Structure of PDB 8fpi Chain A Binding Site BS01

Receptor Information
>8fpi Chain A (length=1357) Species: 11259 (Human respiratory syncytial virus A2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVYLTDSYLKGVISFSECNALGSYIFNGPYLKNDYTNLISRQNPLIEHMN
LKKLNITQSLISKYHKGEIKLEEPTYFQSLLMTYKSMTSSEQIATTNLLK
KIIRRAIEISDVKVYAILNKLGLTIKTTLLKKLMCSMQHPPSWLIHWFNL
YTKLNNILTQYRSNEVKNHGFTLIDNQTLSGFQFILNQYGCIVYHKELKR
ITVTTYNQFLTWKDISLSRLNVCLITWISNCLNTLNKSLGLRCGFNNVIL
TQLFLYGDCILKLFHNEGFYIIKEVEGFIMSLILNITEEDQFRKRFYNSM
LNNITDAANKAQKNLLSRVCHTLLDKTVSDNIINGRWIILLSKFLKLIKL
AGDNNLNNLSELYFLFRIFGHPMVDERQAMDAVKINCNETKFYLLSSLSM
LRGAFIYRIIKGFVNNYNRWPTLRNAIVLPLRWLTYYKLNTYPSLLELTE
RDLIVLSGLRFYREFRLPKKVDLEMIINDKAISPPKNLIWTSFPRNYMPS
HIQNYIEHEKLKFSESDKSRRVLEYYLRDNKFNECDLYNCVVNQSYLNNP
NHVVSLTFAMQPGMFRQVQILAEKMIAENILQFFPESYISKCSIITDLSK
FNQAFRYETSCICSDVLDELHGVQSLFSWLHLTIPHVTIICTYRHAPPYI
GDHIVDLNNVDEQSGLYRYHMGGIEGWCQKLWTIEAISLLDLISLKGKFS
ITALINGDNQSIDISKPIRLMEGQTHAQADYLLALNSLKLLYKEYAGIGH
KLKGTETYISRDMQFMSKTIQHNGVYYPASIKKVLRVGPWINTILDDFKV
SLESIGSLTQELEYRGESLLCSLIFRNVWLYNQIALQLKNHALCNNKLYL
DILKVLKHLKTFFNLDNIDTALTLYMNLPMLFGGGDPNLLYRSFYRRTPD
FLTEAIVHSVFILSYYTNHDLKDKLQDLSDDRLNKFLTCIITFDKNPNAE
FVTLMRDPQALGSERQAKITSEINRLAVTEVLSTAPNKIFSKSAQHYTTT
EIDLNDIMQNIEPTYPHGLRVVYESLPFYKAEKIVNLISGTKSITNILEK
TSAIDLTDIDRATEMMRKNITLLIRILPLDCNRDKREILSMENLSITELS
KYVRERSWSLSNIVGVTSPSIMYTMDIKYTTSTISSGIIIEKYNVNSLTR
GERGPTKPWVGSSTQEKKTMPVYNRQVLTKKQRDQIDLLAKLDWVYASID
NKDEFMEELSIGTLGLTYEKAKKLFPQYLSVNYLHRLTVSSRPCEFPASI
PAYRTTNYHFDTSPINRILTEKYGDEDIDIVFQNCISFGLSLMSVVEQFT
NVCPNRIILIPKLNEIHLMKPPIFTGDVDIHKLKQVIQKQHMFLPDKISL
TQYVELF
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 chain8fpi Chain A Residue 9001 [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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PDB8fpi Conserved allosteric inhibitory site on the respiratory syncytial virus and human metapneumovirus RNA-dependent RNA polymerases.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		G1218 V1219 I1241 H1338 R1345 I1368 N1369 L1372 E1379 I1381 I1383 V1384 F1385 M1422
Binding residue
(residue number reindexed from 1)		G1115 V1116 I1138 H1235 R1242 I1265 N1266 L1269 E1276 I1278 I1280 V1281 F1282 M1319
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:0003968 RNA-dependent RNA polymerase activity
GO:0004482 mRNA 5'-cap (guanine-N7-)-methyltransferase activity
GO:0005524 ATP binding
Biological Process
GO:0006370 7-methylguanosine mRNA capping

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8fpi, PDBe:8fpi, PDBj:8fpi
PDBsum8fpi
PubMed37337079
UniProtP28887|L_HRSVA RNA-directed RNA polymerase L (Gene Name=L)

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