Structure of PDB 4xb5 Chain A Binding Site BS01

Receptor Information
>4xb5 Chain A (length=313) 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]
PFTIDSARGIFPNTLAADVVPATIARFSQLNAEDQLALIWFAYLEMGKTL
TIAAPGAASMQLAENALKEIQAMGPLQQTQAMCDLANRADTPLCRTYASW
SPNIKLGFWYRLGELMEQGFVAPIPAGYQLSANANAVLATIQGLESGQQI
TVLRNAVVDMGFTAGKDGKRIAEPVVPPQDTASRTKVSIEGVTNATVLNY
MDNLNANDFDTLIELFTSDGALQPPFQRPIVGKENVLRFFREECQNLKLI
PERGVTEPAEDGFTQIKVTGKVQTPWFGGNVGMNIAWRFLLNPEGKIFFV
AIDLLASPKELLN
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 chain4xb5 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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PDB4xb5 PHOTOSYNTHESIS. A 12 angstrom carotenoid translocation in a photoswitch associated with cyanobacterial photoprotection.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		I40 W41 Y44 L107 W110 Y111 I151 T152 R155 Y201 L205 C245 L250 W277 M284 W288 I303
Binding residue
(residue number reindexed from 1)		I39 W40 Y43 L106 W109 Y110 I150 T151 R154 Y200 L204 C244 L249 W276 M283 W287 I302
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0009881 photoreceptor activity
GO:0031404 chloride ion binding
Biological Process
GO:0016037 light absorption
Cellular Component
GO:0009579 thylakoid
GO:0016020 membrane
GO:0030089 phycobilisome
GO:0031676 plasma membrane-derived thylakoid membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4xb5, PDBe:4xb5, PDBj:4xb5
PDBsum4xb5
PubMed26113721
UniProtP74102|OCP_SYNY3 Orange carotenoid-binding protein (Gene Name=slr1963)

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