Structure of PDB 4xb4 Chain A Binding Site BS01

Receptor Information
>4xb4 Chain A (length=137) Species: 1111708 (Synechocystis sp. PCC 6803 substr. Kazusa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVPATIARFSQLNAEDQLALIWFAYLEMGKTSMQLAENALKEIQAMGPLQ
QTQAMCDLANRADTPLCRTYASWSPNIKLGFWYRLGELMEQGFVAPIPAG
YQLSANANAVLATIQGLESGQQITVLRNAVVDMGFTA
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 chain4xb4 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xb4 PHOTOSYNTHESIS. A 12 angstrom carotenoid translocation in a photoswitch associated with cyanobacterial photoprotection.
Resolution1.544 Å
Binding residue
(original residue number in PDB)		E34 L37 I40 W41 Y44 M47 M83 N104 W110 M117 I125 P126 Y129
Binding residue
(residue number reindexed from 1)		E15 L18 I21 W22 Y25 M28 M55 N76 W82 M89 I97 P98 Y101
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:0030089 phycobilisome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4xb4, PDBe:4xb4, PDBj:4xb4
PDBsum4xb4
PubMed26113721
UniProtP74102|OCP_SYNY3 Orange carotenoid-binding protein (Gene Name=slr1963)

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