Structure of PDB 8cav Chain A Binding Site BS02

Receptor Information
>8cav Chain A (length=860) Species: 2020 (Thermomonospora curvata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATPTEQELRAELTGPVTGAGRQIHARGVWLAVDDPAFHLPRQGWKIHLSA
RPATLQETIRRMLPAVLAVPCHFKVVRSGRHLQDLNSANNHPGSIGKAVT
IYPSPEDVAPLARRLAEDLAGMAGPRICSDRRVRPDAPVYYRYGPFHPCY
DINDDGDLELVVTDPQGNTHPGAADDSFWQPHWSPDPLTGATPHPAPSDG
PAAPVLLGGRYRVVRGLTRNGKGCVYRAIDTTDNRPVIIKEARAHVNEDT
LGRDSRLRLRNERYVLHLLRDLDDVPKVIDHFRHEDREYLAITDLGALAL
GQDVAENGLYVADPAPPGRSLRALATALLELLDHVHRRGVLVRDLTPTNV
VLDDATGRPRLVDFEISHAEDPQLYGWTPGYSPPEQERDEPATVEADYYS
LGATLFYAATGLPPTWMTGDPGNHDPRRAAEVLAGRGGMSGTILGLLDPD
PARRRAAADDIRAGRFTDAPPPPPPSARQRARRLAAAIAHSLTELSRHAA
DLMSGKDFTGGLVGSPINLYRGAAGMGMELLRHDEPSRALARGLAYWTGG
FRALRNGRPGLYTGDTGIAVFIAEAGATLGDETLLKIAEPLARPVLSRIT
ATDQHTGLAGIGTGQLLLWRLTKDAGRLELADACARRLLARDLTAELQEN
PPDYADCGAVSRTLGFAHGLAGIVHFLRDHHAATGETATEAALHKGCDTL
LEHLPPLLEAARAVSAKPMHASFCQGLAGIGAALARTGRDLGADDHLQAA
REAAAACLELAPRMYALTQCCGLAGIGELFLDLCQITGDRTYAQWADRIA
DLILARAGGSPEAPVFPDTSLHGSSGGWSIGTSGVVSFLRRLGDPAAPRL
WLDPPAGTAR
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain8cav Chain A Residue 1003 [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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PDB8cav Discovery of the Lanthipeptide Curvocidin and Structural Insights into its Trifunctional Synthetase CuvL.
Resolution2.87 Å
Binding residue
(original residue number in PDB)		K227 V230 K245 T298 L300 T353 V356 V367 D368
Binding residue
(residue number reindexed from 1)		K222 V225 K240 T293 L295 T348 V351 V362 D363
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
GO:0031179 peptide modification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8cav, PDBe:8cav, PDBj:8cav
PDBsum8cav
PubMed37014271
UniProtD1A2F7

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