Structure of PDB 6vhz Chain A Binding Site BS01

Receptor Information

>6vhz Chain A (length=379) Species: 883118 (Klebsiella oxytoca 10-5243)

QLKAVPDIFDEISQRFPDRVALIFDQRKITYRELAEQCSALAAVLQNNCL
IKGDIVAIKIERSPELYIFMLALMKIGAVMVPVNSNSPERYIGEVLSAAG
ARYLISDDPGGAWHVLSSRTLIQNCTRSGNYPVLSADDPALILMTSGSTG
KPKSVLIAHRGIARLGLPVPALGNSERDCYLQIADISFAASANEIWMALL
TGACLTIAPPGLPDLMALARQIESDNVTMLFLSGGLFRLFVEVSVETLHI
PDCVVVSGDFVNPRLFSVAVQAGKAKIFNGLGCTENSAISSLYHIQSAAA
LSPVPVGTPLPLVEMVVFNERLQPGELFIAGAGVALGYSDPQLTAERFIT
IPYQGTDMLFYRTDDRATYDQDRNIVLVG

Ligand information

• Ligand ID: QXP
• InChI: InChI=1S/C17H20N8O6S/c18-9-4-2-1-3-8(9)16(28)24-32(29,30)23-5-10-12(26)13(27)17(31-10)25-7-22-11-14(19)20-6-21-15(11)25/h1-4,6-7,10,12-13,17,23,26-27H,5,18H2,(H,24,28)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1
• InChIKey: VRCFLQCMFIZPPZ-CNEMSGBDSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(c(c1)C(=O)NS(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
  OpenEye OEToolkits 2.0.7: c1ccc(c(c1)C(=O)NS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
  CACTVS 3.385: Nc1ccccc1C(=O)N[S](=O)(=O)NC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
  CACTVS 3.385: Nc1ccccc1C(=O)N[S](=O)(=O)NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
  ACDLabs 12.01: C4(C(CNS(NC(c1c(cccc1)N)=O)(=O)=O)OC(n3cnc2c(ncnc23)N)C4O)O
• Formula: C17 H20 N8 O6 S
• Name: 5'-{[(benzenecarbonyl)sulfamoyl]amino}-5'-deoxyadenosine
• PDB chain: 6vhz Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6vhz Biosynthesis, Mechanism of Action, and Inhibition of the Enterotoxin Tilimycin Produced by the Opportunistic PathogenKlebsiella oxytoca.
• Resolution: 2.12 Å
• Binding residue (original residue number in PDB): A203 A204 N207 S271 G272 D273 F274 G294 G296 C297 T298 A302 I303 D388
• Binding residue (residue number reindexed from 1): A189 A190 N193 S257 G258 D259 F260 G280 G282 C283 T284 A288 I289 D365
• Annotation score: 1
• Binding affinity: MOAD: Kd=485nM

External links

• PDB: RCSB:6vhz, PDBe:6vhz, PDBj:6vhz
• PDBsum: 6vhz
• PubMed: 32485104