Structure of PDB 4pak Chain A Binding Site BS01

Receptor Information

>4pak Chain A (length=304) Species: 391735 (Verminephrobacter eiseniae EF01-2)

MAAQTTMRINISTAQNSHQGVAIDTFAKEVEKRTGGRYKVQTFYNAALGA
ERESVEAVQLGTHELTFSSSGPIPNFVPETKILDVPFLFRDKAHARAVLD
GPIGQELLTRFDGKGFKALAWAENGFRHMSNSKRAVKEPGDLKGLKMRTM
ENPVHIAAYKGFGIVTTPMAFSEVFTALQQGTVDGQENPLSVIISAKFDQ
VQKHLTLTGHVYSPALFLMNKALFDKLPAADQQAFIDAARQGAKLNRARV
DEDDAKGVADLRAKGMTVIDNIDKARFVAALAPVNAQFEKQFGKAALEQI
RSAQ

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: 4pak Chain A Residue 407

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4pak Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
• Resolution: 1.2 Å
• Binding residue (original residue number in PDB): Q50 E82 N155 R158 R179 M181 F202 N219 V223
• Binding residue (residue number reindexed from 1): Q19 E51 N124 R127 R148 M150 F171 N188 V192
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0055085 transmembrane transport

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space

External links

• PDB: RCSB:4pak, PDBe:4pak, PDBj:4pak
• PDBsum: 4pak
• PubMed: 25540822
• UniProt: A1WPV4|DCTP_VEREI Solute-binding protein Veis_3954 (Gene Name=Veis_3954)