Structure of PDB 5jm8 Chain D Binding Site BS01

Receptor Information
>5jm8 Chain D (length=552) Species: 72407 (Klebsiella pneumoniae subsp. pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLDVAAQCFLNSLVRETKDWRLTEYQPTQLIIPLGEQQALHFRVAYFSPT
QHHRFEFPARLVTASGSHPVDFATLSRLIVDKLQHQLLLPATSCETFHQR
VMESHAHTQQAIDARHDWAALREKALNFGEAEQALLVGHAFHPAPKSHEP
FNQQEAERYLPDFAPHFPLRWFAVNKTQIAGESLHLNLQQRLTRFAAENA
PQLLNELSDNQWLFPLHPWQGEYLLQQEWCQELVAKGLIKDLGEAGAPWL
PTTSSRSLYCATSRDMIKFSLSVRLTNSVRTLSVKEVKRGMRLARLAQTD
DWQTLQARFPTFRVMQEDGWAGLRDLHGNIMQESLFALRENLLVDQPQSQ
TNVLVSLTQAAPDGGDSLLVAAVKRLSDRLGITAQQAAHAWVDAYCHQVL
KPLFTAEADYGLVLLAHQQNILVQMLGDLPVGLIYRDCQGSAFMPHAAGW
LDTIGEAQAENVFTREQLLRYFPYYLLVNSTFAVTAALGAAGLDSEANLM
ARVRTLLAEMRDQVTHKTCLNYVLENPYWNVKGNFFCYLNDHYFDFANPL
LA
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain5jm8 Chain D Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5jm8 Structural and Functional Characterization of Aerobactin Synthetase IucA from a Hypervirulent Pathotype of Klebsiella pneumoniae.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G146 H147 S262 R264 S265 K276 T284 R288 R347 H425 Q427 D445 N487
Binding residue
(residue number reindexed from 1)		G138 H139 S254 R256 S257 K268 T276 R280 R339 H417 Q419 D437 N479
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:5jm8, PDBe:5jm8, PDBj:5jm8
PDBsum5jm8
PubMed27253399
UniProtA0A1A9TA96

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