Structure of PDB 1sw1 Chain B Binding Site BS03

Receptor Information

>1sw1 Chain B (length=270) Species: 224325 (Archaeoglobus fulgidus DSM 4304)

ERVVIGSKPFNEQYILANMIAILLEENGYKAEVKEGLGGTLVNYEALKRN
DIQLYVEYTGTAYNVILRKQPPELWDQQYIFDEVKKGLLEADGVVVAAKL
GFRDDYALAVRADWAEENGVEKISDLAEFADQLVFGSDPEFASRPDGLPQ
IKKVYGFEFKEVKQMEPTLMYEAIKNKQVDVIPAYTTDSRVDLFNLKILE
DDKGALPPYDAIIIVNGNTAKDEKLISVLKLLEDRIDTDTMRALNYQYDV
EKKDAREIAMSFLKEQGLVK

Ligand information

• Ligand ID: PBE
• InChI: InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1
• InChIKey: CMUNUTVVOOHQPW-LURJTMIESA-O
• SMILES:
  OpenEye OEToolkits 1.5.0: C[N+]1(CCCC1C(=O)O)C
  ACDLabs 10.04: O=C(O)C1[N+](C)(C)CCC1
  CACTVS 3.341: C[N+]1(C)CCC[C@H]1C(O)=O
  OpenEye OEToolkits 1.5.0: C[N+]1(CCC[C@H]1C(=O)O)C
  CACTVS 3.341: C[N+]1(C)CCC[CH]1C(O)=O
• Formula: C7 H14 N O2
• Name: 1,1-DIMETHYL-PROLINIUM;
  PROLINE BETAINE
• ZINC: ZINC000002528042
• PDB chain: 1sw1 Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1sw1 Structural basis for the binding of compatible solutes by ProX from the hyperthermophilic archaeon Archaeoglobus fulgidus.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): K13 Y63 T66 D109 Y111 R149 Y190 Y214
• Binding residue (residue number reindexed from 1): K8 Y58 T61 D104 Y106 R144 Y185 Y209
• Annotation score: 1
• Binding affinity: MOAD: Kd=50nM

Gene Ontology

Molecular Function

• GO:0022857 transmembrane transporter activity
• GO:0046872 metal ion binding

Biological Process

• GO:0055085 transmembrane transport

Cellular Component

• GO:0043190 ATP-binding cassette (ABC) transporter complex

External links

• PDB: RCSB:1sw1, PDBe:1sw1, PDBj:1sw1
• PDBsum: 1sw1
• PubMed: 15308642
• UniProt: O29280