eF-site ID 1oo6-AB
PDB Code 1oo6
Chain A, B

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Title Nitroreductase from e-coli in complex with the dinitrobenzamide prodrug SN23862
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 163
type
ligand
sequence P
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

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

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

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

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

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

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

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

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

15) chain B
residue 41
type
ligand
sequence T
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 41
type
ligand
sequence T
description BINDING SITE FOR RESIDUE SN2 A 219
source : AC2

20) chain A
residue 116
type
ligand
sequence A
description BINDING SITE FOR RESIDUE SN2 A 219
source : AC2

21) chain A
residue 119
type
ligand
sequence K
description BINDING SITE FOR RESIDUE SN2 A 219
source : AC2

22) chain A
residue 120
type
ligand
sequence G
description BINDING SITE FOR RESIDUE SN2 A 219
source : AC2

23) chain A
residue 124
type
ligand
sequence F
description BINDING SITE FOR RESIDUE SN2 A 219
source : AC2

24) chain B
residue 14
type
ligand
sequence K
description BINDING SITE FOR RESIDUE SN2 A 219
source : AC2

25) chain B
residue 74
type
ligand
sequence K
description BINDING SITE FOR RESIDUE SN2 A 219
source : AC2

26) chain A
residue 38
type
ligand
sequence P
description BINDING SITE FOR RESIDUE FMN B 220
source : AC3

27) chain A
residue 39
type
ligand
sequence S
description BINDING SITE FOR RESIDUE FMN B 220
source : AC3

28) chain A
residue 40
type
ligand
sequence S
description BINDING SITE FOR RESIDUE FMN B 220
source : AC3

29) chain A
residue 42
type
ligand
sequence N
description BINDING SITE FOR RESIDUE FMN B 220
source : AC3

30) chain A
residue 142
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE FMN B 220
source : AC3

31) chain A
residue 145
type
ligand
sequence L
description BINDING SITE FOR RESIDUE FMN B 220
source : AC3

32) chain B
residue 10
type
ligand
sequence R
description BINDING SITE FOR RESIDUE FMN B 220
source : AC3

33) chain B
residue 11
type
ligand
sequence H
description BINDING SITE FOR RESIDUE FMN B 220
source : AC3

34) chain B
residue 12
type
ligand
sequence S
description BINDING SITE FOR RESIDUE FMN B 220
source : AC3

35) chain B
residue 14
type
ligand
sequence K
description BINDING SITE FOR RESIDUE FMN B 220
source : AC3

36) chain B
residue 74
type
ligand
sequence K
description BINDING SITE FOR RESIDUE FMN B 220
source : AC3

37) chain B
residue 163
type
ligand
sequence P
description BINDING SITE FOR RESIDUE FMN B 220
source : AC3

38) chain B
residue 164
type
ligand
sequence I
description BINDING SITE FOR RESIDUE FMN B 220
source : AC3

39) chain B
residue 165
type
ligand
sequence E
description BINDING SITE FOR RESIDUE FMN B 220
source : AC3

40) chain B
residue 166
type
ligand
sequence G
description BINDING SITE FOR RESIDUE FMN B 220
source : AC3

41) chain B
residue 205
type
ligand
sequence K
description BINDING SITE FOR RESIDUE FMN B 220
source : AC3

42) chain B
residue 207
type
ligand
sequence R
description BINDING SITE FOR RESIDUE FMN B 220
source : AC3

43) chain A
residue 14
type
ligand
sequence K
description BINDING SITE FOR RESIDUE SN2 A 221
source : AC4

44) chain A
residue 70
type
ligand
sequence F
description BINDING SITE FOR RESIDUE SN2 A 221
source : AC4

45) chain A
residue 71
type
ligand
sequence N
description BINDING SITE FOR RESIDUE SN2 A 221
source : AC4

46) chain A
residue 74
type
ligand
sequence K
description BINDING SITE FOR RESIDUE SN2 A 221
source : AC4

47) chain A
residue 199
type
ligand
sequence F
description BINDING SITE FOR RESIDUE SN2 A 221
source : AC4

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

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

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

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

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

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

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

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

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

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

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

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


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