eF-site ID 5cuq-AB
PDB Code 5cuq
Chain A, B

click to enlarge
Title Identification and characterization of novel broad spectrum inhibitors of the flavivirus methyltransferase
Classification Viral protein/Inhibitor
Compound Nonstructural protein NS5
Source (C0LMU0_9FLAV)
Sequence A:  GETLGEKWKKKLNQLSRKEFDLYKKSGITEVDRTEAKEGL
KRGETTHHAVSRGSAKLQWFVERNMVIPEGRVIDLGCGRG
GWSYYCAGLKKVTEVRGYTKGGPGHEEPVPMSTYGWNIVK
LMSGKDVFYLPPEKCDTLLCDIGESSPSPTVEESRTIRVL
KMVEPWLKNNQFCIKVLNPYMPTVIEHLERLQRKHGGMLV
RNPLSRNSTHEMYWISNGTGNIVSSVNMVSRLLLNRFTMT
HRRPTIEKDVDLGAGTR
B:  GETLGEKWKKKLNQLSRKEFDLYKKSGITEVDRTEAKEGL
KRGETTHHAVSRGSAKLQWFVERNMVIPEGRVIDLGCGRG
GWSYYCAGLKKVTEVRGYTKGGPGHEEPVPMSTYGWNIVK
LMSGKDVFYLPPEKCDTLLCDIGESSPSPTVEESRTIRVL
KMVEPWLKNNQFCIKVLNPYMPTVIEHLERLQRKHGGMLV
RNPLSRNSTHEMYWISNGTGNIVSSVNMVSRLLLNRFTMT
HRRPTIEKDVDLGAGTR
Description (1)  Nonstructural protein NS5


Functional site

1) chain A
residue 81
type
ligand
sequence G
description binding site for residue NSC A 301
source : AC1

2) chain A
residue 109
type
ligand
sequence G
description binding site for residue NSC A 301
source : AC1

3) chain A
residue 110
type
ligand
sequence H
description binding site for residue NSC A 301
source : AC1

4) chain A
residue 111
type
ligand
sequence E
description binding site for residue NSC A 301
source : AC1

5) chain A
residue 130
type
ligand
sequence K
description binding site for residue NSC A 301
source : AC1

6) chain A
residue 131
type
ligand
sequence D
description binding site for residue NSC A 301
source : AC1

7) chain A
residue 132
type
ligand
sequence V
description binding site for residue NSC A 301
source : AC1

8) chain A
residue 133
type
ligand
sequence F
description binding site for residue NSC A 301
source : AC1

9) chain A
residue 147
type
ligand
sequence I
description binding site for residue NSC A 301
source : AC1

10) chain B
residue 81
type
ligand
sequence G
description binding site for residue NSC B 301
source : AC2

11) chain B
residue 104
type
ligand
sequence T
description binding site for residue NSC B 301
source : AC2

12) chain B
residue 105
type
ligand
sequence K
description binding site for residue NSC B 301
source : AC2

13) chain B
residue 109
type
ligand
sequence G
description binding site for residue NSC B 301
source : AC2

14) chain B
residue 110
type
ligand
sequence H
description binding site for residue NSC B 301
source : AC2

15) chain B
residue 111
type
ligand
sequence E
description binding site for residue NSC B 301
source : AC2

16) chain B
residue 131
type
ligand
sequence D
description binding site for residue NSC B 301
source : AC2

17) chain B
residue 132
type
ligand
sequence V
description binding site for residue NSC B 301
source : AC2

18) chain B
residue 133
type
ligand
sequence F
description binding site for residue NSC B 301
source : AC2

19) chain A
residue 80-83
type binding
ligand NSC: N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA
sequence LGCG
description N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA binding site
source pdb_hetatom : NSC_5cuq_A_301

20) chain A
residue 104-105
type binding
ligand NSC: N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA
sequence TK
description N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA binding site
source pdb_hetatom : NSC_5cuq_A_301

21) chain A
residue 109-111
type binding
ligand NSC: N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA
sequence GHE
description N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA binding site
source pdb_hetatom : NSC_5cuq_A_301

22) chain A
residue 130-133
type binding
ligand NSC: N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA
sequence KDVF
description N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA binding site
source pdb_hetatom : NSC_5cuq_A_301

23) chain A
residue 147
type binding
ligand NSC: N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA
sequence I
description N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA binding site
source pdb_hetatom : NSC_5cuq_A_301

24) chain B
residue 81-83
type binding
ligand NSC: N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA
sequence GCG
description N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA binding site
source pdb_hetatom : NSC_5cuq_B_301

25) chain B
residue 103-105
type binding
ligand NSC: N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA
sequence YTK
description N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA binding site
source pdb_hetatom : NSC_5cuq_B_301

26) chain B
residue 109-111
type binding
ligand NSC: N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA
sequence GHE
description N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA binding site
source pdb_hetatom : NSC_5cuq_B_301

27) chain B
residue 130-133
type binding
ligand NSC: N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA
sequence KDVF
description N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA binding site
source pdb_hetatom : NSC_5cuq_B_301

28) chain B
residue 147-149
type binding
ligand NSC: N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA
sequence IGE
description N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA binding site
source pdb_hetatom : NSC_5cuq_B_301


Display surface

Download
Links