Structure of PDB 1nvb Chain B Binding Site BS02

Receptor Information
>1nvb Chain B (length=391) Species: 162425 (Aspergillus nidulans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPTKISILGRESIIADFGLWRNYVAKDLISDCSSTTYVLVTDTNIGSIYT
PSFEEAFRKRAAEITPSPRLLIYNRPPGEVSKSRQTKADIEDWMLSQNPP
CGRDTVVIALGGGVIGDLTGFVASTYMRGVRYVQVPTTLLAMVDSSIGGK
TAIDTPLGKNLIGAIWQPTKIYIDLEFLETLPVREFINGMAEVIKTAAIS
SEEEFTALEENAETILKAVRREVTPGEHRFEGTEEILKARILASARHKAY
VVSADEREGGLRNLLNWGHSIGHAIEAILTPQILHGECVAIGMVKEAELA
RHLGILKGVAVSRIVKCLAAYGLPTSLKDARIRKLTAGKHCSVDQLMFNM
ALDKKNDGPKKKIVLLSAIGTPYETRASVVANEDIRVVLAP
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 chain1nvb Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nvb Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D146 K152 N162 E194 K250 R264 L267 N268 H271 H275 K356
Binding residue
(residue number reindexed from 1)		D144 K150 N160 E192 K248 R262 L265 N266 H269 H273 K354
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) 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1nvb, PDBe:1nvb, PDBj:1nvb
PDBsum1nvb
PubMed12614613
UniProtP07547|ARO1_EMENI Pentafunctional AROM polypeptide (Gene Name=aromA)

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