Structure of PDB 8bef Chain y Binding Site BS03

Receptor Information
>8bef Chain y (length=265) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGTLGRAIYTVGNWIRGTGQALDRVGSLLQGSHRIEEHLSRHRTLMNVFD
KSPLVDKDVFVAPSASVIGDVQIGKGSSIWYGCVLRGDVNNISVGSGTNI
QDNTLVHVAKTNISGKVLPTLIGDNVTVGHSAVIHGCTVEDDAFVGMGAT
LLDGVVVEKHAMVAAGSLVKQNTRIPSGEVWGGNPAKFMRKLTDEEIVYI
SQSAKNYINLAQIHASENSKSFEQIEVERALRKKYARKDEDYDSMLGITR
ETPPELILPDNVLPG
Ligand information
Ligand IDBCO
InChIInChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1
InChIKeyCRFNGMNYKDXRTN-CITAKDKDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.385CCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.4CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.385CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=P(O)(O)OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(OP(=O)(O)OCC(C)(C(O)C(=O)NCCC(=O)NCCSC(=O)CCC)C)(O)=O
FormulaC25 H42 N7 O17 P3 S
NameButyryl Coenzyme A;
S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} butanethioate (non-preferred name)
ChEMBL
DrugBank
ZINCZINC000008551126
PDB chain8bef Chain y Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8bef Cryo-EM structure of the respiratory I + III 2 supercomplex from Arabidopsis thaliana at 2 angstrom resolution.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		F144 G146 M147 A164 A165 R190 S203
Binding residue
(residue number reindexed from 1)		F144 G146 M147 A164 A165 R190 S203
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.-
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0005515 protein binding
GO:0016829 lyase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
Biological Process
GO:0009853 photorespiration
GO:0009901 anther dehiscence
GO:0070207 protein homotrimerization
GO:2000377 regulation of reactive oxygen species metabolic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0016020 membrane
GO:0031966 mitochondrial membrane
GO:0045271 respiratory chain complex I

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8bef, PDBe:8bef, PDBj:8bef
PDBsum8bef
PubMed36585502
UniProtQ9C6B3|GCA2_ARATH Gamma carbonic anhydrase 2, mitochondrial (Gene Name=GAMMACA2)

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