Structure of PDB 1md9 Chain A Binding Site BS02

Receptor Information
>1md9 Chain A (length=536) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLKGFTPWPDELAETYRKNGCWAGETFGDLLRDRAAKYGDRIAITCGNTH
WSYRELDTRADRLAAGFQKLGIQQKDRVVVQLPNIKEFFEVIFALFRLGA
LPVFALPSHRSSEITYFCEFAEAAAYIIPDAYSGFDYRSLARQVQSKLPT
LKNIIVAGEAEEFLPLEDLHTEPVKLPEVKSSDVAFLQLSGGSTGLSKLI
PRTHDDYIYSLKRSVEVCWLDHSTVYLAALPMAHNYPLSSPGVLGVLYAG
GRVVLSPSPSPDDAFPLIEREKVTITALVPPLAMVWMDAASSRRDDLSSL
QVLQVGGAKFSAEAARRVKAVFGCTLQQVFGMAEGLVNYTRLDDPEEIIV
NTQGKPMSPYDESRVWDDHDRDVKPGETGHLLTRGPYTIRGYYKAEEHNA
ASFTEDGFYRTGDIVRLTRDGYIVVEGRAKDQINRGGEKVAAEEVENHLL
AHPAVHDAAMVSMPDQFLGERSCVFIIPRDEAPKAAELKAFLRERGLAAY
KIPDRVEFVESFPQTGVGKVSKKALREAISEKLLAG
Ligand information
Ligand IDDBH
InChIInChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
InChIKeyGLDQAMYCGOIJDV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)O)C(=O)O
ACDLabs 10.04O=C(O)c1cccc(O)c1O
CACTVS 3.341OC(=O)c1cccc(O)c1O
FormulaC7 H6 O4
Name2,3-DIHYDROXY-BENZOIC ACID
ChEMBLCHEMBL1432
DrugBankDB01672
ZINCZINC000000388166
PDB chain1md9 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1md9 Crystal structure of DhbE, an archetype for aryl acid activating domains of modular nonribosomal peptide synthetases.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H234 N235 Y236 S240 G307 V329 G331 M332 K519
Binding residue
(residue number reindexed from 1)		H234 N235 Y236 S240 G307 V329 G331 M332 K519
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S190 S210 H234 A333 E334 N434 K439 K519
Catalytic site (residue number reindexed from 1) S190 S210 H234 A333 E334 N434 K439 K519
Enzyme Commision number 6.2.1.71: 2,3-dihydroxybenzoate--[aryl-carrier protein] ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008668 2,3-dihydroxybenzoate--[aryl-carrier protein] ligase
GO:0016874 ligase activity
Biological Process
GO:0019290 siderophore 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:1md9, PDBe:1md9, PDBj:1md9
PDBsum1md9
PubMed12221282
UniProtP40871|DHBE_BACSU 2,3-dihydroxybenzoate-AMP ligase (Gene Name=dhbE)

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