Structure of PDB 8tx9 Chain C Binding Site BS01

Receptor Information

>8tx9 Chain C (length=187) Species: 1313 (Streptococcus pneumoniae)

SPLTKRVLRSYSNMREQTQDLIDEIQLERIAQLIEDAERIYFFGTGSSGL
VAREMKLRFMRLGVVCEALTDQDGFAWTTSIMDENCLVLGFSLSGSTPSI
LDSLLDAKEMGAKTVLFTSVPNKDSQTYTETVLVATHSQPSYIQRISAQL
PMLFFIDLIYAYFLEINRESKEKIFNSYWENKKLNGY

Ligand information

• Ligand ID: BMX
• InChI: InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5+,6-,7-,8+/m1/s1
• InChIKey: BRGMHAYQAZFZDJ-UOLFYFMNSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O)O
  CACTVS 3.370: CC(=O)N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
  CACTVS 3.370: CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.7.2: CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O
  ACDLabs 12.01: O=P(O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O
• Formula: C8 H16 N O9 P
• Name: 2-acetamido-2-deoxy-6-O-phosphono-alpha-D-mannopyranose;
  2-(ACETYLAMINO)-2-DEOXY-6-O-PHOSPHONO-ALPHA-D-MANNOPYRANOSE;
  N-acetyl-6-O-phosphono-alpha-D-mannosamine;
  2-acetamido-2-deoxy-6-O-phosphono-alpha-D-mannose;
  2-acetamido-2-deoxy-6-O-phosphono-D-mannose;
  2-acetamido-2-deoxy-6-O-phosphono-mannose
• PDB chain: 8tx9 Chain C Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8tx9 Structure of isomerase domain of the nan-regulatory protein (NanR) from Streptococcus pneumoniae
• Resolution: 2.01 Å
• Binding residue (original residue number in PDB): T132 S134 S179 L180 S181 T184 Y229
• Binding residue (residue number reindexed from 1): T45 S47 S92 L93 S94 T97 Y142
• Annotation score: 1

External links

• PDB: RCSB:8tx9, PDBe:8tx9, PDBj:8tx9
• PDBsum: 8tx9
• UniProt: A0A064C3N8