Structure of PDB 5djh Chain A Binding Site BS03

Receptor Information
>5djh 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]
HHHHHDDLTDAELAADLAADAGKLLLQVRAEIGFDQPWTLGEAGDRQANS
LLLRRLQAERPGDAVLSEEAHDDLARLKSDRVWIIDPLDGTREFSTPGRD
DWAVHIALWRRSPEITDAAVALPARGNVVYRTDTVTSVPGTLRIAVSATR
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 chain5djh 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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PDB5djh Crystal Structures of Mycobacterium tuberculosis CysQ, with Substrate and Products Bound.
Resolution1.451 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)		D89 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5djh, PDBe:5djh, PDBj:5djh
PDBsum5djh
PubMed26512869
UniProtP9WKJ1|CYSQ_MYCTU 3'-phosphoadenosine 5'-phosphate phosphatase (Gene Name=cysQ)

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