Structure of PDB 6vhv Chain A Binding Site BS01

Receptor Information
>6vhv Chain A (length=488) Species: 571 (Klebsiella oxytoca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLKAVPDIFDEISQRFPDRVALIFDQRKITYRELAEQCSALAAVLQNNCL
IKGDIVAIKIERSPELYIFMLALMKIGAVMVPVNSNSPERYIGEVLSAAG
ARYLISDDVTSVPGGAWHVLSSRTLIQNCTQQRSGNYPVLSADDPALILM
TSPKSVLIAHRGIARLGLPVPALGNSERDCYLQIADISFAASANEIWMAL
LTGACLTIAPPGLPDLMALARQIESDNVTMLFLSGGLFRLFVEVSVETLH
IPDCVVVSGDFVNPRLFSVAVQAGKAKIFNGLGCTENSAISSLYHIQSAA
ALSSESPVPVGTPLPLVEMVVFNERLQPCTCGEYGELFIAGAGVALGYSD
PQLTAERFITIPYQGTDMLFYRTDDRATYDQDRNIVLVGRGNHICKIRGF
RINIAGIEHLLRLHHAVEDVLIVVEETPPRLHACYVTQDGLSVADLKNHL
AMHAPAWMIPEKFSRLAVLPMTANGKKDRLRLKNSLLE
Ligand information
Ligand IDQXG
InChIInChI=1S/C17H20N8O7S/c18-10-7(2-1-3-8(10)26)16(29)24-33(30,31)23-4-9-12(27)13(28)17(32-9)25-6-22-11-14(19)20-5-21-15(11)25/h1-3,5-6,9,12-13,17,23,26-28H,4,18H2,(H,24,29)(H2,19,20,21)/t9-,12-,13-,17-/m1/s1
InChIKeyCBVBTJCJEIYIFL-DMEFTLKTSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)c4cccc(O)c4N)[C@@H](O)[C@H]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NC(=O)c4cccc(O)c4N)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)O)N)C(=O)NS(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
ACDLabs 12.01n3(C1OC(C(O)C1O)CNS(NC(c2cccc(c2N)O)=O)(=O)=O)cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)O)N)C(=O)NS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
FormulaC17 H20 N8 O7 S
Name5'-{[(2-amino-3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine
ChEMBL
DrugBank
ZINC
PDB chain6vhv Chain A Residue 601 [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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PDB6vhv Biosynthesis, Mechanism of Action, and Inhibition of the Enterotoxin Tilimycin Produced by the Opportunistic PathogenKlebsiella oxytoca.
Resolution2.89 Å
Binding residue
(original residue number in PDB)		F202 A203 A204 N207 S271 G272 D273 F274 G294 L295 G296 C297 T298 A302 I303 D388
Binding residue
(residue number reindexed from 1)		F189 A190 A191 N194 S258 G259 D260 F261 G281 L282 G283 C284 T285 A289 I290 D375
Annotation score1
External links