eF-site ID 1oo5-AB
PDB Code 1oo5
Chain A, B

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Title Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of the Enzyme Active Form and Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs
Classification OXIDOREDUCTASE
Compound Oxygen-insensitive NAD(P)H nitroreductase
Source Escherichia coli (strain K12) (NFNB_ECOLI)
Sequence A:  MDIISVALKRHSTKAFDASKKLTPEQAEQIKTLLQYSPSS
TNSQPWHFIVASTEEGKARVAKSAAGNYVFNERKMLDASH
VVVFCAKTAMDDVWLKLVVDQEDADGRFATPEAKAANDKG
RKFFADMHRKDLHDDAEWMAKQVYLNVGNFLLGVAALGLD
AVPIEGFDAAILDAEFGLKEKGYTSLVVVPVGHHSVEDFN
ATLPKSRLPQNITLTEV
B:  MDIISVALKRHSTKAFDASKKLTPEQAEQIKTLLQYSPSS
TNSQPWHFIVASTEEGKARVAKSAAGNYVFNERKMLDASH
VVVFCAKTAMDDVWLKLVVDQEDADGRFATPEAKAANDKG
RKFFADMHRKDLHDDAEWMAKQVYLNVGNFLLGVAALGLD
AVPIEGFDAAILDAEFGLKEKGYTSLVVVPVGHHSVEDFN
ATLPKSRLPQNITLTEV
Description (1)  Oxygen-insensitive NAD(P)H nitroreductase (E.C.1.6.99.7)


Functional site

1) chain A
residue 10
type
ligand
sequence R
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

2) chain A
residue 11
type
ligand
sequence H
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

3) chain A
residue 12
type
ligand
sequence S
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

4) chain A
residue 14
type
ligand
sequence K
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

5) chain A
residue 71
type
ligand
sequence N
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

6) chain A
residue 74
type
ligand
sequence K
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

7) chain A
residue 163
type
ligand
sequence P
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

8) chain A
residue 164
type
ligand
sequence I
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

9) chain A
residue 165
type
ligand
sequence E
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

10) chain A
residue 166
type
ligand
sequence G
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

11) chain A
residue 205
type
ligand
sequence K
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

12) chain A
residue 207
type
ligand
sequence R
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

13) chain B
residue 38
type
ligand
sequence P
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

14) chain B
residue 39
type
ligand
sequence S
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

15) chain B
residue 40
type
ligand
sequence S
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

16) chain B
residue 42
type
ligand
sequence N
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

17) chain B
residue 142
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

18) chain B
residue 145
type
ligand
sequence L
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

19) chain A
residue 38
type
ligand
sequence P
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

20) chain A
residue 39
type
ligand
sequence S
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

21) chain A
residue 40
type
ligand
sequence S
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

22) chain A
residue 42
type
ligand
sequence N
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

23) chain A
residue 142
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

24) chain A
residue 145
type
ligand
sequence L
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

25) chain B
residue 10
type
ligand
sequence R
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

26) chain B
residue 11
type
ligand
sequence H
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

27) chain B
residue 12
type
ligand
sequence S
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

28) chain B
residue 14
type
ligand
sequence K
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

29) chain B
residue 71
type
ligand
sequence N
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

30) chain B
residue 74
type
ligand
sequence K
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

31) chain B
residue 163
type
ligand
sequence P
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

32) chain B
residue 165
type
ligand
sequence E
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

33) chain B
residue 166
type
ligand
sequence G
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

34) chain B
residue 200
type
ligand
sequence N
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

35) chain B
residue 205
type
ligand
sequence K
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

36) chain B
residue 207
type
ligand
sequence R
description BINDING SITE FOR RESIDUE FMN B 219
source : AC2

37) chain A
residue 41
type BINDING
ligand
sequence T
description NAD or NADP; via amide nitrogen.
source Swiss-Prot : SWS_FT_FI1

38) chain A
residue 71
type BINDING
ligand
sequence N
description FMN.
source Swiss-Prot : SWS_FT_FI2

39) chain A
residue 10-14
type NP_BIND
ligand
sequence RHSTK
description FMN.
source Swiss-Prot : SWS_FT_FI3

40) chain A
residue 165-166
type NP_BIND
ligand
sequence EG
description FMN.
source Swiss-Prot : SWS_FT_FI3

41) chain A
residue 205-207
type NP_BIND
ligand
sequence KSR
description FMN.
source Swiss-Prot : SWS_FT_FI3

42) chain A
residue 153-158
type NP_BIND
ligand
sequence GVAALG
description NAD or NADP (By similarity).
source Swiss-Prot : SWS_FT_FI4

43) chain B
residue 41
type BINDING
ligand
sequence T
description NAD or NADP; via amide nitrogen.
source Swiss-Prot : SWS_FT_FI5

44) chain B
residue 71
type BINDING
ligand
sequence N
description FMN.
source Swiss-Prot : SWS_FT_FI6

45) chain B
residue 10-14
type NP_BIND
ligand
sequence RHSTK
description FMN.
source Swiss-Prot : SWS_FT_FI7

46) chain B
residue 165-166
type NP_BIND
ligand
sequence EG
description FMN.
source Swiss-Prot : SWS_FT_FI7

47) chain B
residue 205-207
type NP_BIND
ligand
sequence KSR
description FMN.
source Swiss-Prot : SWS_FT_FI7

48) chain B
residue 153-158
type NP_BIND
ligand
sequence GVAALG
description NAD or NADP (By similarity).
source Swiss-Prot : SWS_FT_FI8

49) chain A
residue 10-12
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence RHS
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_A_218

50) chain A
residue 14
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence K
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_A_218

51) chain A
residue 70-71
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence FN
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_A_218

52) chain A
residue 74
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence K
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_A_218

53) chain A
residue 144
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence Y
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_A_218

54) chain A
residue 151
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence L
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_A_218

55) chain A
residue 162-166
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence VPIEG
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_A_218

56) chain A
residue 187
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence V
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_A_218

57) chain A
residue 200
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence N
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_A_218

58) chain A
residue 205
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence K
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_A_218

59) chain A
residue 207
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence R
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_A_218

60) chain B
residue 38-42
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence PSSTN
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_A_218

61) chain B
residue 102
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence E
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_A_218

62) chain B
residue 124
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence F
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_A_218

63) chain B
residue 142
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence Q
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_A_218

64) chain B
residue 145
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence L
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_A_218

65) chain A
residue 36
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence Y
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_B_219

66) chain A
residue 38-42
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence PSSTN
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_B_219

67) chain A
residue 102
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence E
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_B_219

68) chain A
residue 124
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence F
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_B_219

69) chain A
residue 142
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence Q
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_B_219

70) chain A
residue 145
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence L
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_B_219

71) chain B
residue 10-12
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence RHS
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_B_219

72) chain B
residue 14
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence K
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_B_219

73) chain B
residue 70-71
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence FN
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_B_219

74) chain B
residue 74
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence K
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_B_219

75) chain B
residue 144
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence Y
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_B_219

76) chain B
residue 151
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence L
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_B_219

77) chain B
residue 162-166
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence VPIEG
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_B_219

78) chain B
residue 187
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence V
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_B_219

79) chain B
residue 200
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence N
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_B_219

80) chain B
residue 205
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence K
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_B_219

81) chain B
residue 207
type binding
ligand FMN: FLAVIN MONONUCLEOTIDE
sequence R
description FLAVIN MONONUCLEOTIDE binding site
source pdb_hetatom : FMN_1oo5_B_219


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