Structure of PDB 8pyx Chain B Binding Site BS01

Receptor Information

>8pyx Chain B (length=494) Species: 2017 (Streptoalloteichus hindustanus)

MGYLHRVVEGLKANAGGEALVSADRRLTGAETLEEIHRTARALAAQGLRP
GDGVVTLHGNGVEAVVLRIAVQLLGCRYAGLRPVFATREKANFLAEAEAA
AFVYQPDMADEAAELLREVPTPRVLSLGPAPLGEDLVALAGAQSAEPVEF
TADERAATAVGFAKGVCRAPFDLEACLDASLTIFGEGPWRFLVCIPIADL
GGEMAEWTLAAGGTVVLREDFEPADILATIGAERTTHVFCAPGWVYQLAE
HPALADADLSSLTQIPYGGAPSTPARIADALEKLGRPLLVHCYGSQEGGW
MTWLSAEDHVRADRYLLNSVGKALPGTEIAIRDQDGADLPVGTVGEVCVR
STMLMRGYWRLPELTAKTVRDGWLHTGDLGRLDTEGYLYLVDRAKDVIIV
EAYNVYSQEVEHVLTGHPDVRYAAVVGVPDHDTTEAVYAAVVPAEGVGEI
DVDELRALVRTTLGPVHEPKHLDVVDTIPTTPPDKSALRTRWRA

Ligand information

• Ligand ID: ADN
• InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
• InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
• SMILES:
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
  ACDLabs 10.04: n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
• Formula: C10 H13 N5 O4
• Name: ADENOSINE
• ChEMBL: CHEMBL477
• DrugBank: DB00640
• ZINC: ZINC000002169830
• PDB chain: 8pyx Chain B Residue 604

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pyx Broad Spectrum Enantioselective Amide Bond Synthetase from Streptoalloteichus hindustanus.
• Resolution: 2.02 Å
• Binding residue (original residue number in PDB): G276 A277 P278 H298 G301 S302 D385
• Binding residue (residue number reindexed from 1): G269 A270 P271 H291 G294 S295 D378
• Annotation score: 4

External links

• PDB: RCSB:8pyx, PDBe:8pyx, PDBj:8pyx
• PDBsum: 8pyx
• PubMed: 38269041
• UniProt: A0A1M5ABR5