Structure of PDB 8pnj Chain A Binding Site BS01

Receptor Information

>8pnj Chain A (length=390) Species: 2518989 (Aequoribacter fuscus)

NHSEQTLYQLMSERLALMPEVAKYKWHHNLPIEDLAREAMVLERTVSRTT
VLDPIHTKTFFGLQMTAAKAIQANVFQSLTNTDVVASDVRSLNDDLRPKL
TLLGDQIIEQLLISYQNGTPLNRAHFDAHFAHFELNPQIKDGLFKSLELV
LTPDPRDTLARLEKDKTLRVGVTLDYEPFSYQDNEGNRAGIDIELATALA
KEFGYRIVWVKTSWPTLMADAEDNLFDIALSGISITAQRQHRMMFSAPYH
TGGKTAIGRCSSVDELNTLALIDRAETRIIVNPGGTNERFVRSALTNASI
RIHPDNRTIFNELVSGTADAMFTDSIEAQLQATKHPSLCVLLDQPLTFQQ
KGILLQPDPELKKRIDTWLLDYLSSHDVSALFSKHGVDPD

Ligand information

• Ligand ID: TSA
• InChI: InChI=1S/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/t5-,6-,7+,10+/m1/s1
• InChIKey: KRZHNRULRHECRF-JQCUSGDOSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)C1OC2C(O)C=CC(C(=O)O)(C1)C2
  CACTVS 3.341: O[C@@H]1C=C[C@@]2(C[C@H]1O[C@@H](C2)C(O)=O)C(O)=O
  OpenEye OEToolkits 1.5.0: C1C2C(C=CC1(CC(O2)C(=O)O)C(=O)O)O
  OpenEye OEToolkits 1.5.0: C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O)O)C(=O)O)O
  CACTVS 3.341: O[CH]1C=C[C]2(C[CH]1O[CH](C2)C(O)=O)C(O)=O
• Formula: C10 H12 O6
• Name: 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID
• ChEMBL: CHEMBL197577
• DrugBank: DB08648
• ZINC: ZINC000005851130
• PDB chain: 8pnj Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pnj Structural analysis of chorismate mutase and cyclohexadienyl dehydratase from Pseudomonas aeruginosa
• Resolution: 2.355 Å
• Binding residue (original residue number in PDB): R37 M41 K48 I55 E56 D57 R60 E61 M88 Q95 R120
• Binding residue (residue number reindexed from 1): R14 M18 K25 I32 E33 D34 R37 E38 M65 Q72 R97
• Annotation score: 1

External links

• PDB: RCSB:8pnj, PDBe:8pnj, PDBj:8pnj
• PDBsum: 8pnj