eF-site ID 2ipj-B
PDB Code 2ipj
Chain B

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Title Crystal structure of h3alpha-hydroxysteroid dehydrogenase type 3 mutant Y24A in complex with NADP+ and epi-testosterone
Classification OXIDOREDUCTASE
Compound Aldo-keto reductase family 1 member C2
Source Homo sapiens (Human) (AK1C2_HUMAN)
Sequence B:  SKYQCVKLNDGHFMPVLGFGTAAPAEVPKSKALEAVKLAI
EAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYT
SKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSV
KPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKS
IGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKL
LDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLC
ALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQ
VFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDE
Y
Description (1)  Crystal structure of h3alpha-hydroxysteroid dehydrogenase type 3 mutant Y24A in complex with NADP+ and epi-testosterone


Functional site

1) chain B
residue 276
type
ligand
sequence R
description BINDING SITE FOR RESIDUE SO4 B 324
source : AC1

2) chain B
residue 91
type
ligand
sequence R
description BINDING SITE FOR RESIDUE SO4 B 325
source : AC3

3) chain B
residue 91
type
ligand
sequence R
description BINDING SITE FOR RESIDUE SO4 B 325
source : AC3

4) chain B
residue 91
type
ligand
sequence R
description BINDING SITE FOR RESIDUE SO4 B 325
source : AC3

5) chain B
residue 22
type
ligand
sequence G
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

6) chain B
residue 23
type
ligand
sequence T
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

7) chain B
residue 24
type
ligand
sequence A
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

8) chain B
residue 50
type
ligand
sequence D
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

9) chain B
residue 55
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

10) chain B
residue 84
type
ligand
sequence K
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

11) chain B
residue 117
type
ligand
sequence H
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

12) chain B
residue 166
type
ligand
sequence S
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

13) chain B
residue 167
type
ligand
sequence N
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

14) chain B
residue 190
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

15) chain B
residue 216
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

16) chain B
residue 217
type
ligand
sequence S
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

17) chain B
residue 218
type
ligand
sequence A
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

18) chain B
residue 219
type
ligand
sequence L
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

19) chain B
residue 221
type
ligand
sequence S
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

20) chain B
residue 236
type
ligand
sequence L
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

21) chain B
residue 253
type
ligand
sequence A
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

22) chain B
residue 268
type
ligand
sequence L
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

23) chain B
residue 270
type
ligand
sequence K
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

24) chain B
residue 271
type
ligand
sequence S
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

25) chain B
residue 272
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

26) chain B
residue 276
type
ligand
sequence R
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

27) chain B
residue 279
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

28) chain B
residue 280
type
ligand
sequence N
description BINDING SITE FOR RESIDUE NAP B 2
source : AC5

29) chain B
residue 54
type
ligand
sequence V
description BINDING SITE FOR RESIDUE FFA B 326
source : AC7

30) chain B
residue 55
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE FFA B 326
source : AC7

31) chain B
residue 117
type
ligand
sequence H
description BINDING SITE FOR RESIDUE FFA B 326
source : AC7

32) chain B
residue 227
type
ligand
sequence W
description BINDING SITE FOR RESIDUE FFA B 326
source : AC7

33) chain B
residue 5
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE BME B 327
source : AC9

34) chain B
residue 7
type
ligand
sequence C
description BINDING SITE FOR RESIDUE BME B 327
source : AC9

35) chain B
residue 15
type
ligand
sequence F
description BINDING SITE FOR RESIDUE BME B 327
source : AC9

36) chain B
residue 290
type
ligand
sequence S
description BINDING SITE FOR RESIDUE EDO A 328
source : BC2

37) chain B
residue 11
type
ligand
sequence N
description BINDING SITE FOR RESIDUE EDO B 328
source : BC3

38) chain B
residue 184
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE EDO B 328
source : BC3

39) chain B
residue 185
type
ligand
sequence K
description BINDING SITE FOR RESIDUE EDO B 328
source : BC3

40) chain B
residue 109
type
ligand
sequence D
description BINDING SITE FOR RESIDUE EDO B 329
source : BC4

41) chain B
residue 157
type
ligand
sequence A
description BINDING SITE FOR RESIDUE EDO B 329
source : BC4

42) chain B
residue 158
type
ligand
sequence G
description BINDING SITE FOR RESIDUE EDO B 329
source : BC4

43) chain B
residue 6
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE EDO B 330
source : BC7

44) chain B
residue 17
type
ligand
sequence P
description BINDING SITE FOR RESIDUE EDO B 330
source : BC7

45) chain B
residue 18
type
ligand
sequence V
description BINDING SITE FOR RESIDUE EDO B 330
source : BC7

46) chain B
residue 19
type
ligand
sequence L
description BINDING SITE FOR RESIDUE EDO B 330
source : BC7

47) chain B
residue 45
type
ligand
sequence G
description BINDING SITE FOR RESIDUE EDO B 330
source : BC7

