eF-site ID 3qzq-ABCD
PDB Code 3qzq
Chain A, B, C, D

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Title Human enterovirus 71 3C protease mutant E71D in complex with rupintrivir
Classification HYDROLASE/HYDROLASE INHIBITOR
Compound 3C protein
Source Enterovirus A71 (E7E815_9ENTO)
Sequence A:  DFALSLLRRNVRQVQTDQGHFTMLGVRDRLAVLPRHSQPG
KTIWIEHKLVNVLDAVELVDEQGVNLDLTLITLDTNEKFR
DITKFIPENISTASDATLVINTEHMPSMFVPVGDVVQYGF
LNLSGKPTHRTMMYNFPTKAGQCGGVVTSVGKIIGIHIGG
NGRQGFCAGLKRSYFA
B:  FALSLLRRNVRQVQTDQGHFTMLGVRDRLAVLPRHSQPGK
TIWIEHKLVNVLDAVELVDEQGVNLDLTLITLDTNEKFRD
ITKFIPENISTASDATLVINTEHMPSMFVPVGDVVQYGFL
NLSGKPTHRTMMYNFPTKAGQCGGVVTSVGKIIGIHIGGN
GRQGFCAGLKRSYFAS
C:  SLDFALSLLRRNVRQVQTDQGHFTMLGVRDRLAVLPRHSQ
PGKTIWIEHKLVNVLDAVELVDEQGVNLDLTLITLDTNEK
FRDITKFIPENISTASDATLVINTEHMPSMFVPVGDVVQY
GFLNLSGKPTHRTMMYNFPTKAGQCGGVVTSVGKIIGIHI
GGNGRQGFCAGLKRSYFA
D:  FALSLLRRNVRQVQTDQGHFTMLGVRDRLAVLPRHSQPGK
TIWIEHKLVNVLDAVELVDEQGVNLDLTLITLDTNEKFRD
ITKFIPENISTASDATLVINTEHMPSMFVPVGDVVQYGFL
NLSGKPTHRTMMYNFPTKAGQCGGVVTSVGKIIGIHIGGN
GRQGFCAGLKRSYFA
Description


Functional site

1) chain A
residue 39
type
sequence R
description BINDING SITE FOR RESIDUE AG7 A 501
source : AC1

2) chain A
residue 40
type
sequence H
description BINDING SITE FOR RESIDUE AG7 A 501
source : AC1

3) chain A
residue 126
type
sequence N
description BINDING SITE FOR RESIDUE AG7 A 501
source : AC1

4) chain A
residue 127
type
sequence L
description BINDING SITE FOR RESIDUE AG7 A 501
source : AC1

5) chain A
residue 128
type
sequence S
description BINDING SITE FOR RESIDUE AG7 A 501
source : AC1

6) chain A
residue 130
type
sequence K
description BINDING SITE FOR RESIDUE AG7 A 501
source : AC1

7) chain A
residue 142
type
sequence T
description BINDING SITE FOR RESIDUE AG7 A 501
source : AC1

8) chain A
residue 143
type
sequence K
description BINDING SITE FOR RESIDUE AG7 A 501
source : AC1

9) chain A
residue 144
type
sequence A
description BINDING SITE FOR RESIDUE AG7 A 501
source : AC1

10) chain A
residue 145
type
sequence G
description BINDING SITE FOR RESIDUE AG7 A 501
source : AC1

11) chain A
residue 147
type
sequence C
description BINDING SITE FOR RESIDUE AG7 A 501
source : AC1

12) chain A
residue 161
type
sequence H
description BINDING SITE FOR RESIDUE AG7 A 501
source : AC1

13) chain A
residue 162
type
sequence I
description BINDING SITE FOR RESIDUE AG7 A 501
source : AC1

14) chain A
residue 163
type
sequence G
description BINDING SITE FOR RESIDUE AG7 A 501
source : AC1

15) chain A
residue 164
type
sequence G
description BINDING SITE FOR RESIDUE AG7 A 501
source : AC1

16) chain A
residue 165
type
sequence N
description BINDING SITE FOR RESIDUE AG7 A 501
source : AC1

17) chain A
residue 170
type
sequence F
description BINDING SITE FOR RESIDUE AG7 A 501
source : AC1

18) chain A
residue 53
type
sequence L
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

19) chain B
residue 39
type
sequence R
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

20) chain B
residue 40
type
sequence H
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

21) chain B
residue 122
type
sequence Y
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

22) chain B
residue 125
type
sequence L
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

23) chain B
residue 126
type
sequence N
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

24) chain B
residue 127
type
sequence L
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

25) chain B
residue 128
type
sequence S
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

26) chain B
residue 130
type
sequence K
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

27) chain B
residue 142
type
sequence T
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

28) chain B
residue 143
type
sequence K
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

29) chain B
residue 144
type
sequence A
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

30) chain B
residue 145
type
sequence G
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

31) chain B
residue 147
type
sequence C
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

32) chain B
residue 161
type
sequence H
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

33) chain B
residue 162
type
sequence I
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

34) chain B
residue 163
type
sequence G
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

35) chain B
residue 164
type
sequence G
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

36) chain B
residue 165
type
sequence N
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

37) chain B
residue 170
type
sequence F
description BINDING SITE FOR RESIDUE AG7 B 501
source : AC2

38) chain C
residue 39
type
sequence R
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

39) chain C
residue 40
type
sequence H
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

40) chain C
residue 125
type
sequence L
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

41) chain C
residue 126
type
sequence N
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

42) chain C
residue 127
type
sequence L
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

43) chain C
residue 128
type
sequence S
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

44) chain C
residue 130
type
sequence K
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

45) chain C
residue 142
type
sequence T
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

46) chain C
residue 143
type
sequence K
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

47) chain C
residue 144
type
sequence A
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

48) chain C
residue 145
type
sequence G
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

49) chain C
residue 147
type
sequence C
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

50) chain C
residue 161
type
sequence H
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

51) chain C
residue 162
type
sequence I
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

52) chain C
residue 163
type
sequence G
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

53) chain C
residue 164
type
sequence G
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

54) chain C
residue 165
type
sequence N
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

55) chain C
residue 170
type
sequence F
description BINDING SITE FOR RESIDUE AG7 C 501
source : AC3

56) chain D
residue 39
type
sequence R
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4

57) chain D
residue 40
type
sequence H
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4

58) chain D
residue 125
type
sequence L
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4

59) chain D
residue 126
type
sequence N
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4

60) chain D
residue 127
type
sequence L
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4

61) chain D
residue 128
type
sequence S
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4

62) chain D
residue 130
type
sequence K
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4

63) chain D
residue 142
type
sequence T
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4

64) chain D
residue 143
type
sequence K
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4

65) chain D
residue 144
type
sequence A
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4

66) chain D
residue 145
type
sequence G
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4

67) chain D
residue 147
type
sequence C
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4

68) chain D
residue 161
type
sequence H
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4

69) chain D
residue 162
type
sequence I
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4

70) chain D
residue 163
type
sequence G
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4

71) chain D
residue 164
type
sequence G
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4

72) chain D
residue 165
type
sequence N
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4

73) chain D
residue 170
type
sequence F
description BINDING SITE FOR RESIDUE AG7 D 501
source : AC4


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