eF-site ID 6ma8-A
PDB Code 6ma8
Chain A

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Title Human CYP3A4 bound to PMSF
Classification OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
Compound Cytochrome P450 3A4
Source (CP3A4_HUMAN)
Sequence A:  GTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECH
KKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNR
RPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEM
VPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVIT
STSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITV
FPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDRV
DFLQLMIDSQNSHKALSDLELVAQSIIFIFAGYETTSSVL
SFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQME
YLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVV
MIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTP
FGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIP
LKLSLGGLLQPEKPVVLKVESRD
Description (1)  Cytochrome P450 3A4 (E.C.1.14.14.-,1.14.14.56,1.14.14.55)


Functional site

1) chain A
residue 105
type
ligand
sequence R
description binding site for residue HEM A 601
source : AC1

2) chain A
residue 118
type
ligand
sequence I
description binding site for residue HEM A 601
source : AC1

3) chain A
residue 119
type
ligand
sequence S
description binding site for residue HEM A 601
source : AC1

4) chain A
residue 126
type
ligand
sequence W
description binding site for residue HEM A 601
source : AC1

5) chain A
residue 130
type
ligand
sequence R
description binding site for residue HEM A 601
source : AC1

6) chain A
residue 137
type
ligand
sequence F
description binding site for residue HEM A 601
source : AC1

7) chain A
residue 305
type
ligand
sequence A
description binding site for residue HEM A 601
source : AC1

8) chain A
residue 306
type
ligand
sequence G
description binding site for residue HEM A 601
source : AC1

9) chain A
residue 370
type
ligand
sequence A
description binding site for residue HEM A 601
source : AC1

10) chain A
residue 375
type
ligand
sequence R
description binding site for residue HEM A 601
source : AC1

11) chain A
residue 434
type
ligand
sequence P
description binding site for residue HEM A 601
source : AC1

12) chain A
residue 435
type
ligand
sequence F
description binding site for residue HEM A 601
source : AC1

13) chain A
residue 436
type
ligand
sequence G
description binding site for residue HEM A 601
source : AC1

14) chain A
residue 437
type
ligand
sequence S
description binding site for residue HEM A 601
source : AC1

15) chain A
residue 440
type
ligand
sequence R
description binding site for residue HEM A 601
source : AC1

16) chain A
residue 441
type
ligand
sequence N
description binding site for residue HEM A 601
source : AC1

17) chain A
residue 442
type
ligand
sequence C
description binding site for residue HEM A 601
source : AC1

18) chain A
residue 443
type
ligand
sequence I
description binding site for residue HEM A 601
source : AC1

19) chain A
residue 55
type
ligand
sequence K
description binding site for residue GOL A 602
source : AC2

20) chain A
residue 56
type
ligand
sequence G
description binding site for residue GOL A 602
source : AC2

21) chain A
residue 57
type
ligand
sequence F
description binding site for residue GOL A 602
source : AC2

22) chain A
residue 58
type
ligand
sequence C
description binding site for residue GOL A 602
source : AC2

23) chain A
residue 59
type
ligand
sequence M
description binding site for residue GOL A 602
source : AC2

24) chain A
residue 371
type
ligand
sequence M
description binding site for residue GOL A 602
source : AC2

25) chain A
residue 478
type
ligand
sequence S
description binding site for residue GOL A 602
source : AC2

26) chain A
residue 480
type
ligand
sequence G
description binding site for residue GOL A 602
source : AC2

27) chain A
residue 481
type
ligand
sequence G
description binding site for residue GOL A 602
source : AC2

28) chain A
residue 482
type
ligand
sequence L
description binding site for residue GOL A 602
source : AC2

29) chain A
residue 52
type
ligand
sequence S
description binding site for residue GOL A 603
source : AC3

30) chain A
residue 63
type
ligand
sequence E
description binding site for residue GOL A 603
source : AC3

31) chain A
residue 64
type
ligand
sequence C
description binding site for residue GOL A 603
source : AC3

32) chain A
residue 67
type
ligand
sequence K
description binding site for residue GOL A 603
source : AC3

33) chain A
residue 68
type
ligand
sequence Y
description binding site for residue GOL A 603
source : AC3

34) chain A
residue 105
type
ligand
sequence R
description binding site for residue PMF A 604
source : AC4

35) chain A
residue 119
type
ligand
sequence S
description binding site for residue PMF A 604
source : AC4

