Structure of PDB 5mob Chain A Binding Site BS01

Receptor Information

>5mob Chain A (length=193) Species: 4081 (Solanum lycopersicum)

LSTITTHHLTVPPGLTPEEFQELSSSIAEFHSYRINPGQCSSLLAQRIHA
PVETVWTVVRRFDKPQTYKHFIKSCSVGEDFRMTVGSTRDVTVISGLPAA
TSTERLDILDDDRHVTGFSIIGGEHRLRNYRSVTTVHGFERDGEIWTVVL
ESYVVDVPEGNTEEDTRLFADTVVKLNLQKLASVTETLAREAG

Ligand information

• Ligand ID: A8S
• InChI: InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1
• InChIKey: JLIDBLDQVAYHNE-YKALOCIXSA-N
• SMILES:
  ACDLabs 11.02: O=C(O)\C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)C
  OpenEye OEToolkits 1.7.0: CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C
  CACTVS 3.352: CC(/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)=C/C(O)=O
  CACTVS 3.352: CC(C=C[C]1(O)C(=CC(=O)CC1(C)C)C)=CC(O)=O
  OpenEye OEToolkits 1.7.0: CC1=CC(=O)CC([C@]1(/C=C/C(=CC(=O)O)C)O)(C)C
• Formula: C15 H20 O4
• Name: (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;
  (+)-abscisic acid;
  (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid
• ChEMBL: CHEMBL288040
• DrugBank: DB16829
• ZINC: ZINC000004492870
• PDB chain: 5mob Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5mob Structure of Ligand-Bound Intermediates of Crop ABA Receptors Highlights PP2C as Necessary ABA Co-receptor.
• Resolution: 1.669 Å
• Binding residue (original residue number in PDB): K96 V120 F145 Y157 F196 V200
• Binding residue (residue number reindexed from 1): K69 V93 F118 Y130 F169 V173
• Annotation score: 4
• Binding affinity: MOAD: Kd=90uM
  PDBbind-CN: -logKd/Ki=4.05,Kd=90uM

External links

• PDB: RCSB:5mob, PDBe:5mob, PDBj:5mob
• PDBsum: 5mob
• PubMed: 28736053