c1-17-11-7(15)4-6(14)10-9(11)5(12(17)18)3-8(16-10)13(19)20-2/h3-4H,14-15H2,1-2H3
InChIKeyLBJXTHMUZLBEBR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)c1cc2C(=O)N(C)c3c(N)cc(N)c(n1)c23
OpenEye OEToolkits 1.9.2CN1c2c(cc(c3c2c(cc(n3)C(=O)OC)C1=O)N)N
ACDLabs 12.01O=C(OC)c2nc1c(cc(N)c3c1c(c2)C(=O)N3C)N
FormulaC13 H12 N4 O3
NameAMMOSAMIDE 272
ChEMBL
DrugBank
ZINCZINC000095921277
PDB chain4ae3 Chain A Residue 1753 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ae3 Structural Basis for Ammosamide Mediated Myosin Motor Activity Inhibition
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D515 Q521 P522 P523 G524 N555
Binding residue
(residue number reindexed from 1)		D509 Q515 P516 P517 G518 N549
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

View graph for
Molecular Function
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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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