Structure of PDB 1md9 Chain A Binding Site BS01

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 IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain1md9 Chain A Residue 600 [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)		G191 G307 A308 K309 V329 F330 G331 M332 D413 V425 R428 K519
Binding residue
(residue number reindexed from 1)		G191 G307 A308 K309 V329 F330 G331 M332 D413 V425 R428 K519
Annotation score5
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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