Structure of PDB 3mg2 Chain A Binding Site BS01

Receptor Information
>3mg2 Chain A (length=301) Species: 1148 (Synechocystis sp. PCC 6803) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIDSARGIFPNTLAADVVPATIARFSQLNAEDQLALIWFASLEMGKTLTI
AAPGAASMQLAENALKEIQAMGPLQQTQAMCDLANRADTPLCRTYASWSP
NIKLGFWYRLGELMEQGFVAPIPAGYQLSANANAVLATIQGLESGQQITV
LRNAVVDMGFIAEPVVPPQDTASRTKVSIEGVTNATVLNYMDNLNANDFD
TLIELFTSDGALQPPFQRPIVGKENVLRFFREECQNLKLIPERGVTEPAE
DGFTQIKVTGKVQTPWFGGNVGMNIAWRFLLNPEGKIFFVAIDLLASPKE
L
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 chain3mg2 Chain A Residue 351 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mg2 Structural determinants underlying photoprotection in the photoactive orange carotenoid protein of cyanobacteria.
Resolution2.653 Å
Binding residue
(original residue number in PDB)		I40 L107 W110 Y111 T152 R155 Y201 L205 C245 L248 L250 T275 W277 F278 M284 W288 I303
Binding residue
(residue number reindexed from 1)		I37 L104 W107 Y108 T149 R152 Y190 L194 C234 L237 L239 T264 W266 F267 M273 W277 I292
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:3mg2, PDBe:3mg2, PDBj:3mg2
PDBsum3mg2
PubMed20368334
UniProtP74102|OCP_SYNY3 Orange carotenoid-binding protein (Gene Name=slr1963)

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