Structure of PDB 4p4l Chain B Binding Site BS01

Receptor Information

>4p4l Chain B (length=257) Species: 1773 (Mycobacterium tuberculosis)

PKKAGVLGSPIAHSRSPQLHLAAYRALGLHDWTYERIECGAAELPVVVGG
FGPEWVGVSVTMPGKFAALRFADERTARADLVGSANTLVRTPHGWRADNT
DIDGVAGALGAAGHALVLGSGGTAPAAVVGLAELGVTDITVVARNSDKAA
RLVDLGTRVGVATRFCAFDAVAAAEVLVSTIPAEVAAGYAGTLAAIPVLL
DAIYDPWPTPLAAAVGSAGGRVISGLQMLLHQAFAQVEQFTGLPAPREAM
TCALAAL

Ligand information

• Ligand ID: SKM
• InChI: InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1
• InChIKey: JXOHGGNKMLTUBP-HSUXUTPPSA-N
• SMILES:
  CACTVS 3.341: O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O
  OpenEye OEToolkits 1.5.0: C1C(C(C(C=C1C(=O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O
  CACTVS 3.341: O[CH]1CC(=C[CH](O)[CH]1O)C(O)=O
  ACDLabs 10.04: O=C(O)C1=CC(O)C(O)C(O)C1
• Formula: C7 H10 O5
• Name: (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID;
  SHIKIMATE
• ChEMBL: CHEMBL290345
• ZINC: ZINC000003860720
• PDB chain: 4p4l Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4p4l Structure of Mycobacterium tuberculosis Shikimate Dehydrogenase
• Resolution: 2.009 Å
• Binding residue (original residue number in PDB): S18 S20 T65 K69 N90 D105 L240 Q243
• Binding residue (residue number reindexed from 1): S14 S16 T61 K65 N86 D101 L229 Q232
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 1.1.1.25: shikimate dehydrogenase (NADP(+)).

Gene Ontology

Molecular Function

• GO:0004764 shikimate 3-dehydrogenase (NADP+) activity
• GO:0050661 NADP binding

Biological Process

• GO:0009423 chorismate biosynthetic process
• GO:0019632 shikimate metabolic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:4p4l, PDBe:4p4l, PDBj:4p4l
• PDBsum: 4p4l
• UniProt: I6Y120