Structure of PDB 3mpq Chain A Binding Site BS01

Receptor Information

>3mpq Chain A (length=490) Species: 63363 (Aquifex aeolicus)

KREHWATRLGLILAMAGNAVGLGNFLRFPVQAAENGGGAFMIPYIIAFLL
VGIPLMWIEWAMGRYGGAQGHGTTPAIFYLLWRNRFAKILGVFGLWIPLV
VAIYYVYIESWTLGFAIKFLVGLVPEPDPDSILRPFKEFLYSYIGVPKGD
EPILKPSLFAYIVFLITMFINVSILIRGISKGIERFAKIAMPTLFCLAVF
LVIRVFLLETPNGTAADGLNFLWTPDFEKLKDPGVWIAAVGQIFFTLSLG
FGAIITYASYVRKDQDIVLSGLTAATLNEKAEVILGGSISIPAAVAFFGV
ANAVAIAKAGAFNLGFITLPAIFSQTAGGTFLGFLWFFLLFFAGLTSSIA
IMQPMIAFLEDELKLSRKHAVLWTAAIVFFSAHLVMFLNKSLDEMDFWAG
TIGVVFFGLTELIIFFWIFGADKAWEEINRGGIIKVPRIYYYVMRYITPA
FLAVLLVVTHWTVWITRFYIIGLFLFLTFLVFLAERRRNH

Ligand information

• Ligand ID: LEU
• InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
• InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)C[C@@H](C(=O)O)N
  CACTVS 3.341: CC(C)C[C@H](N)C(O)=O
  OpenEye OEToolkits 1.5.0: CC(C)CC(C(=O)O)N
  ACDLabs 10.04: O=C(O)C(N)CC(C)C
  CACTVS 3.341: CC(C)C[CH](N)C(O)=O
• Formula: C6 H13 N O2
• Name: LEUCINE
• ChEMBL: CHEMBL291962
• DrugBank: DB00149
• ZINC: ZINC000003645145
• PDB chain: 3mpq Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3mpq Structural origins of nitroxide side chain dynamics on membrane protein alpha-helical sites.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): N21 A22 G24 G26 Y108 F253 T254 F259
• Binding residue (residue number reindexed from 1): N18 A19 G21 G23 Y105 F245 T246 F251
• Annotation score: 4

Gene Ontology

Biological Process

• GO:0035725 sodium ion transmembrane transport

Cellular Component

• GO:0005886 plasma membrane
• GO:0016020 membrane

External links

• PDB: RCSB:3mpq, PDBe:3mpq, PDBj:3mpq
• PDBsum: 3mpq
• PubMed: 20964375
• UniProt: O67854