Structure of PDB 2vos Chain A Binding Site BS01

Receptor Information
>2vos Chain A (length=448) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEIASLLQVEHLLDQRWRIDPSLTRISALMDLLGSPQRSYPSIHIAGTNG
KTSVARMVDALVTALHRRTGRTTSPHLQSPVERISIDGKPISPAQYVATY
REIEPLVALIDQQSQASPAMSKFEVLTAMAFAAFADAPVDVAVVEVGMGG
RWDATNVINAPVAVITPISIDHVDYLGADIAGIAGEKAGIITRAPSPDTV
AVIGRQVPKVMEVLLAESVRADASVAREDSEFAVLRRQIAVGGQVLQLQG
LGGVYSDIYLPLHGEHQAHNAVLALASVEAFFGAQLDGDAVRAGFAAVTS
PGRLERMRSAPTVFIDAAHNPAGASALAQTLAHEFDFRFLVGVLSVLGDK
DVDGILAALEPVFDSVVVTHNGSPRALDVEALALAAGERFGPDRVRTAEN
LRDAIDVATSLVDDAAADPDVAGRTGIVITGSVVTAGAARTLFGRDPQ
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 chain2vos Chain A Residue 1490 [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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PDB2vos Structures of Mycobacterium Tuberculosisfolylpolyglutamate Synthase Complexed with Adp and Amppcp.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T74 N75 G76 K77 T78 S79 H299 N303 R340 D353 A355 G360 A363
Binding residue
(residue number reindexed from 1)		T48 N49 G50 K51 T52 S53 H266 N270 R303 D316 A318 G323 A326
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.2.17: tetrahydrofolate synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0000287 magnesium ion binding
GO:0004326 tetrahydrofolylpolyglutamate synthase activity
GO:0005524 ATP binding
GO:0008841 dihydrofolate synthase activity
GO:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
GO:0043531 ADP binding
GO:0046872 metal ion binding
GO:0050897 cobalt ion binding
Biological Process
GO:0006761 dihydrofolate biosynthetic process
GO:0009058 biosynthetic process
GO:0009396 folic acid-containing compound biosynthetic process
GO:0046901 tetrahydrofolylpolyglutamate biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2vos, PDBe:2vos, PDBj:2vos
PDBsum2vos
PubMed18566510
UniProtO53174

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