Structure of PDB 5dji Chain A Binding Site BS03

Receptor Information
>5dji Chain A (length=252) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHSDDLTDAELAADLAADAGKLLLQVRAEIGFDQPWTLGEAGDRQAN
SLLLRRLQAERPGDAVLSEEAHDDLARLKSDRVWIIDPLDGTREFSTPGR
DDWAVHIALWRRSSEITDAAVALPARGNVVYRTDTVTSPGTLRIAVSATR
PPAVLHRIRQTLAIQPVSIGSAGAKAMAVIDGYVDAYLHAGGQWEWDSAA
PAGVMLAAGMHASRLDGSPLRYNQLDPYLPDLLMCRAEVAPILLGAIADA
WR
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain5dji Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5dji Crystal Structures of Mycobacterium tuberculosis CysQ, with Substrate and Products Bound.
Resolution1.659 Å
Binding residue
(original residue number in PDB)		D94 S162 R165 G185 S186 K190 H204 G206 G207 Q208 D212
Binding residue
(residue number reindexed from 1)		D90 S147 R150 G170 S171 K175 H189 G191 G192 Q193 D197
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.3.11: fructose-bisphosphatase.
3.1.3.25: inositol-phosphate phosphatase.
3.1.3.7: 3'(2'),5'-bisphosphate nucleotidase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005515 protein binding
GO:0008441 3'(2'),5'-bisphosphate nucleotidase activity
GO:0008934 inositol monophosphate 1-phosphatase activity
GO:0016787 hydrolase activity
GO:0030145 manganese ion binding
GO:0042132 fructose 1,6-bisphosphate 1-phosphatase activity
GO:0046872 metal ion binding
GO:0050897 cobalt ion binding
GO:0052832 inositol monophosphate 3-phosphatase activity
GO:0052833 inositol monophosphate 4-phosphatase activity
GO:0052834 inositol monophosphate phosphatase activity
Biological Process
GO:0000103 sulfate assimilation
GO:0050427 3'-phosphoadenosine 5'-phosphosulfate metabolic process
Cellular Component
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5dji, PDBe:5dji, PDBj:5dji
PDBsum5dji
PubMed26512869
UniProtP9WKJ1|CYSQ_MYCTU 3'-phosphoadenosine 5'-phosphate phosphatase (Gene Name=cysQ)

[Back to BioLiP]