eF-site ID 1drb-B
PDB Code 1drb
Chain B

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Title CRYSTAL STRUCTURE OF UNLIGANDED ESCHERICHIA COLI DIHYDROFOLATE REDUCTASE. LIGAND-INDUCED CONFORMATIONAL CHANGES AND COOPERATIVITY IN BINDING
Classification OXIDOREDUCTASE
Compound DIHYDROFOLATE REDUCTASE
Source Escherichia coli (strain K12) (DYR_ECOLI)
Sequence B:  MISLIAALAVDRVIGMENAMPWNLPACLAWFKRNTLDKPV
IMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDE
AIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVE
GDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR
Description (1)  DIHYDROFOLATE REDUCTASE (DHFR) (E.C.1.5.1.3) MUTANT WITH ASP 27 REPLACED BY CYS (D27C)


Functional site

1) chain B
residue 5
type
ligand
sequence I
description
source : BPT

2) chain B
residue 6
type
ligand
sequence A
description
source : BPT

3) chain B
residue 7
type
ligand
sequence A
description
source : BPT

4) chain B
residue 22
type
ligand
sequence W
description
source : BPT

5) chain B
residue 27
type
ligand
sequence C
description
source : BPT

6) chain B
residue 28
type
ligand
sequence L
description
source : BPT

7) chain B
residue 31
type
ligand
sequence F
description
source : BPT

8) chain B
residue 94
type
ligand
sequence I
description
source : BPT

9) chain B
residue 113
type
ligand
sequence T
description
source : BPT

10) chain B
residue 49
type
ligand
sequence S
description
source : BNM

11) chain B
residue 28
type
ligand
sequence L
description
source : BAB

12) chain B
residue 31
type
ligand
sequence F
description
source : BAB

13) chain B
residue 50
type
ligand
sequence I
description
source : BAB

14) chain B
residue 52
type
ligand
sequence R
description
source : BAB

15) chain B
residue 54
type
ligand
sequence L
description
source : BAB

16) chain B
residue 28
type
ligand
sequence L
description
source : BGL

17) chain B
residue 31
type
ligand
sequence F
description
source : BGL

18) chain B
residue 32
type
ligand
sequence K
description
source : BGL

19) chain B
residue 54
type
ligand
sequence L
description
source : BGL

20) chain B
residue 57
type
ligand
sequence R
description
source : BGL

21) chain B
residue 43
type
ligand
sequence G
description BINDING SITE FOR RESIDUE CL B 605
source : AC2

22) chain B
residue 45
type
ligand
sequence H
description BINDING SITE FOR RESIDUE CL B 605
source : AC2

23) chain B
residue 46
type
ligand
sequence T
description BINDING SITE FOR RESIDUE CL B 605
source : AC2

24) chain B
residue 96
type
ligand
sequence G
description BINDING SITE FOR RESIDUE CL B 605
source : AC2

25) chain B
residue 135
type
ligand
sequence S
description BINDING SITE FOR RESIDUE CA B 620
source : AC3

26) chain B
residue 5
type
ligand
sequence I
description BINDING SITE FOR RESIDUE MTX B 361
source : AC5

27) chain B
residue 6
type
ligand
sequence A
description BINDING SITE FOR RESIDUE MTX B 361
source : AC5

28) chain B
residue 7
type
ligand
sequence A
description BINDING SITE FOR RESIDUE MTX B 361
source : AC5

29) chain B
residue 31
type
ligand
sequence F
description BINDING SITE FOR RESIDUE MTX B 361
source : AC5

30) chain B
residue 32
type
ligand
sequence K
description BINDING SITE FOR RESIDUE MTX B 361
source : AC5

31) chain B
residue 50
type
ligand
sequence I
description BINDING SITE FOR RESIDUE MTX B 361
source : AC5

32) chain B
residue 52
type
ligand
sequence R
description BINDING SITE FOR RESIDUE MTX B 361
source : AC5

33) chain B
residue 57
type
ligand
sequence R
description BINDING SITE FOR RESIDUE MTX B 361
source : AC5

34) chain B
residue 94
type
ligand
sequence I
description BINDING SITE FOR RESIDUE MTX B 361
source : AC5

35) chain B
residue 100
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE MTX B 361
source : AC5

36) chain B
residue 113
type
ligand
sequence T
description BINDING SITE FOR RESIDUE MTX B 361
source : AC5

37) chain B
residue 7
type
ligand
sequence A
description BINDING SITE FOR RESIDUE EOH B 918
source : AC7

38) chain B
residue 27
type
ligand
sequence C
description BINDING SITE FOR RESIDUE EOH B 918
source : AC7

39) chain B
residue 76
type BINDING
ligand
sequence K
description NADP; via carbonyl oxygen. {ECO:0000269|PubMed:19374017}.
source Swiss-Prot : SWS_FT_FI6

40) chain B
residue 27
type BINDING
ligand
sequence C
description Substrate. {ECO:0000305|PubMed:9012674}.
source Swiss-Prot : SWS_FT_FI7

41) chain B
residue 52
type BINDING
ligand
sequence R
description Substrate. {ECO:0000305|PubMed:9012674}.
source Swiss-Prot : SWS_FT_FI7

42) chain B
residue 57
type BINDING
ligand
sequence R
description Substrate. {ECO:0000305|PubMed:9012674}.
source Swiss-Prot : SWS_FT_FI7

43) chain B
residue 113
type BINDING
ligand
sequence T
description Substrate. {ECO:0000305|PubMed:9012674}.
source Swiss-Prot : SWS_FT_FI7

