Structure of PDB 8a0h Chain A Binding Site BS01

Receptor Information
>8a0h Chain A (length=324) Species: 1183438 (Gloeobacter kilaueensis JS1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHMPFTLASAQAIFAGVAPSRIPAILAEFNRLSIEDRLGLLWFAYTETGR
SITRAALGAASMSLVENLLNEIKQKSRAEQTQVMIDIASRADTPISRSYG
YFSANTKLGFWYQLAEWMAQGLVAPAPKDYQLSSAANDLFNTIKKLDGGQ
QIQVLRDIVVNMGFDASVAPAPAPKAEEFQFERTEPVVSGLKVDGINDPT
PLAYFEAMNRDDFETAVNLFAEDGALQPPFQKPIVGREAILKYMREEAQG
LNMRPAQGIAEVLPDGSKQLRVTGKVQTPWFGVNVAMNLAWRFALNPDGK
IFFVAIDMLGSPEELLNLRPPSYR
Ligand information
Ligand IDECH
InChIInChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
InChIKeyQXNWZXMBUKUYMD-QQGJMDNJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1=C(C(CCC1)(C)C)/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
CACTVS 3.370CC(=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)CCCC2(C)C
CACTVS 3.370CC(=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)CCCC2(C)C
OpenEye OEToolkits 1.7.0CC1=C(C(CCC1)(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
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)CCCC1(C)C)C)C)C)C)C(C)(C)CC2)C
FormulaC40 H54 O
Namebeta,beta-caroten-4-one;
echinenone
ChEMBL
DrugBank
ZINCZINC000004097703
PDB chain8a0h Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8a0h A primordial Orange Carotenoid Protein: Structure, photoswitching activity and evolutionary aspects.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		Y43 L106 W109 Y110 I150 R154 Y202 Y241 A246 M251 F279 M285 L287 W289 I304
Binding residue
(residue number reindexed from 1)		Y45 L108 W111 Y112 I152 R156 Y204 Y243 A248 M253 F281 M287 L289 W291 I306
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:8a0h, PDBe:8a0h, PDBj:8a0h
PDBsum8a0h
PubMed36165868
UniProtU5QHX0

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