Structure of PDB 4nq8 Chain A Binding Site BS01

Receptor Information

>4nq8 Chain A (length=300) Species: 257310 (Bordetella bronchiseptica RB50)

TTLKMAYALSTSSHYGAGAEAFAKSIEGASGGKYKVQQFANSALGGEREV
IEGLQIGTIDLAIVSTGATLNFVPETGVFDIPFLLRDLPHARAVLDSKIG
QDMLAKFPDRGIIALAWGEQGFRHLTNNVRPVKTPADAKGLKIRTTENPI
HITAFRQIGILPTPMAWPEVATALQQGTIDGQENPLSVITSAKLSQLQKY
LSLTGHVYGPALVLMSANVYNGLSDAEKASFKAAGKDSAQAMRAYVDNIE
QTGVEQLKKEGMEVSEVDRAAFAAAVEPAYAEYYKKFDKQLIQSIRDTKA

Ligand information

• Ligand ID: PAF
• InChI: InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1
• InChIKey: OTOIIPJYVQJATP-BYPYZUCNSA-M
• SMILES:
  CACTVS 3.341: CC(C)(CO)[CH](O)C([O-])=O
  OpenEye OEToolkits 1.5.0: CC(C)(CO)C(C(=O)[O-])O
  OpenEye OEToolkits 1.5.0: CC(C)(CO)[C@H](C(=O)[O-])O
  CACTVS 3.341: CC(C)(CO)[C@@H](O)C([O-])=O
  ACDLabs 10.04: O=C([O-])C(O)C(C)(C)CO
• Formula: C6 H11 O4
• Name: PANTOATE;
  2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE
• DrugBank: DB01930
• PDB chain: 4nq8 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4nq8 Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): Y40 E72 S90 Q145 R148 R169 T171 W192 N209
• Binding residue (residue number reindexed from 1): Y15 E47 S65 Q120 R123 R144 T146 W167 N184
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0055085 transmembrane transport

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space

External links

• PDB: RCSB:4nq8, PDBe:4nq8, PDBj:4nq8
• PDBsum: 4nq8
• PubMed: 25540822
• UniProt: A0A0H3LPK2