Structure of PDB 2xo8 Chain A Binding Site BS01

Receptor Information
>2xo8 Chain A (length=776) Species: 44689 (Dictyostelium discoideum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPIHDRTSDYHKYLKVKQGDSDLFKLTVSDKRYIWYNPDPKERDSYECGE
IVSETSDSFTFKTVDGQDRQVKKDDANQRNPIKFDGVEDMSELSYLNEPA
VFHNLRVRYNQDLIYTYSGLFLVAVNPFKIIPIYTQEMVDIFKGRRRNEV
APHIFAISDVAYRSMLDDRQNQSLLITGESGAGKTENTKKVIQYLASVAG
RNQANGSGVLEQQILQANPILEAFGNAKTTRNNNSSRFGKFIEIQFNSAG
FISGASIQSYLLEKSRVVFQSETERNYHIFYQLLAGATAEEKKALHLAGP
ESFNYLNQSGCVDIKGVSDSEEFKITRQAMDIVGFSQEEQMSIFKIIAGI
LHLGNIKFEKGAGEGAVLKDKTALNAASTVFGVNPSVLEKALMEPRILAG
RDLVAQHLNVEKSSSSRDALVKALYGRLFLWLVIKINNVLCQERKAYFIG
VLDISGFEIFKVNSFEQLCINYTNEKLQQFFNHHMFKLEQEEYLKEKINW
TFIDFGLDSQATIDLIDGRQPPGILALLDEQSVFPNATDNTLITKLHSHF
SKKNAKYEEPRFSKTEFGVTHYAGQVMYEIQDWLEKNKDPLQQDLELCFK
DSSDNVVTKLFNDPNIASRAKKGANFITVAAQYKEQLASLMATLETTNPH
FVRCIIPNNKQLPAKLEDKVVLDQLRCNGVLEGIRITRKGFPNRIIYADF
VKRYYLLAPNVPRDAEDSQKATDAVLKHLNIDPEQYRFGITKIFFRAGQL
ARIEEAREQRLESNEPPMDFDDDIPF
Ligand information
Ligand IDH70
InChIInChI=1S/C10H4Br3Cl2NO/c11-6-7(12)10(13)16-8(6)4-1-3(14)2-5(15)9(4)17/h1-2,16-17H
InChIKeyKMUJMUQZYHMNDR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Brc2c(c1cc(Cl)cc(Cl)c1O)nc(Br)c2Br
OpenEye OEToolkits 1.6.1c1c(cc(c(c1c2c(c(c([nH]2)Br)Br)Br)O)Cl)Cl
CACTVS 3.352Oc1c(Cl)cc(Cl)cc1c2[nH]c(Br)c(Br)c2Br
FormulaC10 H4 Br3 Cl2 N O
Name2,4-DICHLORO-6-(3,4,5-TRIBROMO-1H-PYRROL-2-YL)PHENOL;
TRIBROMODICHLOROPSEUDILIN
ChEMBLCHEMBL1738810
DrugBank
ZINCZINC000066156754
PDB chain2xo8 Chain A Residue 1778 [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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PDB2xo8 Inhibition of Myosin ATPase Activity by Halogenated Pseudilins: A Structure-Activity Study.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		K265 A424 G427 R428 L431 D590
Binding residue
(residue number reindexed from 1)		K264 A423 G426 R427 L430 D589
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.33,IC50=47.2uM
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 N232 S235 S236 G456 E458
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

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Molecular Function
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Cellular Component
External links
PDB RCSB:2xo8, PDBe:2xo8, PDBj:2xo8
PDBsum2xo8
PubMed21534527
UniProtP08799|MYS2_DICDI Myosin-2 heavy chain (Gene Name=mhcA)

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