Structure of PDB 1dqs Chain A Binding Site BS03

Receptor Information
>1dqs Chain A (length=381) Species: 162425 (Aspergillus nidulans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTKISILGRESIIADFGLWRNYVAKDLISDCSSTTYVLVTDTNIGSIYTP
SFEEAFRKRAAEITPSPRLLIYNRPPGEVSKSRQTKADIEDWMLSQNPPC
GRDTVVIALGGGVIGDLTGFVASTYMRGVRYVQVPTTLLAMVDSSIGGKT
AIDTPLGKNLIGAIWQPTKIYIDLEFLETLPVREFINGMAEVIKTAAISS
EEEFTALEENAETILKAVRRRFEGTEEILKARILASARHKAYVVSADERE
GGLRNLLNWGHSIGHAIEAILTPQILHGECVAIGMVKEAELARHLGILKG
VAVSRIVKCLAAYGLPTSLKDARIRKLTAGKHCSVDQLMFNMALDKKNDG
PKKKIVLLSAIGTPYETRASVVANEDIRVVL
Ligand information
Ligand IDCRB
InChIInChI=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
InChIKeyBKLICLLAHMTUPK-UNGCPHIMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(CC1(C(=O)O)O)O)O)CP(=O)(O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)CP(=O)(O)O
ACDLabs 10.04O=C(O)C1(O)CC(O)C(O)C(CP(=O)(O)O)C1
CACTVS 3.341O[CH]1C[C](O)(C[CH](C[P](O)(O)=O)[CH]1O)C(O)=O
CACTVS 3.341O[C@@H]1C[C@@](O)(C[C@H](C[P](O)(O)=O)[C@H]1O)C(O)=O
FormulaC8 H15 O8 P
Name[1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(PHOSPHONOMETHYL)-1,3,4-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID;
CARBAPHOSPHONATE
ChEMBL
DrugBankDB02592
ZINC
PDB chain1dqs Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1dqs Structure of dehydroquinate synthase reveals an active site capable of multistep catalysis.
Resolution1.8 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)		D143 K149 N159 E191 K240 R254 L257 N258 H261 H265 H277 K346
Annotation score2
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 K240 E250 R254 N258 H261 H265 H277
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1dqs, PDBe:1dqs, PDBj:1dqs
PDBsum1dqs
PubMed9685163
UniProtP07547|ARO1_EMENI Pentafunctional AROM polypeptide (Gene Name=aromA)

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