eF-site ID 6iq5-AB
PDB Code 6iq5
Chain A, B

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Title Crystal Structure of CYP1B1 and Inhibitor Having Azide Group
Classification OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR
Compound Cytochrome P450 1B1
Source (CP1B1_HUMAN)
Sequence A:  QAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQAL
VQQGSAFADRPSFASFRVVSGGRSMAFGHYSEHWKVQRRA
AHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSAD
GAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSH
NEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRN
FSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGD
GARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPD
VQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRF
SSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDP
VKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCI
GEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTI
KPKSFKVNVTLRESMELLD
B:  QAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQAL
VQQGSAFADRPSFASFRVVSGGRSMAFGHYSEHWKVQRRA
AHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSAD
GAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLVD
VMPWPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPG
AAPRDMMDAFILSAEKKAAARLDLENVPATITDIFGASQD
TLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMG
DQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYH
IPKDTVVFVNQWSVNHDPVKWPNPENFDPARFLDKDGLIN
KDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDF
RANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLD
Description


Functional site

1) chain A
residue 117
type
sequence R
description binding site for residue HEM A 901
source : AC1

2) chain A
residue 133
type
sequence A
description binding site for residue HEM A 901
source : AC1

3) chain A
residue 141
type
sequence W
description binding site for residue HEM A 901
source : AC1

4) chain A
residue 145
type
sequence R
description binding site for residue HEM A 901
source : AC1

5) chain A
residue 152
type
sequence M
description binding site for residue HEM A 901
source : AC1

6) chain A
residue 327
type
sequence I
description binding site for residue HEM A 901
source : AC1

7) chain A
residue 330
type
sequence A
description binding site for residue HEM A 901
source : AC1

8) chain A
residue 331
type
sequence S
description binding site for residue HEM A 901
source : AC1

9) chain A
residue 334
type
sequence T
description binding site for residue HEM A 901
source : AC1

10) chain A
residue 335
type
sequence L
description binding site for residue HEM A 901
source : AC1

11) chain A
residue 394
type
sequence F
description binding site for residue HEM A 901
source : AC1

12) chain A
residue 395
type
sequence V
description binding site for residue HEM A 901
source : AC1

13) chain A
residue 398
type
sequence T
description binding site for residue HEM A 901
source : AC1

14) chain A
residue 399
type
sequence I
description binding site for residue HEM A 901
source : AC1

15) chain A
residue 401
type
sequence H
description binding site for residue HEM A 901
source : AC1

16) chain A
residue 424
type
sequence Q
description binding site for residue HEM A 901
source : AC1

17) chain A
residue 462
type
sequence I
description binding site for residue HEM A 901
source : AC1

18) chain A
residue 463
type
sequence F
description binding site for residue HEM A 901
source : AC1

19) chain A
residue 464
type
sequence S
description binding site for residue HEM A 901
source : AC1

20) chain A
residue 468
type
sequence R
description binding site for residue HEM A 901
source : AC1

21) chain A
residue 470
type
sequence C
description binding site for residue HEM A 901
source : AC1

22) chain A
residue 472
type
sequence G
description binding site for residue HEM A 901
source : AC1

23) chain A
residue 476
type
sequence S
description binding site for residue HEM A 901
source : AC1

24) chain A
residue 126
type
sequence V
description binding site for residue AQ0 A 902
source : AC2

25) chain A
residue 228
type
sequence N
description binding site for residue AQ0 A 902
source : AC2

26) chain A
residue 231
type
sequence F
description binding site for residue AQ0 A 902
source : AC2

27) chain A
residue 264
type
sequence L
description binding site for residue AQ0 A 902
source : AC2

28) chain A
residue 268
type
sequence F
description binding site for residue AQ0 A 902
source : AC2

29) chain A
residue 326
type
sequence D
description binding site for residue AQ0 A 902
source : AC2

30) chain A
residue 329
type
sequence G
description binding site for residue AQ0 A 902
source : AC2

31) chain A
residue 330
type
sequence A
description binding site for residue AQ0 A 902
source : AC2

32) chain A
residue 334
type
sequence T
description binding site for residue AQ0 A 902
source : AC2

33) chain A
residue 395
type
sequence V
description binding site for residue AQ0 A 902
source : AC2

34) chain A
residue 399
type
sequence I
description binding site for residue AQ0 A 902
source : AC2

35) chain A
residue 509
type
sequence L
description binding site for residue AQ0 A 902
source : AC2

36) chain A
residue 510
type
sequence T
description binding site for residue AQ0 A 902
source : AC2

37) chain B
residue 117
type
sequence R
description binding site for residue HEM B 900
source : AC3

38) chain B
residue 132
type
sequence M
description binding site for residue HEM B 900
source : AC3

39) chain B
residue 133
type
sequence A
description binding site for residue HEM B 900
source : AC3

40) chain B
residue 145
type
sequence R
description binding site for residue HEM B 900
source : AC3

41) chain B
residue 327
type
sequence I
description binding site for residue HEM B 900
source : AC3

42) chain B
residue 330
type
sequence A
description binding site for residue HEM B 900
source : AC3

43) chain B
residue 331
type
sequence S
description binding site for residue HEM B 900
source : AC3

44) chain B
residue 334
type
sequence T
description binding site for residue HEM B 900
source : AC3

45) chain B
residue 394
type
sequence F
description binding site for residue HEM B 900
source : AC3

46) chain B
residue 395
type
sequence V
description binding site for residue HEM B 900
source : AC3

47) chain B
residue 398
type
sequence T
description binding site for residue HEM B 900
source : AC3

48) chain B
residue 399
type
sequence I
description binding site for residue HEM B 900
source : AC3

49) chain B
residue 401
type
sequence H
description binding site for residue HEM B 900
source : AC3

50) chain B
residue 462
type
sequence I
description binding site for residue HEM B 900
source : AC3

51) chain B
residue 463
type
sequence F
description binding site for residue HEM B 900
source : AC3

52) chain B
residue 464
type
sequence S
description binding site for residue HEM B 900
source : AC3

53) chain B
residue 468
type
sequence R
description binding site for residue HEM B 900
source : AC3

54) chain B
residue 470
type
sequence C
description binding site for residue HEM B 900
source : AC3

55) chain B
residue 471
type
sequence I
description binding site for residue HEM B 900
source : AC3

56) chain B
residue 472
type
sequence G
description binding site for residue HEM B 900
source : AC3

57) chain B
residue 476
type
sequence S
description binding site for residue HEM B 900
source : AC3

58) chain A
residue 395
type SITE
sequence V
description Major determinant of CYP1B1 17beta-estradiol hydroxylation regiospecificity
source Swiss-Prot : SWS_FT_FI2

59) chain B
residue 395
type SITE
sequence V
description Major determinant of CYP1B1 17beta-estradiol hydroxylation regiospecificity
source Swiss-Prot : SWS_FT_FI2

60) chain A
residue 470
type BINDING
sequence C
description axial binding residue => ECO:0000269|PubMed:21147782, ECO:0007744|PDB:3PM0
source Swiss-Prot : SWS_FT_FI1

61) chain B
residue 470
type BINDING
sequence C
description axial binding residue => ECO:0000269|PubMed:21147782, ECO:0007744|PDB:3PM0
source Swiss-Prot : SWS_FT_FI1

62) chain A
residue 463-472
type prosite
sequence FSVGKRRCIG
description CYTOCHROME_P450 Cytochrome P450 cysteine heme-iron ligand signature. FSvGKRRCIG
source prosite : PS00086


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