Structure of PDB 1nva Chain B Binding Site BS01

Receptor Information
>1nva Chain B (length=383) 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
EEEFTALEENAETILKAVRREVTPGEHRFEGTEEILKARILASARHKAYV
VSADGGLRNLLNWGHSIGHAIEAILTPQILHGECVAIGMVKEAELARHLG
ILKGVAVSRIVKCLAAYGLPTSLKDARIRKLTAGKHCSVDQLMFNMALDK
GPKKKIVLLSAIGTPYETRASVVANEDIRVVLA
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain1nva Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1nva Ligand-induced Conformational Changes and a Mechanism for Domain Closure in Aspergillus nidulans Dehydroquinate Synthase
Resolution2.62 Å
Binding residue
(original residue number in PDB)		E194 H271 H287
Binding residue
(residue number reindexed from 1)		E191 H265 H281
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R130 K152 E194 K250 R264 N268 H271 H275 H287
Catalytic site (residue number reindexed from 1) R127 K149 E191 K247 R258 N262 H265 H269 H281
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:1nva, PDBe:1nva, PDBj:1nva
PDBsum1nva
PubMed12614613
UniProtP07547|ARO1_EMENI Pentafunctional AROM polypeptide (Gene Name=aromA)

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