Structure of PDB 2x3k Chain B Binding Site BS01

Receptor Information
>2x3k Chain B (length=570) Species: 556 (Dickeya chrysanthemi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVLSRMISEKAALHGLLNCLIKEFAIPEGYLRYEWPDEMKGIPPGAYFDG
ADWKGIPMMIGLPDQLQLFVMVDRRDTFGSQHYLSDVYLRQGDWQCPDFE
PLVARLLAACEHIAGRKNPELYEQILQSQRLVSAIVSHNGRQRADAPLQH
YLQSEQGLWFGHPSHPAPKARLWPAHLGQEQWAPEFQARAALHQFEVPVD
GLHIGANGLTPQQVLDGFADQQPASPGHAIICMHPVQAQLFMQDARVQQL
LRDNVIRDLGQSGRVASPTASIRTWFIDDHDYFIKGSLNVRITNCVRKNA
WYELESTVLIDRLFRQLLDQHADTLGGLVAAAEPGVVSWSPAAAGELDSH
WFREQTGGILRENFCRRTGAERSIMAGTLFARGVDLQPMIQTFLRTHYGE
ALDDNALLYWFDDYQTRLLRPVLSLFFNHGVVMEPHLQNSVLVHQQGRPQ
QVLLRDFEGVKLTDDLGIRYIHPRVRQSLLYSREQGWNRIMYCLFINHLS
ETILALSQGRPQLAPLMWRRVQQQLRAIQGELKQPSPELDALIAGHPVAC
KTNLKVRLAAASYVRLPSPW
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 chain2x3k Chain B Residue 1588 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2x3k Adenylate Forming Enzymes Involved in Nrps-Independent Siderophore Biosynthesis
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L166 H170 R305 H444 Q446 N509
Binding residue
(residue number reindexed from 1)		L158 H162 R297 H436 Q438 N497
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016881 acid-amino acid ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic process
GO:0019290 siderophore biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2x3k, PDBe:2x3k, PDBj:2x3k
PDBsum2x3k
PubMed
UniProtQ93AT8

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