Structure of PDB 7ekr Chain A Binding Site BS01

Receptor Information
>7ekr Chain A (length=307) Species: 2778207 (Gloeocapsa sp. PCC 7513) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTIDSARNIFPNTLSADAVPATIARFSQLSAEDQLALVWFAYLEMGKTIT
IAAPGAASMVFAEKTMNEVRQMTPLEQTQVMCDLTNRADTPISRIYSTWS
ANIKLGFWYQLGQWMEDGSVAPIPKGYQLSANASAVLEAIKKLEDGQQIT
VLRNCVVDMGFDTSKMGTYTKVAEPVVPPKEMSERTKVSIDGVTNPTVLS
YMDNLNANDFDVLINLFTPDGALQPPFQRPIVGKDAVLRFFKEECQNLKL
LPEKGVSEPAQDGFTQIKITGKVQTPWFGAGVGMNMAWRFLINPEGKIFF
VAIDLLA
Ligand information
Ligand ID45D
InChIInChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChIKeyFDSDTBUPSURDBL-DKLMTRRASA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C
CACTVS 3.385CC(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C
OpenEye OEToolkits 1.9.2CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C
ACDLabs 12.01O=C2C(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C(=O)CCC1(C)C)C)C)C)C)C)C(C)(C)CC2)C
OpenEye OEToolkits 1.9.2CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C
FormulaC40 H52 O2
Namebeta,beta-carotene-4,4'-dione;
Isomer of Canthaxanthin
ChEMBLCHEMBL1329004
DrugBank
ZINCZINC000017653971
PDB chain7ekr Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ekr The Mechanism of Colour Absorption in the Lit-form of Orange Carotenoid Protein
Resolution2.17 Å
Binding residue
(original residue number in PDB)		L37 V40 W41 Y44 L107 W110 Y111 I151 R155 Y203 L207 C247 V275 T277 W279 W290 I305
Binding residue
(residue number reindexed from 1)		L35 V38 W39 Y42 L105 W108 Y109 I149 R153 Y201 L205 C245 V273 T275 W277 W288 I303
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0031404 chloride ion binding
Biological Process
GO:0016037 light absorption
Cellular Component
GO:0009579 thylakoid
GO:0016020 membrane
GO:0030089 phycobilisome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ekr, PDBe:7ekr, PDBj:7ekr
PDBsum7ekr
PubMed37587751
UniProtA0A7M3UF22

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