Structure of PDB 8xr6 Chain 2 Binding Site BS18

Receptor Information

>8xr6 Chain 2 (length=187) Species: 173977 (Chroomonas placoidea)

AVFPGQFSDSVPFLKQPTNLDGSYVGDVGFDPLGFSDVFDIRVLREAELK
HGRIAMLATLGMVVQDAYTFPFFDKVLPIPAHDVIVKSGGMSQILLWTSF
AEIFGGIALFQTIQGKRAPGDYSFDPLNLSANDLEKRERYALAEIKHSRL
AMLAFSGMVHQYFITNQGVIEQINNFRPINGFPDATF

Ligand information

• Ligand ID: IHT
• InChI: InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23,25,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
• InChIKey: UNJKJDIRJWIHLL-BQLQDKTLSA-N
• SMILES:
  CACTVS 3.385: CC(=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C
  CACTVS 3.385: CC(=C\C=C\C=C(C)\C=C\C=C(C)\C#CC1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C
  OpenEye OEToolkits 2.0.7: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C
  OpenEye OEToolkits 2.0.7: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C@H](CC2(C)C)O)C)/C)/C
• Formula: C40 H54 O
• Name: (1~{R})-3,5,5-trimethyl-4-[(3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol;
  Allobetaxanthin
• ZINC: ZINC000085925696
• PDB chain: 8xr6 Chain 2 Residue 314

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8xr6 Cryo-EM structure of cryptophyte photosystem II
• Resolution: 2.53 Å
• Binding residue (original residue number in PDB): H121 D122 F194 S195 F202
• Binding residue (residue number reindexed from 1): H82 D83 F155 S156 F163
• Annotation score: 1

External links

• PDB: RCSB:8xr6, PDBe:8xr6, PDBj:8xr6
• PDBsum: 8xr6