Structure of PDB 3x3b Chain A Binding Site BS01

Receptor Information

>3x3b Chain A (length=271) Species: 308116 (Dokdonia eikasta)

LGNANFENFIGATEGFSEIAYQFTSHILTLGYAVMLAGLLYFILTIKNVD
KKFQMSNILSAVVMVSAFLLLYAQAQNWTSSFTFNEEVGRYFLDPSGDLF
NNGYRYLNWLIDVPMLLFQILFVVSLTTSKFSSVRNQFWFSGAMMIITGY
IGQFYEVSNLTAFLVWGAISSAFFFHILWVMKKVINEGKEGISPAGQKIL
SNIWILFLISWTLYPGAYLMPYLTGVDGFLYSEDGVMARQLVYTIADVSS
KVIYGVLLGNLAITLSKNKEL

Ligand information

• Ligand ID: RET
• InChI: InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
• InChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-N
• SMILES:
  CACTVS 3.370: CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
  ACDLabs 12.01: O=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C
  OpenEye OEToolkits 1.7.0: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
  OpenEye OEToolkits 1.7.0: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C
  CACTVS 3.370: CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
• Formula: C20 H28 O
• Name: RETINAL
• ChEMBL: CHEMBL81379
• ZINC: ZINC000004228262
• PDB chain: 3x3b Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3x3b Structural basis for Na(+) transport mechanism by a light-driven Na(+) pump
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): W113 L120 M149 S174 S175 F178 W215 Y218 P219 Y222 S254 K255
• Binding residue (residue number reindexed from 1): W109 L116 M145 S170 S171 F174 W211 Y214 P215 Y218 S250 K251
• Annotation score: 4

Gene Ontology

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:3x3b, PDBe:3x3b, PDBj:3x3b
• PDBsum: 3x3b
• PubMed: 25849775
• UniProt: N0DKS8