eF-site ID 1a71-B
PDB Code 1a71
Chain B

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Title TERNARY COMPLEX OF AN ACTIVE SITE DOUBLE MUTANT OF HORSE LIVER ALCOHOL DEHYDROGENASE, PHE93=>TRP, VAL203=>ALA WITH NAD AND TRIFLUOROETHANOL
Classification OXIDOREDUCTASE
Compound LIVER ALCOHOL DEHYDROGENASE
Source Equus caballus (Horse) (ADHE_HORSE)
Sequence B:  STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKM
VATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGV
TTVRPGDKVIPLWTPQCGKCRVCKHPEGNFCLKNDLSMPR
GTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKI
DAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGL
GGAGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATEC
VNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALS
CCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG
GFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFD
LLRSGESIRTILTF
Description (1)  LIVER ALCOHOL DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, TRIFLUOROETHANOL


Functional site

1) chain B
residue 46
type
ligand
sequence C
description BINDING SITE FOR RESIDUE ZN B 401
source : AC3

2) chain B
residue 67
type
ligand
sequence H
description BINDING SITE FOR RESIDUE ZN B 401
source : AC3

3) chain B
residue 174
type
ligand
sequence C
description BINDING SITE FOR RESIDUE ZN B 401
source : AC3

4) chain B
residue 97
type
ligand
sequence C
description BINDING SITE FOR RESIDUE ZN B 402
source : AC4

5) chain B
residue 100
type
ligand
sequence C
description BINDING SITE FOR RESIDUE ZN B 402
source : AC4

6) chain B
residue 103
type
ligand
sequence C
description BINDING SITE FOR RESIDUE ZN B 402
source : AC4

7) chain B
residue 111
type
ligand
sequence C
description BINDING SITE FOR RESIDUE ZN B 402
source : AC4

8) chain B
residue 309
type
ligand
sequence L
description BINDING SITE FOR RESIDUE NAD A 403
source : AC5

9) chain B
residue 47
type
ligand
sequence R
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

10) chain B
residue 48
type
ligand
sequence S
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

11) chain B
residue 51
type
ligand
sequence H
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

12) chain B
residue 93
type
ligand
sequence W
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

13) chain B
residue 174
type
ligand
sequence C
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

14) chain B
residue 178
type
ligand
sequence T
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

15) chain B
residue 199
type
ligand
sequence G
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

16) chain B
residue 201
type
ligand
sequence G
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

17) chain B
residue 202
type
ligand
sequence G
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

18) chain B
residue 203
type
ligand
sequence A
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

19) chain B
residue 223
type
ligand
sequence D
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

20) chain B
residue 224
type
ligand
sequence I
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

21) chain B
residue 228
type
ligand
sequence K
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

22) chain B
residue 268
type
ligand
sequence V
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

23) chain B
residue 269
type
ligand
sequence I
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

24) chain B
residue 271
type
ligand
sequence R
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

25) chain B
residue 292
type
ligand
sequence V
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

26) chain B
residue 293
type
ligand
sequence G
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

27) chain B
residue 294
type
ligand
sequence V
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

28) chain B
residue 317
type
ligand
sequence A
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

29) chain B
residue 318
type
ligand
sequence I
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

30) chain B
residue 319
type
ligand
sequence F
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

31) chain B
residue 362
type
ligand
sequence L
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

32) chain B
residue 369
type
ligand
sequence R
description BINDING SITE FOR RESIDUE NAD B 403
source : AC7

33) chain B
residue 46
type
ligand
sequence C
description BINDING SITE FOR RESIDUE ETF B 404
source : AC8

34) chain B
residue 48
type
ligand
sequence S
description BINDING SITE FOR RESIDUE ETF B 404
source : AC8

35) chain B
residue 67
type
ligand
sequence H
description BINDING SITE FOR RESIDUE ETF B 404
source : AC8

36) chain B
residue 93
type
ligand
sequence W
description BINDING SITE FOR RESIDUE ETF B 404
source : AC8

