Structure of PDB 5e7p Chain B Binding Site BS01

Receptor Information
>5e7p Chain B (length=704) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLSHLRLTARLNTSALDSRRGVVRLHPEVLAALGIREWDAVALTGTRTTA
AVAGVAGPGVPAGTALLDDVTLSNAGVRENAAVLVSPVTVYGARSVTVSG
SRLATQSISPATLRMALLGKVMTVGDTVSLLPRDSAATSALASSVGITWT
SELLTVTAVDPPGTVSVQPNSVVSWGPPTGRHTVSPQRSEQPVSFDDVKV
THPQAVKLDEWLRLSLDEPELLKTLGATPHLGVLVSGPAGVGKATMVRAV
CASRRVVELDGPEVGALQVDERLRSVTSAVAAVTESGGVLFIADVDALLP
AGNEMRPPEPVATLILAELRKAVATPGVAFIATSAVPENVDARLRAPEVC
DRELGLSLPDATARRSLLEMLLRGVPSEDLDLGDIADHTPGFVVADLAAV
VREGALRAAARASSSDDDPVLRHADLEGALTVIRPLSRSASEEVSVGSVT
LDDVGDMVETKRALTEAVLWPLQHPDTFSRLGIDPPRGVLLYGPPGCGKT
FVVRALASSGRLSVHAVKGSELMDKWVGSSEKAVRELFARARDSAPSLVF
LDEIDALAPRGVTDKVVASLLTELDGIEPLRDVVVLGATNRPDLIDPALL
RPGRLERLVFVEPPDAAARRDILRTAGKSIPLADDVDLDSLADDLDGYSA
ADCVALLRESAMTAMRRSIDAADVTAADVAKARETVRPSLDPAQVESLRE
FAEK
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 B Residue 901 [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)		V226 G273 V274 G275 K276 A277 T278 L404 V427 A428
Binding residue
(residue number reindexed from 1)		V193 G240 V241 G242 K243 A244 T245 L371 V394 A395
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
View graph for
Biological Process
External links
PDB RCSB:5e7p, PDBe:5e7p, PDBj:5e7p
PDBsum5e7p
PubMed26953339
UniProtA0QQS4

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