Structure of PDB 5djg Chain A Binding Site BS03

Receptor Information
>5djg Chain A (length=254) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHDDLTDAELAADLAADAGKLLLQVRAEIGFDQPWTLGEAGDRQANS
LLLRRLQAERPGDAVLSEEAHDDLARLKSDRVWIIDPLDGTREFSTPGRD
DWAVHIALWRRSPEITDAAVALPARGNVVYRTDTVTSAGVPGTLRIAVSA
TRPPAVLHRIRQTLAIQPVSIGSAGAKAMAVIDGYVDAYLHAGGQWEWDS
AAPAGVMLAAGMHASRLDGSPLRYNQLDPYLPDLLMCRAEVAPILLGAIA
DAWR
Ligand information
Ligand IDA3P
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKeyWHTCPDAXWFLDIH-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]3O
ACDLabs 10.04O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC10 H15 N5 O10 P2
NameADENOSINE-3'-5'-DIPHOSPHATE
ChEMBLCHEMBL574817
DrugBankDB01812
ZINCZINC000004228234
PDB chain5djg 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

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PDB5djg Crystal Structures of Mycobacterium tuberculosis CysQ, with Substrate and Products Bound.
Resolution1.951 Å
Binding residue
(original residue number in PDB)		E73 D91 D94 G95 S162 R165 G185 S186 K190 H204 G206 G207 Q208 D212
Binding residue
(residue number reindexed from 1)		E68 D86 D89 G90 S149 R152 G172 S173 K177 H191 G193 G194 Q195 D199
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5djg, PDBe:5djg, PDBj:5djg
PDBsum5djg
PubMed26512869
UniProtP9WKJ1|CYSQ_MYCTU 3'-phosphoadenosine 5'-phosphate phosphatase (Gene Name=cysQ)

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