Structure of PDB 6vhw Chain B Binding Site BS01

Receptor Information
>6vhw Chain B (length=392) Species: 571 (Klebsiella oxytoca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKAVPDIFDEISQRFPDRVALIFDQRKITYRELAEQCSALAAVLQNNCLI
KGDIVAIKIERSPELYIFMLALMKIGAVMVPVNSNSPERYIGEVLSAAGA
RYLISDDVVPGGAWHVLSSRTLIQNCTQQRSGNYPVLSADDPALILMTSG
STGKPKSVLIAHRGIARLGLPVPALGNSERDCYLQIADISFAASANEIWM
ALLTGACLTIAPPGLPDLMALARQIESDNVTMLFLSGGLFRLFVEVSVET
LHIPDCVVVSGDFVNPRLFSVAVQAGKAKIFNGLGCTENSAISSLYHIQS
AAALSSESPVPVGTPLPLVEMVVFNERLQPCTCGEYGELFIAGAGVALGY
SDPQLTAERFITIPYQGTDMLFYRTDDRATYDQDRNIVLVGR
Ligand information
Ligand IDR2V
InChIInChI=1S/C17H19N7O7S/c18-14-11-15(20-6-19-14)24(7-21-11)17-13(27)12(26)10(31-17)5-22-32(29,30)23-16(28)8-2-1-3-9(25)4-8/h1-4,6-7,10,12-13,17,22,25-27H,5H2,(H,23,28)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
InChIKeyDNCWBHYPLQFCLB-CNEMSGBDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NC(=O)c4cccc(O)c4)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)c4cccc(O)c4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)O)C(=O)NS(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)O)C(=O)NS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
ACDLabs 12.01n1(cnc2c(N)ncnc12)C3OC(C(O)C3O)CNS(NC(c4cccc(c4)O)=O)(=O)=O
FormulaC17 H19 N7 O7 S
Name5'-deoxy-5'-{[(3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}adenosine
ChEMBL
DrugBank
ZINC
PDB chain6vhw Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6vhw Biosynthesis, Mechanism of Action, and Inhibition of the Enterotoxin Tilimycin Produced by the Opportunistic PathogenKlebsiella oxytoca.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		A203 A204 N207 S271 G272 D273 F274 G294 L295 G296 C297 T298 A302 I303 D388 L400
Binding residue
(residue number reindexed from 1)		A192 A193 N196 S260 G261 D262 F263 G283 L284 G285 C286 T287 A291 I292 D377 L389
Annotation score1
Binding affinityMOAD: Kd=112nM
External links