Structure of PDB 3o75 Chain B Binding Site BS01

Receptor Information

>3o75 Chain B (length=270) Species: 160488 (Pseudomonas putida KT2440)

HTRTLGFILPDLENPSYARIAKQLEQGARARGYQLLIASSDDQPDSERQL
QQLFRARRCDALFVASCLPPEDDSYRELQDKGLPVIAIDRRLDPAHFCSV
ISDDRDASRQLAASLLSSAPRSIALIGARPELSVSQARAGGFDEALQGYT
GEVRRYQGEAFSRECGQRLMQQLIDDLGGLPDALVTTSYVLLQGVFDTLQ
ARPVDSRQLQLGTFGDNQLLDFLPLPVNAMAQQHGQIAATALELALAAIE
EKRYEPGVHAVGRTFKQRIS

Ligand information

• Ligand ID: F1X
• InChI: InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1
• InChIKey: RHKKZBWRNHGJEZ-ARQDHWQXSA-N
• SMILES:
  CACTVS 3.370: OC[CH]1O[C](O)(CO[P](O)(O)=O)[CH](O)[CH]1O
  ACDLabs 12.01: O=P(OCC1(O)OC(C(O)C1O)CO)(O)O
  OpenEye OEToolkits 1.7.0: C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)O
  OpenEye OEToolkits 1.7.0: C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)O
  CACTVS 3.370: OC[C@H]1O[C@](O)(CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
• Formula: C6 H13 O9 P
• Name: 1-O-phosphono-beta-D-fructofuranose;
  beta D-Fructose 1-phosphate;
  1-O-phosphono-beta-D-fructose;
  1-O-phosphono-D-fructose;
  1-O-phosphono-fructose
• ChEMBL: CHEMBL605021
• ZINC: ZINC000004095539
• PDB chain: 3o75 Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3o75 Fructose 1-phosphate is the preferred effector of the metabolic regulator Cra of Pseudomonas putida
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): N73 S75 Y76 D148 R149 R197 F220 S247 Y248 F273 G274 Q291 R322
• Binding residue (residue number reindexed from 1): N14 S16 Y17 D89 R90 R138 F161 S188 Y189 F214 G215 Q232 R263
• Annotation score: 4
• Binding affinity: MOAD: Kd=209nM

Gene Ontology

Molecular Function

• GO:0003677 DNA binding

Biological Process

• GO:0006355 regulation of DNA-templated transcription
• GO:0009750 response to fructose

External links

• PDB: RCSB:3o75, PDBe:3o75, PDBj:3o75
• PDBsum: 3o75
• PubMed: 21239488
• UniProt: Q88PQ6