Structure of PDB 3oi8 Chain A Binding Site BS01

Receptor Information

>3oi8 Chain A (length=156) Species: 491 (Neisseria meningitidis serogroup B)

SNASAEDVLNLLRQAHEQEVFDADTLLRLEKVLDFSDLEVRDAMITRSRM
NVLKENDSIERITAYVIDTAHSRFPVIGEDKDEVLGILHAKDLLKYMFNP
EQFHLKSILRPAVFVPEGKSLTALLKEFREQRNHMAIVIDEYGGTSGLVT
FEDIIE

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: 3oi8 Chain A Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3oi8 The crystal structure of functionally unknown conserved protein domain from Neisseria meningitidis MC58
• Resolution: 1.989 Å
• Binding residue (original residue number in PDB): I65 M70 N71 H91 D173
• Binding residue (residue number reindexed from 1): I45 M50 N51 H71 D153
• Annotation score: 4

External links

• PDB: RCSB:3oi8, PDBe:3oi8, PDBj:3oi8
• PDBsum: 3oi8
• UniProt: Q9K0P8