Structure of PDB 1nr5 Chain A Binding Site BS03

Receptor Information

>1nr5 Chain A (length=390) Species: 162425 (Aspergillus nidulans)

NPTKISILGRESIIADFGLWRNYVAKDLISDCSSTTYVLVTDTNIGSIYT
PSFEEAFRKRAAEITPSPRLLIYNRPPGEVSKSRQTKADIEDWMLSQNPP
CGRDTVVIALGGGVIGDLTGFVASTYMRGVRYVQVPTTLLAMVDSSIGGK
TAIDTPLGKNLIGAIWQPTKIYIDLEFLETLPVREFINGMAEVIKTAAIS
SEEEFTALEENAETILKAVRREVTPGEHRFEGTEEILKARILASARHKAY
VVSADEREGGLRNLLNWGHSIGHAIEAILTPQILHGECVAIGMVKEAELA
RHLGILKGVAVSRIVKCLAAYGLPTSLKDARIRKLTAGKHCSVDQLMFNM
ALDKKNDGPKKKIVLLSAIGTPYETRASVVANEDIRVVLA

Ligand information

• Ligand ID: CRB
• InChI: InChI=1S/C8H15O8P/c9-5-2-8(13,7(11)12)1-4(6(5)10)3-17(14,15)16/h4-6,9-10,13H,1-3H2,(H,11,12)(H2,14,15,16)/t4-,5-,6-,8+/m1/s1
• InChIKey: BKLICLLAHMTUPK-UNGCPHIMSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1C(C(C(CC1(C(=O)O)O)O)O)CP(=O)(O)O
  OpenEye OEToolkits 1.5.0: C1[C@@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)CP(=O)(O)O
  ACDLabs 10.04: O=C(O)C1(O)CC(O)C(O)C(CP(=O)(O)O)C1
  CACTVS 3.341: O[CH]1C[C](O)(C[CH](C[P](O)(O)=O)[CH]1O)C(O)=O
  CACTVS 3.341: O[C@@H]1C[C@@](O)(C[C@H](C[P](O)(O)=O)[C@H]1O)C(O)=O
• Formula: C8 H15 O8 P
• Name: [1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(PHOSPHONOMETHYL)-1,3,4-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID;
  CARBAPHOSPHONATE
• DrugBank: DB02592
• PDB chain: 1nr5 Chain A Residue 1500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1nr5 Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): D146 K152 N162 E194 K250 R264 L267 N268 H271 H275 H287 K356
• Binding residue (residue number reindexed from 1): D144 K150 N160 E192 K248 R262 L265 N266 H269 H273 H285 K354
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): R130 K152 E194 K250 E260 R264 N268 H271 H275 H287
• Catalytic site (residue number reindexed from 1): R128 K150 E192 K248 E258 R262 N266 H269 H273 H285
• Enzyme Commision number: 1.1.1.25: shikimate dehydrogenase (NADP(+)).
  2.5.1.19: 3-phosphoshikimate 1-carboxyvinyltransferase.
  2.7.1.71: shikimate kinase.
  4.2.1.10: 3-dehydroquinate dehydratase.
  4.2.3.4: 3-dehydroquinate synthase.

Gene Ontology

Molecular Function

• GO:0003856 3-dehydroquinate synthase activity
• GO:0016838 carbon-oxygen lyase activity, acting on phosphates

Biological Process

• GO:0009073 aromatic amino acid family biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:1nr5, PDBe:1nr5, PDBj:1nr5
• PDBsum: 1nr5
• PubMed: 12614613
• UniProt: P07547|ARO1_EMENI Pentafunctional AROM polypeptide (Gene Name=aromA)