Structure of PDB 4tl3 Chain A Binding Site BS01

Receptor Information

>4tl3 Chain A (length=216) Species: 103690 (Nostoc sp. PCC 7120 = FACHB-418)

MNLESLLHWIYVAGMTIGALHFWSLSRNPRGVPQYEYLVAMFIPIWSGLA
YMAMAIIAHYARYIDWMVTTPLLLLSLSWTAMQFIKKDWTLIGFLMSTQI
VVITSGLIADLSERDWVRYLWYICGVCAFLIILWGIWNPLRAKTRTQSSE
LANLYDKLVTYFTVLWIGYPIVWIIGPSGFGWINQTIDTFLFCLLPFFSK
VGFSFLELHGLRNLND

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: 4tl3 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4tl3 Mechanistic insights from the crystal structure of an inward proton-transportingAnabaena sensory rhodopsin mutant
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): W76 T80 V112 G116 Y132 G135 W176 Y179 P180 W183 K210
• Binding residue (residue number reindexed from 1): W66 T70 V102 G106 Y122 G125 W166 Y169 P170 W173 K200
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0005216 monoatomic ion channel activity

Biological Process

• GO:0006811 monoatomic ion transport

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:4tl3, PDBe:4tl3, PDBj:4tl3
• PDBsum: 4tl3
• UniProt: Q8YSC4