Structure of PDB 6due Chain A Binding Site BS01

Receptor Information
>6due Chain A (length=737) Species: 507601 (Toxoplasma gondii GT1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YKGFQIWTDLAPSVKEEPDLMFAKCIVQAGTDKGNLTCVQIDPPGFDEPF
EVPQANAWNVNSLIDPMTYGDIGMLPHTNIPCVLDFLKVRFMKNQIYTTA
DPLVVAINPFRDLGNTTLDWIVRYRDTFDLSKLAPHVFYTARRALDNLHA
VNKSQTIIVSGESGAGKTEATKQIMRYFAAAKTGSMDLRIQNAIMAANPV
LEAFGNAKTIRNNNSSRFGRFMQLDVGREGGIKFGSVVAFLLEKSRVLTQ
DEQERSYHIFYQMCKGADAAMKERFHILPLSEYKYINPLCLDAPGIDDVA
EFHEVCESFRSMNLTEDEVASVWSIVSGVLLLGNVEVTATKDGGIDDAAA
IEGKNLEVFKKACGLLFLDAERIREELTVKVSYAGNQEIRGRWKQEDGDM
LKSSLAKAMYDKLFMWIIAVLNRSIKPPGGFKIFMGMLDIFGFEVFKNNS
LEQFFINITNEMLQKNFVDIVFDRESKLYRDEGVSSKELIFTSNAEVIKI
LTAKNNSVLAALEDQCLAPGGSDEKFLSTCKNALKGTTKFKPAKVSPNIN
FLISHTVGDIQYNAEGFLFKNKDVLRAEIMEIVQQSKNPVVAQLFAGIVG
QLIGSQFLSQLQSLMELINSTEPHFIRCIKPNDTKKPLDWVPSKMLIQLH
ALSVLEALQLRQLGYSYRRPFKEFLFQFKFIDLSASENPNLDPKEAALRL
LKSSKLPSEEYQLGKTMVFLKQTGAKELTQIQRECLS
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/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)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain6due Chain A Residue 801 [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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PDB6due Structural and mechanistic insights into the function of the unconventional class XIV myosin MyoA fromToxoplasma gondii.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		N140 P141 R143 S195 G196 A197 G198 K199 T200 E201 N244
Binding residue
(residue number reindexed from 1)		N108 P109 R111 S163 G164 A165 G166 K167 T168 E169 N212
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000146 microfilament motor activity
GO:0003774 cytoskeletal motor activity
GO:0003779 actin binding
GO:0005524 ATP binding
GO:0046872 metal ion binding
GO:0051015 actin filament binding
Biological Process
GO:0007015 actin filament organization
GO:0030050 vesicle transport along actin filament
Cellular Component
GO:0005737 cytoplasm
GO:0015629 actin cytoskeleton
GO:0016459 myosin complex
GO:0031982 vesicle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6due, PDBe:6due, PDBj:6due
PDBsum6due
PubMed30348763
UniProtS7W634

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