37) chain B
residue 141
type
ligand
sequence L
description BINDING SITE FOR RESIDUE ETF B 404
source : AC8

38) chain B
residue 174
type
ligand
sequence C
description BINDING SITE FOR RESIDUE ETF B 404
source : AC8

39) chain B
residue 294
type
ligand
sequence V
description BINDING SITE FOR RESIDUE ETF B 404
source : AC8

40) chain B
residue 46
type METAL
ligand
sequence C
description Zinc 1; catalytic
source Swiss-Prot : SWS_FT_FI5

41) chain B
residue 67
type METAL
ligand
sequence H
description Zinc 1; catalytic
source Swiss-Prot : SWS_FT_FI5

42) chain B
residue 174
type METAL
ligand
sequence C
description Zinc 1; catalytic
source Swiss-Prot : SWS_FT_FI5

43) chain B
residue 97
type METAL
ligand
sequence C
description Zinc 2
source Swiss-Prot : SWS_FT_FI6

44) chain B
residue 100
type METAL
ligand
sequence C
description Zinc 2
source Swiss-Prot : SWS_FT_FI6

45) chain B
residue 103
type METAL
ligand
sequence C
description Zinc 2
source Swiss-Prot : SWS_FT_FI6

46) chain B
residue 111
type METAL
ligand
sequence C
description Zinc 2
source Swiss-Prot : SWS_FT_FI6

47) chain B
residue 223
type BINDING
ligand
sequence D
description NAD.
source Swiss-Prot : SWS_FT_FI7

48) chain B
residue 228
type BINDING
ligand
sequence K
description NAD.
source Swiss-Prot : SWS_FT_FI7

49) chain B
residue 369
type BINDING
ligand
sequence R
description NAD.
source Swiss-Prot : SWS_FT_FI7

50) chain B
residue 199-204
type NP_BIND
ligand
sequence GLGGAG
description NAD.
source Swiss-Prot : SWS_FT_FI8

51) chain B
residue 292-294
type NP_BIND
ligand
sequence VGV
description NAD.
source Swiss-Prot : SWS_FT_FI8

52) chain B
residue 66-80
type prosite
ligand
sequence GHEAAGIVESIGEGV
description Zinc-containing alcohol dehydrogenases signature. G-H-E-x-{EL}-G-{AP}-x(4)-[GA]-x(2)-[IVSAC]
source prosite : PS00059

53) chain B
residue 309
type binding
ligand NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
sequence L
description NICOTINAMIDE-ADENINE-DINUCLEOTIDE binding site
source pdb_hetatom : NAD_1a71_A_403

54) chain B
residue 46-48
type binding
ligand NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
sequence CRS
description NICOTINAMIDE-ADENINE-DINUCLEOTIDE binding site
source pdb_hetatom : NAD_1a71_B_403

55) chain B
residue 51
type binding
ligand NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
sequence H
description NICOTINAMIDE-ADENINE-DINUCLEOTIDE binding site
source pdb_hetatom : NAD_1a71_B_403

56) chain B
residue 93
type binding
ligand NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
sequence W
description NICOTINAMIDE-ADENINE-DINUCLEOTIDE binding site
source pdb_hetatom : NAD_1a71_B_403

57) chain B
residue 174-175
type binding
ligand NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
sequence CG
description NICOTINAMIDE-ADENINE-DINUCLEOTIDE binding site
source pdb_hetatom : NAD_1a71_B_403

58) chain B
residue 178
type binding
ligand NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
sequence T
description NICOTINAMIDE-ADENINE-DINUCLEOTIDE binding site
source pdb_hetatom : NAD_1a71_B_403

59) chain B
residue 199-204
type binding
ligand NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
sequence GLGGAG
description NICOTINAMIDE-ADENINE-DINUCLEOTIDE binding site
source pdb_hetatom : NAD_1a71_B_403

60) chain B
residue 222-225
type binding
ligand NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
sequence VDIN
description NICOTINAMIDE-ADENINE-DINUCLEOTIDE binding site
source pdb_hetatom : NAD_1a71_B_403

