Structure of PDB 6xwn Chain C Binding Site BS01

Receptor Information

>6xwn Chain C (length=423) Species: 69014 (Thermococcus kodakarensis KOD1)

RYLDYPVLWKILWGLVLGAVFGLIAGHFGYAGAVKTYIKPFGDLFVRLLK
MLVMPIVLASLVVGAASISPARLGRVGVKIVVYYLATSAMAVFFGLIVGR
LFNVGANVNLGSGTGKAIEAQPPSLVQTLLNIVPTNPFASLAKGEVLPVI
FFAIILGIAITYLMNRNEERVRKSAETLLRVFDGLAEAMYLIVGGVMQYA
PIGVFALIAYVMAEQGVRVVGPLAKVVGAVYTGLFLQIVITYFILLKVFG
IDPIKFIRKAKDAMITAFVTRSSSGTLPVTMRVAEEEMGVDKGIFSFTLP
LGATINMDGTALYQGVTVLFVANAIGHPLTLGQQLVVVLTAVLASIGTAG
VPGAGAIMLAMVLQSVGLDLTPGSPVALAYAMILGIDAILDMGRTMVNVT
GDLAGTVIVAKTEKELDESKWIS

Ligand information

• Ligand ID: TB1
• InChI: InChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1
• InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)COC(C(C(=O)O)N)C(=O)O
  CACTVS 3.341: N[CH]([CH](OCc1ccccc1)C(O)=O)C(O)=O
  OpenEye OEToolkits 1.5.0: c1ccc(cc1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O
  ACDLabs 10.04: O=C(O)C(N)C(OCc1ccccc1)C(=O)O
  CACTVS 3.341: N[C@@H]([C@H](OCc1ccccc1)C(O)=O)C(O)=O
• Formula: C11 H13 N O5
• Name: (3S)-3-(BENZYLOXY)-L-ASPARTIC ACID;
  D,L-THREO-BENZYLOXYASPARTATE
• ChEMBL: CHEMBL79140
• ZINC: ZINC000002506775
• PDB chain: 6xwn Chain C Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6xwn Structural ensemble of a glutamate transporter homologue in lipid nanodisc environment.
• Resolution: 3.47 Å
• Binding residue (original residue number in PDB): T317 A361 D398 R401 T402
• Binding residue (residue number reindexed from 1): T310 A354 D391 R394 T395
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0015293 symporter activity

Biological Process

• GO:0046942 carboxylic acid transport
• GO:0055085 transmembrane transport

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:6xwn, PDBe:6xwn, PDBj:6xwn
• PDBsum: 6xwn
• PubMed: 32081874
• UniProt: Q5JID0