Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T07485 Target Info
Target Name Respiratory syncytial virus protein F (RSV F)
Synonyms Protein F; Fusion glycoprotein F1; Fusion glycoprotein F0; F
Target Type Successful Target
Gene Name RSV F
UniProt ID
FUS_HRSVA
Ligand General Information  Top
Ligand Name TMC-353121 Ligand Info
Canonical SMILES CC1=CC(=C(C=C1)CCCO)NCC2=CC3=C(C=C2)N=C(N3CC4=C(C=CC(=N4)C)O)NCCCN5CCOCC5
InChI 1S/C32H42N6O3/c1-23-6-9-26(5-3-16-39)28(19-23)34-21-25-8-10-27-30(20-25)38(22-29-31(40)11-7-24(2)35-29)32(36-27)33-12-4-13-37-14-17-41-18-15-37/h6-11,19-20,34,39-40H,3-5,12-18,21-22H2,1-2H3,(H,33,36)
InChIKey DKORMNNYNRPTBJ-UHFFFAOYSA-N
PubChem Compound ID 11249932
Drug Binding Sites of Target  Top
PDB ID: 5EA5      Crystal Structure of Inhibitor TMC-353121 in Complex with Prefusion RSV F Glycoprotein
Method X-ray diffraction Resolution 3.05 Å Mutation Yes [1]
PDB Sequence
NITEEFYQST
36
CSAVSKGYLS
46
ALRTGWYTSV
56
ITIELSNIDA
74
KVKLIKQELD
84

KYKNAVTELQ
94
LLMQSTPATN
104
FLGFLLGVGS
146
AIASGVAVCK
156
VLHLEGEVNK
166

IKSALLSTNK
176
AVVSLSNGVS
186
VLTFKVLDLK
196
NYIDKQLLTV
220
IEFQQKNNRL
230

LEITREFSVN
240
AGVTTPVSTY
250
MLTNSELLSL
260
INDMPITNDQ
270
KKLMSNNVQI
280

VRQQSYSIMC
290
IIKEEVLAYV
300
VQLPLYGVID
310
TPCWKLHTSP
320
LCTTNTKEGS
330

NICLTRTDRG
340
WYCDNAGSVS
350
FFPQAETCKV
360
QSNRVFCDTM
370
NSLTLPSEVN
380

LCNVDIFNPK
390
YDCKIMTSKT
400
DVSSSVITSL
410
GAIVSCYGKT
420
KCTASNKNRG
430

IIKTFSNGCD
440
YVSNKGVDTV
450
SVGNTLYYVN
460
KQEGKSLYVK
470
GEPIINFYDP
480

LVFPSDEFDA
490
SISQVNEKIN
500
QSLAFI
Residue
Distance (Å)
PHE140
3.106
MET396
4.396
ASP486
2.553
GLU487
3.091
Residue
Distance (Å)
PHE488
3.482
ASP489
4.096
LYS498
3.129
PDB ID: 3KPE      Solution structure of the respiratory syncytial virus (RSV)six-helix bundle complexed with TMC353121, a small-moleucule inhibitor of RSV
Method X-ray diffraction Resolution 1.47 Å Mutation No [2]
PDB Sequence
> Chain A
HLEGEVNKIK
168
SALLSTNKAV
178
VSLSNGVSVL
188
TSKVLDLKNY
198
IDKQLLPIV
> Chain B
FPSDEFDASI
492
SQVNEKINQS
502
LAFIRKSDEL
512
LHNVN
Residue [Chain]
Distance (Å)
ASP194[A]
3.740
LEU195[A]
3.851
ASN197[A]
3.983
TYR198[A]
3.262
LYS201[A]
3.824
Residue [Chain]
Distance (Å)
GLN202[A]
3.276
SER485[B]
3.429
ASP486[B]
2.871
GLU487[B]
3.860
PHE488[B]
3.697
References  Top
REF 1 Molecular mechanism of respiratory syncytial virus fusion inhibitors. Nat Chem Biol. 2016 Feb;12(2):87-93.
REF 2 Binding of a potent small-molecule inhibitor of six-helix bundle formation requires interactions with both heptad-repeats of the RSV fusion protein. Proc Natl Acad Sci U S A. 2010 Jan 5;107(1):308-13.

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