Structure of PDB 7drm Chain A Binding Site BS02

Receptor Information
>7drm Chain A (length=311) Species: 391625 (Plesiocystis pacifica SIR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLDTSIVVVGSPDDLHVQSVTEGLRARGHEPYVFDTQRFPEEMTVSLGEQ
GASIFVDGQQIARPAAVYLRSLYQSPGAYGVDADKAMQDNWRRTLLAFRE
RSTLMSAVLLRWEEAGTAVYNSPRASANITKPFQLALLRDAGLPVPRSLW
TNDPEAVRRFHAEVGDCIYKPVAGGARTRKLEAKDLEADRIERLSAAPVC
FQELLTGDDVRVYVIDDQVICALRIVTDEIDFRQAEERIEAIEISDEVKD
QCVRAAKLVGLRYTGMDIKAGADGNYRVLELNASAMFRGFEGRANVDICG
PLCDALIAQTK
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain7drm Chain A Residue 401 [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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PDB7drm Molecular mechanism underlying substrate recognition of the peptide macrocyclase PsnB.
Resolution3.28 Å
Binding residue
(original residue number in PDB)		I170 K172 T180 Q204 E205 L207 D211 K271 E282
Binding residue
(residue number reindexed from 1)		I168 K170 T178 Q202 E203 L205 D209 K269 E280
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016879 ligase activity, forming carbon-nitrogen bonds
GO:0046872 metal ion binding
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:7drm, PDBe:7drm, PDBj:7drm
PDBsum7drm
PubMed34475564
UniProtA6G4D7

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