Structure of PDB 4cbx Chain A Binding Site BS01

Receptor Information
>4cbx Chain A (length=358) Species: 5821 (Plasmodium berghei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIALVVDNGSGMVKSGLAGDDAPKCVFPSIIGIPKECYVGDEAQNKRGIL
TLKYPIEHGIVTNWDDMEKIWRHTFFNELRVSPEEHPVLLTEAPLNPKTN
REKMTQIMFESFDVPAMYVSIQAILSLYASGRTTGIVLDSGDGVTHTVPI
YEGYVLPHAINRTDMAGRDLTYYMMKLFTERGYTFTTTAEREIVRDIKEK
LCYIALDYDEELKKSEERTEEVEEMYELPDGNLITVGSERFRCPEALFNP
SLIGRECPGLHITAYQSIMKCDIDIRKELYNNIVLSGGTTMYNYIGERLT
NEMTSLAPPSMKIKVIAPPERKYSVWIGGSILSSLSTFQKMWITKEEYDE
SGPSIVHR
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain4cbx Chain A Residue 1374 [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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PDB4cbx Structural Differences Explain Diverse Functions of Plasmodium Actins.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G13 S14 G15 K18 G156 D157 G158 V159 G182 K213 E214 G302 G303 M306 Y307
Binding residue
(residue number reindexed from 1)		G9 S10 G11 K14 G141 D142 G143 V144 G167 K198 E199 G287 G288 M291 Y292
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0035891 exit from host cell
GO:0044129 positive regulation of development of symbiont in host
GO:0044782 cilium organization
GO:0048232 male gamete generation
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4cbx, PDBe:4cbx, PDBj:4cbx
PDBsum4cbx
PubMed24743229
UniProtQ4YU79|ACT2_PLABA Actin-2 (Gene Name=ACT2)

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