Structure of PDB 8guv Chain A Binding Site BS02

Receptor Information
>8guv Chain A (length=121) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREH
PDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYND
VPGTYGNNSGSFSVNIGKDQS
Ligand information
Ligand IDTCW
InChIInChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
InChIKeyMIQPIUSUKVNLNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)C(=O)c2cc(c(c(c2)O)O)[N+](=O)[O-]
ACDLabs 12.01[O-][N+](=O)c2cc(C(=O)c1ccc(cc1)C)cc(O)c2O
CACTVS 3.370Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
FormulaC14 H11 N O5
NameTolcapone;
(3,4-dihydroxy-5-nitrophenyl)(4-methylphenyl)methanone
ChEMBLCHEMBL1324
DrugBankDB00323
ZINCZINC000035342789
PDB chain8guv Chain A Residue 302 [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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PDB8guv LecA from Pseudomonas aeruginosa in complex with tolcapone (CAS: 134308-13-7)
Resolution1.32 Å
Binding residue
(original residue number in PDB)		Y36 H50 D100 V101 T104 N107
Binding residue
(residue number reindexed from 1)		Y36 H50 D100 V101 T104 N107
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
Biological Process
GO:0007157 heterophilic cell-cell adhesion via plasma membrane cell adhesion molecules
Cellular Component
GO:0005737 cytoplasm
GO:0009986 cell surface
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8guv, PDBe:8guv, PDBj:8guv
PDBsum8guv
PubMed
UniProtQ05097|PA1L_PSEAE PA-I galactophilic lectin (Gene Name=lecA)

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