Structure of PDB 6siz Chain B Binding Site BS04

Receptor Information
>6siz Chain B (length=437) Species: 1470557 (Streptomyces sp. Tu 6176) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMSRSRPELGDWSSPAELAELQRSQLPRVLAQALRSPFYAARYRGTTPPR
TADDFAGVEVTAKQDLRDQYPFGMLAVGREHLATYHESSGTAGEPTASYY
TEEDWTDLAERFARKWTGIHPSDTFLVRTPYGLVITGHLAQAAGRLRGAT
VVPGDARSLATPLSRMVRVLKTLDVTLTWCNPTEITMLAAAAKAAGLRPD
QDFPHLRAMFTAAEPLTEVRRRRLSEIWGGIPVVEEYGSTETGTIAGQCP
EGRMHLWADRAIFEVYDPRTGTLSEAGRGQMVVTPLYRDAMPLLRYNLAD
DVEVSTDPCGCGWLLPTVTVLGRAGTGHRIGPATVTQQRLEELVFSLPAA
YEVMFWRAKAHPDVLELEFEAPEPVRQRAVKELGAALDRELGVPHRITGL
APGTLVPAEALTAQRDILKARYLFAEDEDWDKAVMYF
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain6siz Chain B Residue 503 [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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PDB6siz The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		K62 R66 S88 A212 E213 P214 E235 Y236 G237 S238 T239 D299 V319 R322
Binding residue
(residue number reindexed from 1)		K63 R67 S89 A213 E214 P215 E236 Y237 G238 S239 T240 D300 V320 R323
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:6siz, PDBe:6siz, PDBj:6siz
PDBsum6siz
PubMed31903677
UniProtA0A022MRT4

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