36) chain A
residue 212
type
ligand
sequence R
description binding site for residue PMF A 604
source : AC4

37) chain A
residue 301
type
ligand
sequence I
description binding site for residue PMF A 604
source : AC4

38) chain A
residue 304
type
ligand
sequence F
description binding site for residue PMF A 604
source : AC4

39) chain A
residue 305
type
ligand
sequence A
description binding site for residue PMF A 604
source : AC4

40) chain A
residue 209
type
ligand
sequence K
description binding site for residue EDO A 605
source : AC5

41) chain A
residue 211
type
ligand
sequence L
description binding site for residue EDO A 605
source : AC5

42) chain A
residue 213
type
ligand
sequence F
description binding site for residue EDO A 605
source : AC5

43) chain A
residue 242
type
ligand
sequence P
description binding site for residue EDO A 605
source : AC5

44) chain A
residue 217
type
ligand
sequence D
description binding site for residue EDO A 606
source : AC6

45) chain A
residue 240
type
ligand
sequence V
description binding site for residue EDO A 606
source : AC6

46) chain A
residue 34
type
ligand
sequence K
description binding site for residue EDO A 607
source : AC7

47) chain A
residue 326
type
ligand
sequence D
description binding site for residue EDO A 607
source : AC7

48) chain A
residue 330
type
ligand
sequence K
description binding site for residue EDO A 607
source : AC7

49) chain A
residue 308
type
ligand
sequence E
description binding site for residue EDO A 608
source : AC8

50) chain A
residue 312
type
ligand
sequence S
description binding site for residue EDO A 608
source : AC8

51) chain A
residue 483
type
ligand
sequence L
description binding site for residue EDO A 608
source : AC8

52) chain A
residue 173
type
ligand
sequence K
description binding site for residue EDO A 609
source : AC9

53) chain A
residue 177
type
ligand
sequence G
description binding site for residue EDO A 609
source : AC9

54) chain A
residue 308
type
ligand
sequence E
description binding site for residue EDO A 609
source : AC9

55) chain A
residue 311
type
ligand
sequence S
description binding site for residue EDO A 609
source : AC9

56) chain A
residue 155
type
ligand
sequence V
description binding site for residue EDO A 610
source : AD1

57) chain A
residue 158
type
ligand
sequence R
description binding site for residue EDO A 610
source : AD1

58) chain A
residue 194
type
ligand
sequence D
description binding site for residue EDO A 610
source : AD1

59) chain A
residue 330
type
ligand
sequence K
description binding site for residue EDO A 611
source : AD2

60) chain A
residue 219
type
ligand
sequence F
description binding site for residue DMS A 612
source : AD3

61) chain A
residue 34
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence K
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_607

62) chain A
residue 41
type binding
ligand GOL: GLYCEROL
sequence P
description GLYCEROL binding site
source pdb_hetatom : GOL_6ma8_A_603

63) chain A
residue 52
type binding
ligand GOL: GLYCEROL
sequence S
description GLYCEROL binding site
source pdb_hetatom : GOL_6ma8_A_603

64) chain A
residue 60
type binding
ligand GOL: GLYCEROL
sequence F
description GLYCEROL binding site
source pdb_hetatom : GOL_6ma8_A_603

65) chain A
residue 63-64
type binding
ligand GOL: GLYCEROL
sequence EC
description GLYCEROL binding site
source pdb_hetatom : GOL_6ma8_A_603

66) chain A
residue 67-68
type binding
ligand GOL: GLYCEROL
sequence KY
description GLYCEROL binding site
source pdb_hetatom : GOL_6ma8_A_603

67) chain A
residue 55-59
type binding
ligand GOL: GLYCEROL
sequence KGFCM
description GLYCEROL binding site
source pdb_hetatom : GOL_6ma8_A_602

68) chain A
residue 216
type binding
ligand GOL: GLYCEROL
sequence L
description GLYCEROL binding site
source pdb_hetatom : GOL_6ma8_A_602

69) chain A
residue 371
type binding
ligand GOL: GLYCEROL
sequence M
description GLYCEROL binding site
source pdb_hetatom : GOL_6ma8_A_602

70) chain A
residue 477-483
type binding
ligand GOL: GLYCEROL
sequence LSLGGLL
description GLYCEROL binding site
source pdb_hetatom : GOL_6ma8_A_602