48) chain B
residue 47
type
ligand
sequence H
description BINDING SITE FOR RESIDUE EDO B 330
source : BC7

49) chain B
residue 284
type
ligand
sequence F
description BINDING SITE FOR RESIDUE EDO B 330
source : BC7

50) chain B
residue 185
type
ligand
sequence K
description BINDING SITE FOR RESIDUE EDO B 331
source : BC8

51) chain B
residue 208
type
ligand
sequence S
description BINDING SITE FOR RESIDUE EDO B 331
source : BC8

52) chain B
residue 53
type ACT_SITE
ligand
sequence H
description Proton donor.
source Swiss-Prot : SWS_FT_FI7

53) chain B
residue 48
type BINDING
ligand
sequence H
description NADP. {ECO:0000269|PubMed:11513593, ECO:0000269|PubMed:11514561, ECO:0000269|PubMed:15929998, ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17442338}.
source Swiss-Prot : SWS_FT_FI8

54) chain B
residue 188
type BINDING
ligand
sequence C
description NADP. {ECO:0000269|PubMed:11513593, ECO:0000269|PubMed:11514561, ECO:0000269|PubMed:15929998, ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17442338}.
source Swiss-Prot : SWS_FT_FI8

55) chain B
residue 22
type BINDING
ligand
sequence G
description Substrate. {ECO:0000250}.
source Swiss-Prot : SWS_FT_FI9

56) chain B
residue 220
type BINDING
ligand
sequence G
description Substrate. {ECO:0000250}.
source Swiss-Prot : SWS_FT_FI9

57) chain B
residue 115
type BINDING
ligand
sequence L
description Substrate.
source Swiss-Prot : SWS_FT_FI10

58) chain B
residue 225
type BINDING
ligand
sequence E
description Substrate.
source Swiss-Prot : SWS_FT_FI10

59) chain B
residue 82
type SITE
ligand
sequence T
description Lowers pKa of active site Tyr. {ECO:0000250}.
source Swiss-Prot : SWS_FT_FI11

60) chain B
residue 18-22
type NP_BIND
ligand
sequence VLGFG
description NADP. {ECO:0000269|PubMed:11513593, ECO:0000269|PubMed:11514561, ECO:0000269|PubMed:15929998, ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17442338}.
source Swiss-Prot : SWS_FT_FI12

61) chain B
residue 164-165
type NP_BIND
ligand
sequence GV
description NADP. {ECO:0000269|PubMed:11513593, ECO:0000269|PubMed:11514561, ECO:0000269|PubMed:15929998, ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17442338}.
source Swiss-Prot : SWS_FT_FI12

62) chain B
residue 214-220
type NP_BIND
ligand
sequence VAYSALG
description NADP. {ECO:0000269|PubMed:11513593, ECO:0000269|PubMed:11514561, ECO:0000269|PubMed:15929998, ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17442338}.
source Swiss-Prot : SWS_FT_FI12

63) chain B
residue 268-278
type NP_BIND
ligand
sequence LAKSYNEQRIR
description NADP. {ECO:0000269|PubMed:11513593, ECO:0000269|PubMed:11514561, ECO:0000269|PubMed:15929998, ECO:0000269|PubMed:17034817, ECO:0000269|PubMed:17442338}.
source Swiss-Prot : SWS_FT_FI12

64) chain B
residue 151-168
type prosite
ligand
sequence MEKCKDAGLAKSIGVSNF
description Aldo/keto reductase family signature 2. [LIVMFY]-x(8)-{L}-[KREQ]-{K}-[LIVM]-G-[LIVM]-[SC]-N-[FY]
source prosite : PS00062

65) chain B
residue 268-283
type prosite
ligand
sequence LAKSYNEQRIRQNVQV
description Aldo/keto reductase family putative active site signature. [LIVM]-[PAIV]-[KR]-[ST]-{EPQG}-{RFI}-x(2)-R-{SVAF}-x-[GSTAEQK]-[NSL]-x
source prosite : PS00063

66) chain B
residue 4-5
type binding
ligand BME: BETA-MERCAPTOETHANOL
sequence KY
description BETA-MERCAPTOETHANOL binding site
source pdb_hetatom : BME_2ipj_A_326

67) chain B
residue 7
type binding
ligand BME: BETA-MERCAPTOETHANOL
sequence C
description BETA-MERCAPTOETHANOL binding site
source pdb_hetatom : BME_2ipj_A_326

68) chain B
residue 3-5
type binding
ligand BME: BETA-MERCAPTOETHANOL
sequence SKY
description BETA-MERCAPTOETHANOL binding site
source pdb_hetatom : BME_2ipj_B_327

69) chain B
residue 7
type binding
ligand BME: BETA-MERCAPTOETHANOL
sequence C
description BETA-MERCAPTOETHANOL binding site
source pdb_hetatom : BME_2ipj_B_327

70) chain B
residue 15-16
type binding
ligand BME: BETA-MERCAPTOETHANOL
sequence FM
description BETA-MERCAPTOETHANOL binding site
source pdb_hetatom : BME_2ipj_B_327

