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Structure of PDB 3mg3 Chain B Binding Site BS01

Receptor Information
>3mg3 Chain B (length=304) Species: 1148 (Synechocystis sp. PCC 6803) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTIDSARGIFPNTLAADVVPATIARFSQLNAEDQLALIWFAYLEMGKTLT
IAAPGAASMQLAENALKEIQAMGPLQQTQAMCDLANRADTPLCRTYASWS
PNIKLGFWYRLGELMEQGFVAPIPAGYQLSANANAVLATIQGLESGQQIT
VLLNAVVDMGFTKRIAEPVVPPQDTASRTKVSIEGVTNATVLNYMDNLNA
NDFDTLIELFTSDGALQPPFQRPIVGKENVLRFFREECQNLKLIPERGVT
EPAEDGFTQIKVTGKVQTPWFGGNVGMNIAWRFLLNPEGKIFFVAIDLLA
SPKE
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 chain3mg3 Chain B Residue 351 [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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PDB3mg3 Structural determinants underlying photoprotection in the photoactive orange carotenoid protein of cyanobacteria.
Resolution1.702 Å
Binding residue
(original residue number in PDB)		I40 Y44 L107 W110 Y111 G114 I151 T152 L155 Y201 L205 C245 W277 M284 W288 I303
Binding residue
(residue number reindexed from 1)		I38 Y42 L105 W108 Y109 G112 I149 T150 L153 Y194 L198 C238 W270 M277 W281 I296
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:3mg3, PDBe:3mg3, PDBj:3mg3
PDBsum3mg3
PubMed20368334
UniProtP74102|OCP_SYNY3 Orange carotenoid-binding protein (Gene Name=slr1963)

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