71) chain A
residue 94
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence L
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

72) chain A
residue 105
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence R
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

73) chain A
residue 118-119
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence IS
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

74) chain A
residue 126
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence W
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

75) chain A
residue 130
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence R
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

76) chain A
residue 137
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence F
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

77) chain A
residue 271
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence F
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

78) chain A
residue 301-302
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence IF
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

79) chain A
residue 305-306
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence AG
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

80) chain A
residue 309-310
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence TT
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

81) chain A
residue 313
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence V
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

82) chain A
residue 364
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence L
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

83) chain A
residue 369-370
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence IA
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

84) chain A
residue 373
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence L
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

85) chain A
residue 375
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence R
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

86) chain A
residue 433-437
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence TPFGS
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

87) chain A
residue 440-444
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence RNCIG
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

88) chain A
residue 447-448
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence FA
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

89) chain A
residue 452
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence M
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_6ma8_A_601

90) chain A
residue 105
type binding
ligand PMF: PHENYLMETHYLSULFONYL FLUORIDE
sequence R
description PHENYLMETHYLSULFONYL FLUORIDE binding site
source pdb_hetatom : PMF_6ma8_A_604

91) chain A
residue 119
type binding
ligand PMF: PHENYLMETHYLSULFONYL FLUORIDE
sequence S
description PHENYLMETHYLSULFONYL FLUORIDE binding site
source pdb_hetatom : PMF_6ma8_A_604

92) chain A
residue 212
type binding
ligand PMF: PHENYLMETHYLSULFONYL FLUORIDE
sequence R
description PHENYLMETHYLSULFONYL FLUORIDE binding site
source pdb_hetatom : PMF_6ma8_A_604

93) chain A
residue 301
type binding
ligand PMF: PHENYLMETHYLSULFONYL FLUORIDE
sequence I
description PHENYLMETHYLSULFONYL FLUORIDE binding site
source pdb_hetatom : PMF_6ma8_A_604

94) chain A
residue 304-305
type binding
ligand PMF: PHENYLMETHYLSULFONYL FLUORIDE
sequence FA
description PHENYLMETHYLSULFONYL FLUORIDE binding site
source pdb_hetatom : PMF_6ma8_A_604

95) chain A
residue 370
type binding
ligand PMF: PHENYLMETHYLSULFONYL FLUORIDE
sequence A
description PHENYLMETHYLSULFONYL FLUORIDE binding site
source pdb_hetatom : PMF_6ma8_A_604

96) chain A
residue 155
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence V
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_610

97) chain A
residue 158-159
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence RN
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_610

98) chain A
residue 194
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence D
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_610

99) chain A
residue 173-174
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence KD
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_609

100) chain A
residue 177
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence G
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_609

101) chain A
residue 211
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence L
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_609

102) chain A
residue 307-308
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence YE
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_609

103) chain A
residue 311
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence S
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_609

104) chain A
residue 209-213
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence KLLRF
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_605

105) chain A
residue 240-242
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence VFP
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_605

106) chain A
residue 304
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence F
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_605

107) chain A
residue 212
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence R
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_608

108) chain A
residue 308-309
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence ET
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_608

109) chain A
residue 312
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence S
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_608

110) chain A
residue 369
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence I
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_608

111) chain A
residue 482-484
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence LLQ
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_608

112) chain A
residue 213
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence F
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_606

113) chain A
residue 217
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence D
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_606

114) chain A
residue 219-220
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence FF
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_606

115) chain A
residue 240
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence V
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_606

116) chain A
residue 219
type binding
ligand DMS: DIMETHYL SULFOXIDE
sequence F
description DIMETHYL SULFOXIDE binding site
source pdb_hetatom : DMS_6ma8_A_612

117) chain A
residue 238-240
type binding
ligand DMS: DIMETHYL SULFOXIDE
sequence ICV
description DIMETHYL SULFOXIDE binding site
source pdb_hetatom : DMS_6ma8_A_612

118) chain A
residue 330
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence K
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_611

119) chain A
residue 334
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence E
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_611

120) chain A
residue 354-355
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence EY
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_611

121) chain A
residue 358
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence M
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_611

122) chain A
residue 417
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence E
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_611

123) chain A
residue 420
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence S
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6ma8_A_611


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