eF-site ID 1oo5-B
PDB Code 1oo5
Chain 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 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 B
residue 38
type
ligand
sequence P
description BINDING SITE FOR RESIDUE FMN A 218
source : AC1

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

25) 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

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

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

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

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

30) 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

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

32) 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

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

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

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

36) 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

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

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

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

40) 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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