Structure of PDB 5e7p Chain A Binding Site BS02

Receptor Information
>5e7p Chain A (length=719) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPLSHLRLTARLNTSALDSRRGVVRLHPEVLAALGIREWDAVALTGTRTT
AAVAGVAGPGVPAGTALLDDVTLSNAGVRENAAVLVSPVTVYGARSVTVS
GSRLATQSISPATLRMALLGKVMTVGDTVSLLPRDSAATSALASSVGITW
TSELLTVTAVDPPGTVSVQPNSVVSWGTGTPEDPAPPPTGRHTVSPQRSE
QPVSFDDVKVTHPQAVKLDEWLRLSLDEPELLKTLGATPHLGVLVSGPAG
VGKATMVRAVCASRRVVELDGPEVGALQVDERLRSVTSAVAAVTESGGVL
FIADVDALLPAGNEMRPPEPVATLILAELRKAVATPGVAFIATSAVPENV
DARLRAPEVCDRELGLSLPDATARRSLLEMLLRGVPSEDLDLGDIADHTP
GFVVADLAAVVREGALRAAARASSSDDDPVLRHADLEGALTVIRPLSRSA
EVSVGSVTLDDVGDMVETKRALTEAVLWPLQHPDTFSRLGIDPPRGVLLY
GPPGCGKTFVVRALASSGRLSVHAVKGSELMDKWVGSSEKAVRELFARAR
DSAPSLVFLDEIDALAPRRGQNFDSGVTDKVVASLLTELDGIEPLRDVVV
LGATNRPDLIDPALLRPGRLERLVFVEPPDAAARRDILRTAGKSIPLADD
VDLDSLADDLDGYSAADCVALLRESAMTAMRRSIDAADVTAADVAKARET
VRPSLDPAQVESLREFAEK
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 chain5e7p Chain A Residue 902 [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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PDB5e7p Crystal Structure and Biochemical Characterization of a Mycobacterium smegmatis AAA-Type Nucleoside Triphosphatase Phosphohydrolase (Msm0858).
Resolution2.507 Å
Binding residue
(original residue number in PDB)		G488 P528 G529 C530 G531 K532 T533 F534 A690
Binding residue
(residue number reindexed from 1)		G463 P503 G504 C505 G506 K507 T508 F509 A665
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.6: vesicle-fusing ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0051301 cell division

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Molecular Function
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Biological Process
External links
PDB RCSB:5e7p, PDBe:5e7p, PDBj:5e7p
PDBsum5e7p
PubMed26953339
UniProtA0QQS4

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