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Structure of PDB 6vhz Chain B Binding Site BS01

Receptor Information
>6vhz Chain B (length=385) Species: 883118 (Klebsiella oxytoca 10-5243) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSAYVYQLKAVPDIFDEISQRFPDRVALIFDQRKITYRELAEQCSALAAV
LQNNCLIKGDIVAIKIERSPELYIFMLALMKIGAVMVPVNSNSPERYIGE
VLSAAGARYLISDDVTSVPGGAWHVLSSRTLIQNCTSGNYPVLSADDPAL
ILMTPKSVLIAHRGIARLGLPVPALGNSERDCYLQIADISFAASANEIWM
ALLTGACLTIAPPGLPDLMALARQIESDNVTMLFLSGGLFRLFVEVSVET
LHIPDCVVVSGDFVNPRLFSVAVQAGKAKIFNGLGCTENSAISSLYHIQS
AESPVPVGTPLPLVEMVVFNERLQPCTCGEYGELFIAGAGVALGYSDPQL
TAERFITIPYQGTDMLFYRTDDRATYDQDRNIVLV
Ligand information
Ligand IDQXP
InChIInChI=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
InChIKeyVRCFLQCMFIZPPZ-CNEMSGBDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)NS(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)NS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
CACTVS 3.385Nc1ccccc1C(=O)N[S](=O)(=O)NC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
CACTVS 3.385Nc1ccccc1C(=O)N[S](=O)(=O)NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
ACDLabs 12.01C4(C(CNS(NC(c1c(cccc1)N)=O)(=O)=O)OC(n3cnc2c(ncnc23)N)C4O)O
FormulaC17 H20 N8 O6 S
Name5'-{[(benzenecarbonyl)sulfamoyl]amino}-5'-deoxyadenosine
ChEMBL
DrugBank
ZINC
PDB chain6vhz 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

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PDB6vhz Biosynthesis, Mechanism of Action, and Inhibition of the Enterotoxin Tilimycin Produced by the Opportunistic PathogenKlebsiella oxytoca.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		G272 D273 N293 G294 G296 C297 T298 D388
Binding residue
(residue number reindexed from 1)		G261 D262 N282 G283 G285 C286 T287 D372
Annotation score1
Binding affinityMOAD: Kd=485nM
External links

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