61) chain B
residue 228
type binding
ligand NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
sequence K
description NICOTINAMIDE-ADENINE-DINUCLEOTIDE binding site
source pdb_hetatom : NAD_1a71_B_403

62) chain B
residue 243
type binding
ligand NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
sequence P
description NICOTINAMIDE-ADENINE-DINUCLEOTIDE binding site
source pdb_hetatom : NAD_1a71_B_403

63) chain B
residue 268-271
type binding
ligand NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
sequence VIGR
description NICOTINAMIDE-ADENINE-DINUCLEOTIDE binding site
source pdb_hetatom : NAD_1a71_B_403

64) chain B
residue 274
type binding
ligand NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
sequence T
description NICOTINAMIDE-ADENINE-DINUCLEOTIDE binding site
source pdb_hetatom : NAD_1a71_B_403

65) chain B
residue 292-294
type binding
ligand NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
sequence VGV
description NICOTINAMIDE-ADENINE-DINUCLEOTIDE binding site
source pdb_hetatom : NAD_1a71_B_403

66) chain B
residue 317-320
type binding
ligand NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
sequence AIFG
description NICOTINAMIDE-ADENINE-DINUCLEOTIDE binding site
source pdb_hetatom : NAD_1a71_B_403

67) chain B
residue 362
type binding
ligand NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
sequence L
description NICOTINAMIDE-ADENINE-DINUCLEOTIDE binding site
source pdb_hetatom : NAD_1a71_B_403

68) chain B
residue 367-369
type binding
ligand NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
sequence SIR
description NICOTINAMIDE-ADENINE-DINUCLEOTIDE binding site
source pdb_hetatom : NAD_1a71_B_403

69) chain B
residue 46
type binding
ligand ETF: TRIFLUOROETHANOL
sequence C
description TRIFLUOROETHANOL binding site
source pdb_hetatom : ETF_1a71_B_404

70) chain B
residue 48
type binding
ligand ETF: TRIFLUOROETHANOL
sequence S
description TRIFLUOROETHANOL binding site
source pdb_hetatom : ETF_1a71_B_404

71) chain B
residue 57
type binding
ligand ETF: TRIFLUOROETHANOL
sequence L
description TRIFLUOROETHANOL binding site
source pdb_hetatom : ETF_1a71_B_404

72) chain B
residue 67
type binding
ligand ETF: TRIFLUOROETHANOL
sequence H
description TRIFLUOROETHANOL binding site
source pdb_hetatom : ETF_1a71_B_404

73) chain B
residue 93
type binding
ligand ETF: TRIFLUOROETHANOL
sequence W
description TRIFLUOROETHANOL binding site
source pdb_hetatom : ETF_1a71_B_404

74) chain B
residue 116
type binding
ligand ETF: TRIFLUOROETHANOL
sequence L
description TRIFLUOROETHANOL binding site
source pdb_hetatom : ETF_1a71_B_404

75) chain B
residue 140-141
type binding
ligand ETF: TRIFLUOROETHANOL
sequence FL
description TRIFLUOROETHANOL binding site
source pdb_hetatom : ETF_1a71_B_404

76) chain B
residue 174
type binding
ligand ETF: TRIFLUOROETHANOL
sequence C
description TRIFLUOROETHANOL binding site
source pdb_hetatom : ETF_1a71_B_404

77) chain B
residue 294
type binding
ligand ETF: TRIFLUOROETHANOL
sequence V
description TRIFLUOROETHANOL binding site
source pdb_hetatom : ETF_1a71_B_404

78) chain B
residue 57
type catalytic
ligand
sequence L
description Annotated By Reference To The Literature 1guf
source CSA : CSA2

79) chain B
residue 48
type catalytic
ligand
sequence S
description Annotated By Reference To The Literature 1guf
source CSA : CSA4

80) chain B
residue 51
type catalytic
ligand
sequence H
description Annotated By Reference To The Literature 1guf
source CSA : CSA4


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