Structure of PDB 2vor Chain A Binding Site BS01

Receptor Information
>2vor Chain A (length=442) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEIASLLQVEHLLDQRPSLTRISALMDLLGSPQRSYPSIHIAGTNGKTSV
ARMVDALVTALHRRTGRTTSPHLQSPVERISIDGKPISPAQYVATYREIE
PLVALIDQQSQASPAMSKFEVLTAMAFAAFADAPVDVAVVEVGMGGRWDA
TNVINAPVAVITPISIDHVDYLGADIAGIAGEKAGIITRAPSPDTVAVIG
RQVPKVMEVLLAESVRADASVAREDSEFAVLRRQIAVGGQVLQLQGLGGV
YSDIYLPLHGEHQAHNAVLALASVEAFFGAQLDGDAVRAGFAAVTSPGRL
ERMRSAPTVFIDAAHNPAGASALAQTLAHEFDFRFLVGVLSVLGDKDVDG
ILAALEPVFDSVVVTHNGSPRALDVEALALAAGERFGPDRVRTAENLRDA
IDVATSLVDDAAADPDVRTGIVITGSVVTAGAARTLFGRDPQ
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain2vor 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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PDB2vor Structures of Mycobacterium Tuberculosisfolylpolyglutamate Synthase Complexed with Adp and Amppcp.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T74 N75 G76 K77 T78 S79 P101 H299 N303 R340 D353 H356 G360 A363
Binding residue
(residue number reindexed from 1)		T44 N45 G46 K47 T48 S49 P71 H262 N266 R299 D312 H315 G319 A322
Annotation score3
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:2vor, PDBe:2vor, PDBj:2vor
PDBsum2vor
PubMed18566510
UniProtO53174

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