44) chain B
residue 7
type BINDING
ligand
sequence A
description NADP; via amide nitrogen and carbonyl oxygen. {ECO:0000269|PubMed:19374017}.
source Swiss-Prot : SWS_FT_FI8

45) chain B
residue 5
type BINDING
ligand
sequence I
description Substrate; via carbonyl oxygen. {ECO:0000305|PubMed:9012674}.
source Swiss-Prot : SWS_FT_FI9

46) chain B
residue 13-19
type NP_BIND
ligand
sequence VIGMENA
description NADP. {ECO:0000269|PubMed:19374017}.
source Swiss-Prot : SWS_FT_FI10

47) chain B
residue 45-46
type NP_BIND
ligand
sequence HT
description NADP. {ECO:0000269|PubMed:19374017}.
source Swiss-Prot : SWS_FT_FI10

48) chain B
residue 63-64
type NP_BIND
ligand
sequence SS
description NADP. {ECO:0000269|PubMed:19374017}.
source Swiss-Prot : SWS_FT_FI10

49) chain B
residue 95-102
type NP_BIND
ligand
sequence GGGRVYEQ
description NADP. {ECO:0000269|PubMed:19374017}.
source Swiss-Prot : SWS_FT_FI10

50) chain B
residue 5-7
type binding
ligand MTX: METHOTREXATE
sequence IAA
description METHOTREXATE binding site
source pdb_hetatom : MTX_1drb_B_361

51) chain B
residue 27-28
type binding
ligand MTX: METHOTREXATE
sequence CL
description METHOTREXATE binding site
source pdb_hetatom : MTX_1drb_B_361

52) chain B
residue 30-32
type binding
ligand MTX: METHOTREXATE
sequence WFK
description METHOTREXATE binding site
source pdb_hetatom : MTX_1drb_B_361

53) chain B
residue 35
type binding
ligand MTX: METHOTREXATE
sequence T
description METHOTREXATE binding site
source pdb_hetatom : MTX_1drb_B_361

54) chain B
residue 46
type binding
ligand MTX: METHOTREXATE
sequence T
description METHOTREXATE binding site
source pdb_hetatom : MTX_1drb_B_361

55) chain B
residue 49-50
type binding
ligand MTX: METHOTREXATE
sequence SI
description METHOTREXATE binding site
source pdb_hetatom : MTX_1drb_B_361

56) chain B
residue 52
type binding
ligand MTX: METHOTREXATE
sequence R
description METHOTREXATE binding site
source pdb_hetatom : MTX_1drb_B_361

57) chain B
residue 54-55
type binding
ligand MTX: METHOTREXATE
sequence LP
description METHOTREXATE binding site
source pdb_hetatom : MTX_1drb_B_361

58) chain B
residue 57
type binding
ligand MTX: METHOTREXATE
sequence R
description METHOTREXATE binding site
source pdb_hetatom : MTX_1drb_B_361

59) chain B
residue 94-95
type binding
ligand MTX: METHOTREXATE
sequence IG
description METHOTREXATE binding site
source pdb_hetatom : MTX_1drb_B_361

60) chain B
residue 100
type binding
ligand MTX: METHOTREXATE
sequence Y
description METHOTREXATE binding site
source pdb_hetatom : MTX_1drb_B_361

61) chain B
residue 113
type binding
ligand MTX: METHOTREXATE
sequence T
description METHOTREXATE binding site
source pdb_hetatom : MTX_1drb_B_361

62) chain B
residue 7
type binding
ligand EOH: ETHANOL
sequence A
description ETHANOL binding site
source pdb_hetatom : EOH_1drb_B_918

63) chain B
residue 22
type binding
ligand EOH: ETHANOL
sequence W
description ETHANOL binding site
source pdb_hetatom : EOH_1drb_B_918

64) chain B
residue 24
type binding
ligand EOH: ETHANOL
sequence L
description ETHANOL binding site
source pdb_hetatom : EOH_1drb_B_918

65) chain B
residue 27-28
type binding
ligand EOH: ETHANOL
sequence CL
description ETHANOL binding site
source pdb_hetatom : EOH_1drb_B_918

66) chain B
residue 113
type binding
ligand EOH: ETHANOL
sequence T
description ETHANOL binding site
source pdb_hetatom : EOH_1drb_B_918

67) chain B
residue 115
type binding
ligand EOH: ETHANOL
sequence I
description ETHANOL binding site
source pdb_hetatom : EOH_1drb_B_918

68) chain B
residue 54
type catalytic
ligand
sequence L
description Annotated By Reference To The Literature 1ra2
source CSA : CSA2

69) chain B
residue 28
type catalytic
ligand
sequence L
description Annotated By Reference To The Literature 1ra2
source CSA : CSA2

70) chain B
residue 31
type catalytic
ligand
sequence F
description Annotated By Reference To The Literature 1ra2
source CSA : CSA2

71) chain B
residue 27
type catalytic
ligand
sequence C
description Annotated By Reference To The Literature 1ra2
source CSA : CSA2

72) chain B
residue 5
type catalytic
ligand
sequence I
description Annotated By Reference To The Literature 1ra2
source CSA : CSA2

73) chain B
residue 20
type catalytic
ligand
sequence M
description Annotated By Reference To The Literature 1ra2
source CSA : CSA2

74) chain B
residue 94
type catalytic
ligand
sequence I
description Annotated By Reference To The Literature 1ra2
source CSA : CSA2


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