Structure of PDB 5dji Chain A Binding Site BS04

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 IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain5dji Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dji Crystal Structures of Mycobacterium tuberculosis CysQ, with Substrate and Products Bound.
Resolution1.659 Å
Binding residue
(original residue number in PDB)		E73 D91 L93 D94 G95 T96
Binding residue
(residue number reindexed from 1)		E69 D87 L89 D90 G91 T92
Annotation score1
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

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

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