Structure of PDB 1nr5 Chain B Binding Site BS03

Receptor Information

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

PTKISILGRESIIADFGLWRNYVAKDLISDCSSTTYVLVTDTNIGSIYTP
SFEEAFRKRAAEITPSPRLLIYNRPPGEVSKSRQTKADIEDWMLSQNPPC
GRDTVVIALGGGVIGDLTGFVASTYMRGVRYVQVPTTLLAMVDSSIGGKT
AIDTPLGKNLIGAIWQPTKIYIDLEFLETLPVREFINGMAEVIKTAAISS
EEEFTALEENAETILKAVRREVTPGEHRFEGTEEILKARILASARHKAYV
VSADEREGGLRNLLNWGHSIGHAIEAILTPQILHGECVAIGMVKEAELAR
HLGILKGVAVSRIVKCLAAYGLPTSLKDARIRKLTAGKHCSVDQLMFNMA
LDKKNDGPKKKIVLLSAIGTPYETRASVVANEDIRVVLAP

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 B Residue 1501

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 K197 K250 R264 L267 N268 H271 H275 H287 K356
• Binding residue (residue number reindexed from 1): D143 K149 N159 E191 K194 K247 R261 L264 N265 H268 H272 H284 K353
• 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): R127 K149 E191 K247 E257 R261 N265 H268 H272 H284
• 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)