Structure of PDB 7tyb Chain A Binding Site BS01

Receptor Information
>7tyb Chain A (length=523) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APDWPAAFVRRYLDAGHWQDQSFAEALATSAARHPRRIALCDDDQRLSYA
DLLQRCRRLAAGLRQAGLAHGDTVVLHLPNGIAFVETCFALFQLGVRPVL
ALPAHRQHEISGFCRFAEAKAYIGAERIDGFDPRPMARELLASGACRMAL
IHGEAEAPLQALAPLYQADALEDCAARAEDIACFQLSGTPKLIPRRHREY
LYNVRASAEVCGFDEHTVYLTGLPMAHNFTLCCPGVIGTLLASGRVVVSQ
RADPEHCFALIARERVTHTALVPPLAMLWLDAQESRRADLSSLRLLQVGG
SRLGSSAAQRVEPVLGCQLQQVLGMAEGLICYTRLDDPPERVLHTQGRPL
SPDDEVRVVDAEGREVGPGEVGELTVRGPYTIRGYYRLPEHNAKAFSADG
FYRTGDRVSRDKDGYLVVEGRDKDQINRGGEKIAAEEVENLLIAHPQVHD
ATVVAMPDSLLGERTCAFVIPRQPAPSALKLKQYLHACGLAAFKVPDRIE
LVPAFPQTGIGKISKKDLRERLR
Ligand information
Ligand IDKT0
InChIInChI=1S/C17H18N6O8S/c18-14-11-15(20-6-19-14)23(7-21-11)17-13(26)12(25)10(31-17)5-30-32(28,29)22-16(27)8-3-1-2-4-9(8)24/h1-4,6-7,10,12-13,17,24-26H,5H2,(H,22,27)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
InChIKeySABYITLYKSVAAD-CNEMSGBDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4ccccc4O)[CH](O)[CH]3O
ACDLabs 12.01Oc1ccccc1C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4ccccc4O)[C@@H](O)[C@H]3O
FormulaC17 H18 N6 O8 S
Name5'-O-[(2-hydroxybenzoyl)sulfamoyl]adenosine
ChEMBLCHEMBL371502
DrugBank
ZINCZINC000028567519
PDB chain7tyb 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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PDB7tyb Rational inhibitor design for Pseudomonas aeruginosa salicylate adenylation enzyme PchD.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		H244 N245 F246 C250 G317 S318 R319 V339 L340 G341 M342 A343 Q363 D423 V435 R438 K529
Binding residue
(residue number reindexed from 1)		H227 N228 F229 C233 G300 S301 R302 V322 L323 G324 M325 A326 Q346 D406 V418 R421 K512
Annotation score2
Enzymatic activity
Enzyme Commision number 6.2.1.61: salicylate--[aryl-carrier protein] ligase.
Gene Ontology
Molecular Function
GO:0016874 ligase activity
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7tyb, PDBe:7tyb, PDBj:7tyb
PDBsum7tyb
PubMed35513576
UniProtQ9HWG3|PCHD_PSEAE Pyochelin synthase PchD (Gene Name=pchD)

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