Structure of PDB 5c5e Chain A Binding Site BS03

Receptor Information
>5c5e Chain A (length=284) Species: 1140 (Synechococcus elongatus PCC 7942 = FACHB-805) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLSQIAICIWVESTAILQDCQRALSADRYQLQVCESGEMLLEYAQTHRDQ
IDCLILVAANPSFRAVVQQLCFEGVVVPAIVVGDRDSEDPDEPAKEQLYH
SAELHLGIHQLEQLPYQVDAALAEFLRLAPVETMADHIMLMGANHDPELS
SQQRDLAQRLQERLGYLGVYYKRDPDRFLRNLPAYESQKLHQAMQTSYRE
IVLSYFSPNSNLNQSIDNFVNMAFFADVPVTKVVEIHMELMDEFAKKLRV
EGRSEDILLDYRLTLIDVIAHLCEMYRRSIPRET
Ligand information
Ligand ID52M
InChIInChI=1S/C21H13NO6S/c23-11-2-5-14-17(8-11)28-18-9-12(24)3-6-15(18)19(14)13-4-1-10(22-21(27)29)7-16(13)20(25)26/h1-9,23H,(H,25,26)(H2,22,27,29)
InChIKeyYMGUTVDFHHFZIJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(NC(S)=O)ccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
ACDLabs 12.01SC(=O)Nc1cc(C(O)=O)c(cc1)C3=C2C=CC(C=C2Oc4c3ccc(c4)O)=O
OpenEye OEToolkits 1.9.2c1cc(c(cc1NC(=O)S)C(=O)O)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O
FormulaC21 H13 N O6 S
Name2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(sulfanylcarbonyl)amino]benzoic acid
ChEMBL
DrugBank
ZINCZINC000263621286
PDB chain5c5e Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5c5e Protein-Protein Interactions in the Cyanobacterial Circadian Clock: Structure of KaiA Dimer in Complex with C-Terminal KaiC Peptides at 2.8 angstrom Resolution.
Resolution2.82 Å
Binding residue
(original residue number in PDB)		N213 D217
Binding residue
(residue number reindexed from 1)		N213 D217
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0042802 identical protein binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007623 circadian rhythm
GO:0009649 entrainment of circadian clock
GO:0042753 positive regulation of circadian rhythm
GO:0048511 rhythmic process
GO:0051776 detection of redox state

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5c5e, PDBe:5c5e, PDBj:5c5e
PDBsum5c5e
PubMed26200123
UniProtQ79PF6|KAIA_SYNE7 Circadian clock oscillator protein KaiA (Gene Name=kaiA)

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