Structure of PDB 3dx5 Chain A Binding Site BS02

Receptor Information
>3dx5 Chain A (length=274) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKYSLCTISFRHQLISFTDIVQFAYENGFEGIELWGTHAQNLYMQEYETT
ERELNCLKDKTLEITMISDYLDISLSADFEKTIEKCEQLAILANWFKTNK
IRTFAGQKGSADFSQQERQEYVNRIRMICELFAQHNMYVLLETHPNTLTD
TLPSTLELLGEVDHPNLKINLDFLHIWESGADPVDSFQQLRPWIQHYHFK
NISSADYLHVFEPNNVYAAAGNRTGMVPLFEGIVNYDEIIQEVRDTDHFA
SLEWFGHNAKDILKAEMKVLTNRN
Ligand information
Ligand IDDHB
InChIInChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
InChIKeyYQUVCSBJEUQKSH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1ccc(O)c(O)c1
ACDLabs 10.04O=C(O)c1cc(O)c(O)cc1
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)O)O
FormulaC7 H6 O4
Name3,4-DIHYDROXYBENZOIC ACID
ChEMBLCHEMBL37537
DrugBankDB03946
ZINCZINC000000013246
PDB chain3dx5 Chain A Residue 289 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dx5 Structural and functional analysis of AsbF: origin of the stealth 3,4-dihydroxybenzoic acid subunit for petrobactin biosynthesis.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		I8 Y70 R102 E142 H144 H175 K200 F211 Y217 E253 F255
Binding residue
(residue number reindexed from 1)		I8 Y70 R102 E142 H144 H175 K200 F211 Y217 E253 F255
Annotation score3
Enzymatic activity
Enzyme Commision number 4.2.1.118: 3-dehydroshikimate dehydratase.
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0016829 lyase activity
GO:0046565 3-dehydroshikimate dehydratase activity
GO:0046872 metal ion binding
Biological Process
GO:0008150 biological_process
GO:0046279 3,4-dihydroxybenzoate biosynthetic process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3dx5, PDBe:3dx5, PDBj:3dx5
PDBsum3dx5
PubMed18955706
UniProtQ81RQ4|ASBF_BACAN 3-dehydroshikimate dehydratase (Gene Name=asbF)

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