Structure of PDB 4zok Chain B Binding Site BS03

Receptor Information

>4zok Chain B (length=340) Species: 419947 (Mycobacterium tuberculosis H37Ra)

PSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAP
TADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGDGVTVNLSTMAAIV
VAAAGVPVVKHGNRAASSLSGGADTLEALGVRIDLGPDLVARSLAEVGIG
FCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFAD
LAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFD
PAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIV
AHAGLEWLPAWEEGLRRASAAIDTGAAEQLLARWVRFGRQ

Ligand information

• Ligand ID: PRP
• InChI: InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1
• InChIKey: PQGCEDQWHSBAJP-TXICZTDVSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@H]([C@H]([C@H](O1)O[P@@](=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O
  CACTVS 3.341: O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)O[P](O)(=O)O[P](O)(O)=O
  ACDLabs 10.04: O=P(OC1OC(C(O)C1O)COP(=O)(O)O)(O)OP(=O)(O)O
  CACTVS 3.341: O[C@H]1[C@@H](O)[C@H](O[C@@H]1CO[P](O)(O)=O)O[P@](O)(=O)O[P](O)(O)=O
• Formula: C5 H13 O14 P3
• Name: 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose;
  ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID;
  1-O-pyrophosphono-5-O-phosphono-alpha-D-ribose;
  1-O-pyrophosphono-5-O-phosphono-D-ribose;
  1-O-pyrophosphono-5-O-phosphono-ribose
• DrugBank: DB01632
• ZINC: ZINC000008215630
• PDB chain: 4zok Chain B Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zok Inhibitor bound in the active site of Mycobacterium tuberculosis anthranilate phosphoribosyltransferase (AnPRT; trpD).
• Resolution: 2.34 Å
• Binding residue (original residue number in PDB): G107 G110 N117 S119 T120 A141 S142 S143
• Binding residue (residue number reindexed from 1): G83 G86 N92 S94 T95 A116 S117 S118
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): V106
• Catalytic site (residue number reindexed from 1): V82
• Enzyme Commision number: 2.4.2.18: anthranilate phosphoribosyltransferase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0004048 anthranilate phosphoribosyltransferase activity
• GO:0016757 glycosyltransferase activity
• GO:0016763 pentosyltransferase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0000162 tryptophan biosynthetic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:4zok, PDBe:4zok, PDBj:4zok
• PDBsum: 4zok
• UniProt: A5U4M0|TRPD_MYCTA Anthranilate phosphoribosyltransferase (Gene Name=trpD)