Structure of PDB 6siy Chain A Binding Site BS02

Receptor Information
>6siy Chain A (length=433) Species: 1470557 (Streptomyces sp. Tu 6176) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRPELGDWSSPAELAELQRSQLPRVLAQALRSPFYAARYRGTTPPRTADD
FAGVEVTAKQDLRDQYPFGMLAVGREHLATYHESSGTAGEPTASYYTEED
WTDLAERFARKWTGIHPSDTFLVRTPYGLVITGHLAQAAGRLRGATVVPG
DARSLATPLSRMVRVLKTLDVTLTWCNPTEITMLAAAAKAAGLRPDQDFP
HLRAMFTAAEPLTEVRRRRLSEIWGGIPVVEEYGSTETGTIAGQCPEGRM
HLWADRAIFEVYDPRTGTLSEAGRGQMVVTPLYRDAMPLLRYNLADDVEV
STDPCGCGWLLPTVTVLGRAGTGHRIGPATVTQQRLEELVFSLPAAYEVM
FWRAKAHPDVLELEFEAPEPVRQRAVKELGAALDRELGVPHRITGLAPGT
LVPAEALTAQRDILKARYLFAEDEDWDKAVMYF
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 chain6siy Chain A Residue 502 [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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PDB6siy The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		S88 A212 E213 P214 E235 Y236 G237 S238 T239 D299 V319
Binding residue
(residue number reindexed from 1)		S85 A209 E210 P211 E232 Y233 G234 S235 T236 D296 V316
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016874 ligase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6siy, PDBe:6siy, PDBj:6siy
PDBsum6siy
PubMed31903677
UniProtA0A022MRT4

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