Structure of PDB 4wh5 Chain B Binding Site BS03

Receptor Information

>4wh5 Chain B (length=158) Species: 1283 (Staphylococcus haemolyticus)

NNVTEKELFYILDLFEHMKVTYWLDGGWGVDVLTGKQQREHRDIDIDFDA
QHTQKVIQKLEDIGYKIEVHWMPSRMELKHEEYGYLDIHPINLNDDGSIT
QANPEGGNYVFQNDWFSETNYKDRKIPCISKEAQLLFHSGYDLTETDHFD
IKNLKSIT

Ligand information

• Ligand ID: 3QB
• InChI: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1
• InChIKey: OJMMVQQUTAEWLP-KIDUDLJLSA-N
• SMILES:
  CACTVS 3.385: CCC[CH]1C[CH](N(C)C1)C(=O)N[CH]([CH](C)O)[CH]2O[CH](SC)[CH](O)[CH](O)[CH]2O
  OpenEye OEToolkits 1.9.2: CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O
  ACDLabs 12.01: O=C(NC(C1OC(SC)C(O)C(O)C1O)C(O)C)C2N(C)CC(CCC)C2
  OpenEye OEToolkits 1.9.2: CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)O
  CACTVS 3.385: CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O
• Formula: C18 H34 N2 O6 S
• Name: LINCOMYCIN;
  methyl (5R)-5-[(1R,2R)-2-hydroxy-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-beta-L-arabinopyranoside
• ChEMBL: CHEMBL1447
• DrugBank: DB01627
• ZINC: ZINC000003982483
• PDB chain: 4wh5 Chain B Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4wh5 CRYSTAL STRUCTURE OF LINCOSAMIDE ANTIBIOTIC ADENYLYLTRANSFERASE LNUA, LINCOMYCIN BOUND
• Resolution: 1.82 Å
• Binding residue (original residue number in PDB): D28 D48 R78 H92 F119 F140
• Binding residue (residue number reindexed from 1): D25 D45 R75 H89 F116 F137
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0046677 response to antibiotic

External links

• PDB: RCSB:4wh5, PDBe:4wh5, PDBj:4wh5
• PDBsum: 4wh5
• UniProt: P06107|LINA_STAHA Lincosamide resistance protein (Gene Name=linA)