Structure of PDB 6tm4 Chain BBB Binding Site BS01

Receptor Information
>6tm4 Chain BBB (length=432) 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
DVEVSTDPCGCGWLLPTVTVLGHRIGPATVTQQRLEELVFSLPAAYEVMF
WRAKAHPDVLELEFEAPEPVRQRAVKELGAALDRELGVPHRITGLAPGTL
VPAEALTAQRDILKARYLFAEDEDWDKAVMYF
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 chain6tm4 Chain BBB Residue 501 [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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PDB6tm4 The Biosynthesis of the Benzoxazole in Nataxazole Proceeds via an Unstable Ester and has Synthetic Utility.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		S88 A212 E213 P214 E234 E235 G237 S238 T239 D299 V319
Binding residue
(residue number reindexed from 1)		S89 A213 E214 P215 E235 E236 G238 S239 T240 D300 V320
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:6tm4, PDBe:6tm4, PDBj:6tm4
PDBsum6tm4
PubMed31903677
UniProtA0A022MRT4

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