Structure of PDB 8fpj Chain A Binding Site BS01

Receptor Information
>8fpj Chain A (length=1345) Species: 162145 (human metapneumovirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVNVYLPDSYLKGVISFSETNAIGSCLLKRPYLKNDNTAKVAIENPVIEH
VRLKNAVNSKMKISDYKVVEPVNMQHEIMKNVHSCELTLLKQFLTRSKNI
STLKLNMICDWLQLKSILSFIDVEFIPSWVSNWFSNWYNLNKLILEFRRE
EVIRTGSILCRSLGKLVFIVSSYGCIVKSNKSKRVSFFTYNQLLTWKDVM
LSRFNANFCIWVSNSLNENQEGLGLRSNLQGMLTNKLYETVDYMLSLCCN
EGFSLVKEFEGFIMSEILRITEHAQFSTRFRNTLLNGLTDQLTKLKNKNR
LRVHSTVLENNDYPMYEVVLKLLGDTLRCIKLLINKNLENAAELYYIFRI
FGHPMVDERDAMDAVKLNNEITKILRLESLTELRGAFILRIIKGFVDNNK
RWPKIKNLKVLSKRWTMYFKAKNYPSQLELSEQDFLELAAIQFEQEFSVP
EKTNLEMVLNDKAISPPKRLIWSVYPKNYLPETIKNRYLEETFNASDSLK
TRRVLEYYLKDNKFDQKELKSYVVRQEYLNDKEHIVSLTGKERELSVGRM
FAMQPGKQRQIQILAEKLLADNIVPFFPETLTKYGDLDLQRIMYIARASI
VTDLSKFNQAFRYETTAICADVADELHGTQSLFCWLHLIVPMTTMICAYR
HAPPETKGEYDIDKIEEQSGLYRYHMGGIEGWCQKLWTMEAISLLDVVSV
KTRCQMTSLLNGDNQSIDVSKPVKLSEGLDEVKADYRLAVKMLKEIRDAY
RNIGHKLKEGETYISRDLQFISKVIQSEGVMHPTPIKKVLRVGPWINTIL
DDIKTSAESIGSLCQELEFRGESIIVSLILRNFWLYNLYMHESKQHPLAG
KQLFKQLNKTLTSVQRFFEIKRENEVVDLWMNIPMQFGGGDPVVFYRSFY
RRTPDFLTEAISHVDILLKISANIKNETKVSFFKALLSIEKNERATLTTL
MRDPQAVGSERQAKVTSDINRTAVTSILSLSPNQLFSDSAIHYSRNEEEV
GIIAENITPVYPHGLRVLYESLPFHKAEKVVNMISGTKSITNLLQRTSAI
NGEDIDRAVSMMLENLGLLSRILSVVVDSIEIPIKSNGRLICCQISRTLR
ETSWNNMEIVGVTSPSITTCMDVIYATSSHLKGIIIEKFSTDRTTRGQRG
PKSPWVGSSTQEKKLVPVYNRQILSKQQREQLEAIGKMRWVYKGTPGLRR
LLNKICLGSLGISYKCVKPLLPRFMSVNFLHRLSVSSRPMEFPASVPAYR
TTNYHFDTSPINQALSERFGNEDINLVFQNAISCGISIMSVVEQLTGRSP
KQLVLIPQLEEIDIMPPPVFQGKFNYKLVDKITSDQHIFSPDKID
Ligand information
Ligand IDY6L
InChIInChI=1S/C26H27FN4O4/c1-26(2,28)17-13-20(15-4-7-18(27)8-5-15)29-21(14-17)25(33)31-30-24(32)16-6-11-22(23(12-16)34-3)35-19-9-10-19/h4-8,11-14,19H,9-10,28H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyRLLFSRLPEMDZNU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(c1cc(nc(c1)C(=O)NNC(=O)c2ccc(c(c2)OC)OC3CC3)c4ccc(cc4)F)N
CACTVS 3.385COc1cc(ccc1OC2CC2)C(=O)NNC(=O)c3cc(cc(n3)c4ccc(F)cc4)C(C)(C)N
ACDLabs 12.01O=C(NNC(=O)c1ccc(OC2CC2)c(OC)c1)c1cc(cc(n1)c1ccc(F)cc1)C(C)(C)N
FormulaC26 H27 F N4 O4
Name4-(2-aminopropan-2-yl)-N'-[4-(cyclopropyloxy)-3-methoxybenzoyl]-6-(4-fluorophenyl)pyridine-2-carbohydrazide
ChEMBL
DrugBank
ZINC
PDB chain8fpj Chain A Residue 9901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8fpj Conserved allosteric inhibitory site on the respiratory syncytial virus and human metapneumovirus RNA-dependent RNA polymerases.
Resolution2.74 Å
Binding residue
(original residue number in PDB)		H1263 R1270 I1293 N1294 L1297 D1305 I1306 N1307 L1308 F1310
Binding residue
(residue number reindexed from 1)		H1231 R1238 I1261 N1262 L1265 D1273 I1274 N1275 L1276 F1278
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.375: NNS virus cap methyltransferase.
2.7.7.48: RNA-directed RNA polymerase.
2.7.7.88: GDP polyribonucleotidyltransferase.
3.6.1.-
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0003968 RNA-dependent RNA polymerase activity
GO:0004482 mRNA 5'-cap (guanine-N7-)-methyltransferase activity
GO:0005524 ATP binding
GO:0008168 methyltransferase activity
GO:0016787 hydrolase activity
GO:0034062 5'-3' RNA polymerase activity
GO:0046872 metal ion binding
Biological Process
GO:0001172 RNA-templated transcription
GO:0006370 7-methylguanosine mRNA capping
GO:0032259 methylation
GO:0106005 RNA 5'-cap (guanine-N7)-methylation
Cellular Component
GO:0030430 host cell cytoplasm
GO:0044423 virion component

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8fpj, PDBe:8fpj, PDBj:8fpj
PDBsum8fpj
PubMed37337079
UniProtQ6WB93|L_HMPVC RNA-directed RNA polymerase L (Gene Name=L)

[Back to BioLiP]