Structure of PDB 8wck Chain 3 Binding Site BS13

Receptor Information

>8wck Chain 3 (length=170) Species: 240364 (Chaetoceros neogracilis)

SEIELGVTEPLGVYDPLGWLESEPEAFERRRAVERKHGRVAMAAVVGTIV
HNNHIVFDGYLSPSNNLKFSDIPTGVDGIRAIPTAGLAQILAFFALVELA
WMPASKYDGDYGVGYFGTDIKDPEEKARKLNVELNNGRAAMMGIMGNMVA
EVLTGQTMYEQYASGHISPF

Ligand information

• Ligand ID: KC1
• InChI: InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,10-14,31H,1,9H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b11-10+,22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1
• InChIKey: DGNIJJSSARBJSH-QIEHNWLWSA-L
• SMILES:
  ACDLabs 12.01: N16C=3C(=C(C1=CC=7C(=C(C(=Cc2n(c5c(c2C)C(C(C(=O)OC)C5=C4C(=C(C(C=3)=N4)C)\C=C\C(=O)O)=O)[Mg]6)N=7)CC)C)\C=C)C
  CACTVS 3.385: CCC\1=C(C)C/2=NC\1=C\c3n4[Mg][N@]/5\C(=C/C6=NC(=C\7[C@@H](C(=O)OC)C(=O)c(c3C)c4\7)/C(=C6C)/C=C/C(O)=O)C(=C(C=C)C/5=C/2)C
  OpenEye OEToolkits 2.0.6: CCC\1=C(c2/cc\3/c(c(c4/n3[Mg]n5c(/cc1\n2)c(c6c5/c(c/7\nc(\c4)C(=C7/C=C/C(=O)O)C)/[C@H](C6=O)C(=O)OC)C)C)C=C)C
  CACTVS 3.385: CCC1=C(C)C2=NC1=Cc3n4[Mg][N]5C(=CC6=NC(=C7[CH](C(=O)OC)C(=O)c(c3C)c47)C(=C6C)C=CC(O)=O)C(=C(C=C)C5=C2)C
  OpenEye OEToolkits 2.0.6: CCC1=C(c2cc3c(c(c4n3[Mg]n5c(cc1n2)c(c6c5c(c7nc(c4)C(=C7C=CC(=O)O)C)C(C6=O)C(=O)OC)C)C)C=C)C
• Formula: C35 H30 Mg N4 O5
• Name: Chlorophyll c1
• PDB chain: 8wck Chain 3 Residue 312

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8wck Structural and spectroscopic insights into fucoxanthin chlorophyll a/c-binding proteins of diatoms in diverse oligomeric states.
• Resolution: 2.71 Å
• Binding residue (original residue number in PDB): R59 K66 H67 L121 A125 E128 L129 A134 Y137
• Binding residue (residue number reindexed from 1): R29 K36 H37 L91 A95 E98 L99 A104 Y107
• Annotation score: 1

External links

• PDB: RCSB:8wck, PDBe:8wck, PDBj:8wck
• PDBsum: 8wck
• PubMed: 39030906
• UniProt: A0A679BXP6