71) chain B
residue 289-290
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence TS
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_2ipj_A_328

72) chain B
residue 5-6
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence YQ
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_2ipj_B_330

73) chain B
residue 17-20
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence PVLG
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_2ipj_B_330

74) chain B
residue 45-48
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence GFHH
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_2ipj_B_330

75) chain B
residue 284
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence F
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_2ipj_B_330

76) chain B
residue 11-12
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence ND
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_2ipj_B_328

77) chain B
residue 183-185
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence KYK
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_2ipj_B_328

78) chain B
residue 21-24
type binding
ligand NAP: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence FGTA
description NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NAP_2ipj_B_2

79) chain B
residue 50-51
type binding
ligand NAP: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence DS
description NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NAP_2ipj_B_2

80) chain B
residue 55
type binding
ligand NAP: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence Y
description NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NAP_2ipj_B_2

81) chain B
residue 84
type binding
ligand NAP: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence K
description NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NAP_2ipj_B_2

82) chain B
residue 117
type binding
ligand NAP: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence H
description NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NAP_2ipj_B_2

83) chain B
residue 166-167
type binding
ligand NAP: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence SN
description NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NAP_2ipj_B_2

84) chain B
residue 190
type binding
ligand NAP: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence Q
description NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NAP_2ipj_B_2

85) chain B
residue 216-222
type binding
ligand NAP: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence YSALGSH
description NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NAP_2ipj_B_2

86) chain B
residue 236
type binding
ligand NAP: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence L
description NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NAP_2ipj_B_2

87) chain B
residue 251
type binding
ligand NAP: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence T
description NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NAP_2ipj_B_2

88) chain B
residue 253
type binding
ligand NAP: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence A
description NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NAP_2ipj_B_2

89) chain B
residue 268-273
type binding
ligand NAP: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence LAKSYN
description NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NAP_2ipj_B_2

90) chain B
residue 276
type binding
ligand NAP: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence R
description NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NAP_2ipj_B_2

91) chain B
residue 279-280
type binding
ligand NAP: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence QN
description NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NAP_2ipj_B_2

92) chain B
residue 306
type binding
ligand NAP: NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
sequence L
description NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE binding site
source pdb_hetatom : NAP_2ipj_B_2

93) chain B
residue 24
type binding
ligand FFA: (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE
sequence A
description (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE binding site
source pdb_hetatom : FFA_2ipj_B_326

94) chain B
residue 54-55
type binding
ligand FFA: (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE
sequence VY
description (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE binding site
source pdb_hetatom : FFA_2ipj_B_326

95) chain B
residue 86
type binding
ligand FFA: (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE
sequence W
description (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE binding site
source pdb_hetatom : FFA_2ipj_B_326

96) chain B
residue 117
type binding
ligand FFA: (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE
sequence H
description (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE binding site
source pdb_hetatom : FFA_2ipj_B_326

97) chain B
residue 128-129
type binding
ligand FFA: (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE
sequence VI
description (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE binding site
source pdb_hetatom : FFA_2ipj_B_326

98) chain B
residue 167
type binding
ligand FFA: (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE
sequence N
description (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE binding site
source pdb_hetatom : FFA_2ipj_B_326

99) chain B
residue 222
type binding
ligand FFA: (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE
sequence H
description (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE binding site
source pdb_hetatom : FFA_2ipj_B_326

100) chain B
residue 227
type binding
ligand FFA: (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE
sequence W
description (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE binding site
source pdb_hetatom : FFA_2ipj_B_326

101) chain B
residue 306
type binding
ligand FFA: (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE
sequence L
description (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE binding site
source pdb_hetatom : FFA_2ipj_B_326

102) chain B
residue 308
type binding
ligand FFA: (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE
sequence L
description (10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE binding site
source pdb_hetatom : FFA_2ipj_B_326

103) chain B
residue 109-110
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence DY
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_2ipj_B_329

104) chain B
residue 157-159
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence AGL
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_2ipj_B_329

105) chain B
residue 185
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence K
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_2ipj_B_331

106) chain B
residue 208-209
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence SK
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_2ipj_B_331

107) chain B
residue 84
type catalytic
ligand
sequence K
description Annotated By Reference To The Literature 1mrq
source CSA : CSA2

108) chain B
residue 117
type catalytic
ligand
sequence H
description Annotated By Reference To The Literature 1mrq
source CSA : CSA2

109) chain B
residue 50
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1mrq
source CSA : CSA2

110) chain B
residue 55
type catalytic
ligand
sequence Y
description Annotated By Reference To The Literature 1mrq
source CSA : CSA2

111) chain B
residue 84
type catalytic
ligand
sequence K
description Annotated By Reference To The Literature 1mrq
source CSA : CSA4

112) chain B
residue 55
type catalytic
ligand
sequence Y
description Annotated By Reference To The Literature 1mrq
source CSA : CSA4


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