Structure of PDB 5mpq Chain A Binding Site BS01

Receptor Information

>5mpq Chain A (length=576) Species: 487 (Neisseria meningitidis)

DLSASVPTRPAEPERKTLADYGGYPSALDAVKQKNDAAVAAYLENAGDSA
MAENVRNEWLKSLGARRQWTLFAQEYAKLEPAGRAQEVECYADSSRNDYT
RAAELVKNTGKLPSGCTKLLEQAAASGLLDGNDAWRRVRGLLAGRQTTDA
RNLAAALGSPFDGGTQGSREYALLNVIGKEARKSPNAAALLSEMESGLSL
EQRSFAWGVLGHYQSQNLNVPAALDYYGKVADRRQLTDDQIEWYARAALR
ARRWDELASVISHMPEKLQKSPTWLYWLARSRAATGNTQEAEKLYKQAAA
TGRNFYAVLAGEELGRKIDTRNNVPDAGKNSVRRMAEDGAVKRALVLFQN
SQSAGDAKMRRQAQAEWRFATRGFDEDKLLTAAQTAFDHGFYDMAVNSAE
RTDRKLNYTLRYISPFKDTVIRHAQNVNVDPAWVYGLIRQESRFVIGAQS
RVGAQGLMQVMPATAREIAGKIGMDAAQLYTADGNIRMGTWYMADTKRRL
QNNEVLATAGYNAGPGRARRWQADTPLEGAVYAETIPFSETRDYVKKVMA
NAAYYAALFGAPHIPLKQRMGIVPAR

Ligand information

• Ligand ID: BLG
• InChI: InChI=1S/C16H29N3O14S2/c1-7(22)18-12-13(23)14(33-35(28,29)30)11(6-21)32-16(12)31-10-4-8(19-9(10)5-20)15(24)17-2-3-34(25,26)27/h8-14,16,19-21,23H,2-6H2,1H3,(H,17,24)(H,18,22)(H,25,26,27)(H,28,29,30)/p+1/t8-,9+,10-,11+,12+,13+,14+,16+/m0/s1
• InChIKey: RPNZWZDLNYCCIG-HMMVDTEZSA-O
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(=O)NC1C(C(C(OC1OC2CC([NH2+]C2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O
  CACTVS 3.341: CC(=O)N[CH]1[CH](O)[CH](O[S](O)(=O)=O)[CH](CO)O[CH]1O[CH]2C[CH]([NH2+][CH]2CO)C(=O)NCC[S](O)(=O)=O
  CACTVS 3.341: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[S](O)(=O)=O)[C@@H](CO)O[C@H]1O[C@H]2C[C@H]([NH2+][C@@H]2CO)C(=O)NCC[S](O)(=O)=O
  OpenEye OEToolkits 1.5.0: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@H]([NH2+][C@@H]2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O
  ACDLabs 10.04: O=S(=O)(O)CCNC(=O)C2CC(OC1OC(C(OS(=O)(=O)O)C(O)C1NC(=O)C)CO)C(CO)[NH2+]2
• Formula: C16 H30 N3 O14 S2
• Name: 4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMININYL)-5-METHYLHYDROXY-L-PROLINE-TAURINE;
  BULGECIN A
• DrugBank: DB02595
• PDB chain: 5mpq Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5mpq Bulgecin A: The Key to a Broad-Spectrum Inhibitor That Targets Lytic Transglycosylases.
• Resolution: 1.78 Å
• Binding residue (original residue number in PDB): E457 S466 R467 V468 Q475 M477 T480 Y508 Y527 N528 G530 E556
• Binding residue (residue number reindexed from 1): E441 S450 R451 V452 Q459 M461 T464 Y492 Y511 N512 G514 E540
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.2.2.-

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
• GO:0046872 metal ion binding

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:5mpq, PDBe:5mpq, PDBj:5mpq
• PDBsum: 5mpq
• PubMed: 28241458
• UniProt: Q9JXP1