Structure of PDB 8pyh Chain A Binding Site BS01

Receptor Information
>8pyh Chain A (length=314) Species: 1173022 (Crinalium epipsammum PCC 9333) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMTFTIDSARSIFPNTQVADAIPATVAAFNQLSAEDQLALLWFAYTEMG
TTITPAAMSAANMIFAENTLNEIKQMPALDQSQVMCDLVNQADSPLCRTY
SSFGMNVKLGFWYQLSEWMKEGIVAPIPEGYKLSEDGSDVLEAIRQLEGG
QQLSVLRDIVVNMGYVKKVKEPVVPPKDLASRSKSSIEGIDNPTVLSYMD
NMNAFDFQAAVALFAEDGALKPPFEEPIVGKENILAYMNEQCYGLKLTPQ
QGVSESAAGEFTQVKVTGRVQSPWFGDNVGLNLAWRFLLNPQGEIFLVAI
DVLASPKELMNLGL
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 chain8pyh 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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PDB8pyh Structural framework for the understanding spectroscopic and functional signatures of the cyanobacterial Orange Carotenoid Protein families.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L37 W41 Y44 L107 W110 Y111 S114 L151 S152 Y201 Y240 L250 V273 W277 F278 L284 W288 I303
Binding residue
(residue number reindexed from 1)		L39 W43 Y46 L109 W112 Y113 S116 L153 S154 Y198 Y237 L247 V270 W274 F275 L281 W285 I300
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8pyh, PDBe:8pyh, PDBj:8pyh
PDBsum8pyh
PubMed37939760
UniProtK9VSN3

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