Structure of PDB 8fu3 Chain A Binding Site BS01

Receptor Information
>8fu3 Chain A (length=1367) Species: 11259 (Human respiratory syncytial virus A2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANVYLTDSYLKGVISFSECNALGSYIFNGPYLKNDYTNLISRQNPLIEHM
NLKKLNITQSLISKYHKGEIKLEEPTYFQSLLMTYKSMTSSEQIATTNLL
KKIIRRAIEISDVKVYAILNKLGLKTIKTTLLKKLMCSMQHPPSWLIHWF
NLYTKLNNILTQYRSNEVKNHGFTLIDNQTLSGFQFILNQYGCIVYHKEL
KRITVTTYNQFLTWKDISLSRLNVCLITWISNCLNTLNKSLGLRCGFNNV
ILTQLFLYGDCILKLFHNEGFYIIKEVEGFIMSLILNITEEDQFRKRFYN
SMLNNITDAANKAQKNLLSRVCHTLLDKTVSDNIINGRWIILLSKFLKLI
KLAGDNNLNNLSELYFLFRIFGHPMVDERQAMDAVKINCNETKFYLLSSL
SMLRGAFIYRIIKGFVNNYNRWPTLRNAIVLPLRWLTYYKLNTYPSLLEL
TERDLIVLSGLRFYREFRLPKKVDLEMIINDKAISPPKNLIWTSFPRNYM
PSHIQNYIEHEKLKFSESDKSRRVLEYYLRDNKFNECDLYNCVVNQSYLN
NPNHVVSLTGKRMFAMQPGMFRQVQILAEKMIAENILQFFPESLNNYISK
CSIITDLSKFNQAFRYETSCICSDVLDELHGVQSLFSWLHLTIPHVTIIC
TYRHAPPYIGDHIVDLNNVDEQSGLYRYHMGGIEGWCQKLWTIEAISLLD
LISLKGKFSITALINGDNQSIDISKPIRLMEGQTHAQADYLLALNSLKLL
YKEYAGIGHKLKGTETYISRDMQFMSKTIQHNGVYYPASIKKVLRVGPWI
NTILDDFKVSLESIGSLTQELEYRGESLLCSLIFRNVWLYNQIALQLKNH
ALCNNKLYLDILKVLKHLKTFFNLDNIDTALTLYMNLPMLFGGGDPNLLY
RSFYRRTPDFLTEAIVHSVFILSYYTNHDLKDKLQDLSDDRLNKFLTCII
TFDKNPNAEFVTLMRDPQALGSERQAKITSEINRLAVTEVLSTAPNKIFS
KSAQHYTTTEIDLNDIMQNIEPTYPHGLRVVYESLPFYKAEKIVNLISGT
KSITNILEKTSAIDLTDIDRATEMMRKNITLLIRILPLDCNRDKREILSM
ENLSITELSKYVRERSWSLSNIVGVTSPSIMYTMDIKYTTSTISSGIIIE
KYNVNSLTRGERGPTKPWVGSSTQEKKTMPVYNRQVLTKKQRDQIDLLAK
LDWVYASIDNKDEFMEELSIGTLGLTYEKAKKLFPQYLSVNYLHRLTVSS
RPCEFPASIPAYRTTNYHFDTSPINRILTEKYGDEDIDIVFQNCISFGLS
LMSVVEQFTNVCPNRIILIPKLNEIHLMKPPIFTGDVDIHKLKQVIQKQH
MFLPDKISLTQYVELFL
Ligand information
Ligand IDYBK
InChIInChI=1S/C28H25F5N4O4/c1-14-9-16-10-17(11-20(41-4)23(16)37-36-14)25(38)34-13-27(40,28(31,32)33)21-12-19(26(2,3)39)22(30)24(35-21)15-5-7-18(29)8-6-15/h5-12,39-40H,13H2,1-4H3,(H,34,38)/t27-/m0/s1
InChIKeyXMOSIGSMKGYOBC-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc2cc(cc(c2nn1)OC)C(=O)NCC(c3cc(c(c(n3)c4ccc(cc4)F)F)C(C)(C)O)(C(F)(F)F)O
OpenEye OEToolkits 2.0.7Cc1cc2cc(cc(c2nn1)OC)C(=O)NC[C@](c3cc(c(c(n3)c4ccc(cc4)F)F)C(C)(C)O)(C(F)(F)F)O
CACTVS 3.385COc1cc(cc2cc(C)nnc12)C(=O)NC[C](O)(c3cc(c(F)c(n3)c4ccc(F)cc4)C(C)(C)O)C(F)(F)F
ACDLabs 12.01CC(C)(O)c1cc(nc(c2ccc(F)cc2)c1F)C(O)(CNC(=O)c1cc2cc(C)nnc2c(c1)OC)C(F)(F)F
CACTVS 3.385COc1cc(cc2cc(C)nnc12)C(=O)NC[C@](O)(c3cc(c(F)c(n3)c4ccc(F)cc4)C(C)(C)O)C(F)(F)F
FormulaC28 H25 F5 N4 O4
Name8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8fu3 Chain A Residue 2201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fu3 Structural and mechanistic insights into the inhibition of respiratory syncytial virus polymerase by a non-nucleoside inhibitor.
Resolution2.88 Å
Binding residue
(original residue number in PDB)		G1218 V1219 I1241 H1338 F1349 I1368 N1369 L1372 D1378 E1379 D1380 I1381 I1383 V1384 F1385 M1422
Binding residue
(residue number reindexed from 1)		G1124 V1125 I1147 H1244 F1255 I1274 N1275 L1278 D1284 E1285 D1286 I1287 I1289 V1290 F1291 M1328
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:0016740 transferase 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:0006139 nucleobase-containing compound metabolic process
GO:0006370 7-methylguanosine mRNA capping
GO:0032259 methylation
GO:0039689 negative stranded viral RNA replication
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:8fu3, PDBe:8fu3, PDBj:8fu3
PDBsum8fu3
PubMed37865687
UniProtP28887|L_HRSVA RNA-directed RNA polymerase L (Gene Name=L)

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