Structure of PDB 6gix Chain D Binding Site BS01

Receptor Information

>6gix Chain D (length=163) Species: 59292 (Lepidium virginicum)

EPVKDTNGNPLKIETRYFIQPASGGGLVPANVDLSHLCPLGIVRTSLPYQ
PGLPVTISTPNDVLTNTNIAITFDAPIWPCPSSKTWTVDSSSEEKYIITG
GDPKSGESFFRIEKYGNGKNTYKLVRYGKSVGSTKSLWGPALVLNDDDDS
DENAFPIKFREVD

Ligand information

• Ligand ID: CHL
• InChI: InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+4/p-1/b34-25+;/t32-,33-,36?,40?,51-;/m1./s1
• InChIKey: MWVCRINOIIOUAU-UYSPMESUSA-M
• SMILES:
  OpenEye OEToolkits 2.0.7: CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(C(=O)c8c7C)C(=O)OC)C)C=C)C=O
  OpenEye OEToolkits 2.0.7: CCC1=C(c2cc3c(c(c4n3[Mg]56[n+]2c1cc7n5c8c(c9[n+]6c(c4)C(C9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)[C@H](C(=O)c8c7C)C(=O)OC)C)C=C)C=O
  CACTVS 3.385: CCC1=C(C=O)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C6=[N+]5[Mg]47[N]8C(=CC1=[N+]27)C(=C9C(=O)[CH](C(=O)OC)C6=C89)C)c(C)c3C=C
  CACTVS 3.385: CCC1=C(C=O)C2=Cc3n4c(C=C5[C@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N@+]5[Mg]47[N@@]8C(=CC1=[N@+]27)C(=C9C(=O)[C@H](C(=O)OC)C6=C89)C)c(C)c3C=C
• Formula: C55 H70 Mg N4 O6
• Name: CHLOROPHYLL B
• PDB chain: 6gix Chain D Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6gix Chlorophyll a/b binding-specificity in water-soluble chlorophyll protein.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): V35 P36 A37 N38 L47 T52 S53 P91 W154
• Binding residue (residue number reindexed from 1): V28 P29 A30 N31 L40 T45 S46 P79 W138
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0004866 endopeptidase inhibitor activity

External links

• PDB: RCSB:6gix, PDBe:6gix, PDBj:6gix
• PDBsum: 6gix
• PubMed: 30297830
• UniProt: O04797