Structure of PDB 2xel Chain A Binding Site BS03

Receptor Information
>2xel 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]
NPIHDRTSDYHKYLKVKQGDSDLFKLTVSDKRYIWYNPDPKERDSYECGE
IVSETSDSFTFKTVDGQDRQVKKDDANQRNPIKFDGVEDMSELSYLNEPA
VFHNLRVRYNQDLIYTYSGLFLVAVNPFKRIPIYTQEMVDIFKGRRRNEV
APHIFAISDVAYRSMLDDRQNQSLLITGESGAGKTENTKKVIQYLASVAG
RNQANGSGVLEQQILQANPILEAFGNAKTTRNNNSSRFGKFIEIQFNSAG
FISGASIQSYLLEKSRVVFQSETERNYHIFYQLLAGATAEEKKALHLAGP
ESFNYLNQSGCVDIKGVSDSEEFKITRQAMDIVGFSQEEQMSIFKIIAGI
LHLGNIKFEKGAGEGAVLKDKTALNAASTVFGVNPSVLEKALMEPRILAG
RDLVAQHLNVEKSSSSRDALVKALYGRLFLWLVKKINNVLCQERKAYFIG
VLDISGFEIFKVNSFEQLCINYTNEKLQQFFNHHMFKLEQEEYLKEKINW
TFIDFGLDSQATIDLIDGRQPPGILALLDEQSVFPNATDNTLITKLHSHF
SKKNAKYEEPRFSKTEFGVTHYAGQVMYEIQDWLEKNKDPLQQDLELCFK
DSSDNVVTKLFNDPNIASRAKKGANFITVAAQYKEQLASLMATLETTNPH
FVRCIIPNNKQLPAKLEDKVVLDQLRCNGVLEGIRITRKGFPNRIIYADF
VKRYYLLAPNVPRDAEDSQKATDAVLKHLNIDPEQYRFGITKIFFRAGQL
ARIEEAREQRLESNEPPMDFDDDIPF
Ligand information
Ligand IDIA2
InChIInChI=1S/C10H4Cl5NO/c11-3-1-4(9(17)5(12)2-3)8-6(13)7(14)10(15)16-8/h1-2,16-17H
InChIKeyFBRLLYYPGGXCKT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Oc1c(Cl)cc(Cl)cc1c2[nH]c(Cl)c(Cl)c2Cl
ACDLabs 10.04Clc2c(c1cc(Cl)cc(Cl)c1O)nc(Cl)c2Cl
OpenEye OEToolkits 1.6.1c1c(cc(c(c1c2c(c(c([nH]2)Cl)Cl)Cl)O)Cl)Cl
FormulaC10 H4 Cl5 N O
Name2,4-DICHLORO-6-(3,4,5-TRICHLORO-1H-PYRROL-2YL)PHENOL
ChEMBLCHEMBL1738815
DrugBank
ZINCZINC000013450441
PDB chain2xel Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xel Mechanism and Specificity of Pentachloropseudilin-Mediated Inhibition of Myosin Motor Activity.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R428 L431 D590 N616 I617 S619 R620
Binding residue
(residue number reindexed from 1)		R427 L430 D589 N615 I616 S618 R619
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.90,IC50=126.6uM
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:2xel, PDBe:2xel, PDBj:2xel
PDBsum2xel
PubMed21680745
UniProtP08799|MYS2_DICDI Myosin-2 heavy chain (Gene Name=mhcA)

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