eF-site ID 3nlz-A
PDB Code 3nlz
Chain A

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Title Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-(2,2-Difluoro-2-phenylethylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine
Classification OXIDOREDUCTASE
Compound Nitric oxide synthase, brain
Source Rattus norvegicus (Rat) (NOS1_RAT)
Sequence A:  RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLP
VRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKE
IESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVF
DARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTD
GKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIR
HPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGW
YMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKD
QALVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYR
CRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVW
Description (1)  Nitric oxide synthase, brain (E.C.1.14.13.39)


Functional site

1) chain A
residue 409
type
ligand
sequence W
description BINDING SITE FOR RESIDUE HEM A 750
source : AC1

2) chain A
residue 415
type
ligand
sequence C
description BINDING SITE FOR RESIDUE HEM A 750
source : AC1

3) chain A
residue 457
type
ligand
sequence S
description BINDING SITE FOR RESIDUE HEM A 750
source : AC1

4) chain A
residue 570
type
ligand
sequence M
description BINDING SITE FOR RESIDUE HEM A 750
source : AC1

5) chain A
residue 584
type
ligand
sequence F
description BINDING SITE FOR RESIDUE HEM A 750
source : AC1

6) chain A
residue 585
type
ligand
sequence S
description BINDING SITE FOR RESIDUE HEM A 750
source : AC1

7) chain A
residue 586
type
ligand
sequence G
description BINDING SITE FOR RESIDUE HEM A 750
source : AC1

8) chain A
residue 587
type
ligand
sequence W
description BINDING SITE FOR RESIDUE HEM A 750
source : AC1

9) chain A
residue 592
type
ligand
sequence E
description BINDING SITE FOR RESIDUE HEM A 750
source : AC1

10) chain A
residue 678
type
ligand
sequence W
description BINDING SITE FOR RESIDUE HEM A 750
source : AC1

11) chain A
residue 704
type
ligand
sequence F
description BINDING SITE FOR RESIDUE HEM A 750
source : AC1

12) chain A
residue 334
type
ligand
sequence S
description BINDING SITE FOR RESIDUE H4B A 760
source : AC2

13) chain A
residue 596
type
ligand
sequence R
description BINDING SITE FOR RESIDUE H4B A 760
source : AC2

14) chain A
residue 677
type
ligand
sequence V
description BINDING SITE FOR RESIDUE H4B A 760
source : AC2

15) chain A
residue 678
type
ligand
sequence W
description BINDING SITE FOR RESIDUE H4B A 760
source : AC2

16) chain A
residue 587
type
ligand
sequence W
description BINDING SITE FOR RESIDUE ACT A 860
source : AC3

17) chain A
residue 649
type
ligand
sequence V
description BINDING SITE FOR RESIDUE ACT A 860
source : AC3

18) chain A
residue 657
type
ligand
sequence S
description BINDING SITE FOR RESIDUE ACT A 860
source : AC3

19) chain A
residue 336
type
ligand
sequence M
description BINDING SITE FOR RESIDUE 3XD A 800
source : AC4

20) chain A
residue 414
type
ligand
sequence R
description BINDING SITE FOR RESIDUE 3XD A 800
source : AC4

21) chain A
residue 478
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE 3XD A 800
source : AC4

22) chain A
residue 565
type
ligand
sequence P
description BINDING SITE FOR RESIDUE 3XD A 800
source : AC4

23) chain A
residue 567
type
ligand
sequence V
description BINDING SITE FOR RESIDUE 3XD A 800
source : AC4

24) chain A
residue 587
type
ligand
sequence W
description BINDING SITE FOR RESIDUE 3XD A 800
source : AC4

25) chain A
residue 588
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE 3XD A 800
source : AC4

26) chain A
residue 592
type
ligand
sequence E
description BINDING SITE FOR RESIDUE 3XD A 800
source : AC4

27) chain A
residue 678
type
ligand
sequence W
description BINDING SITE FOR RESIDUE 3XD A 800
source : AC4

28) chain A
residue 706
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE 3XD A 800
source : AC4

29) chain A
residue 326
type
ligand
sequence C
description BINDING SITE FOR RESIDUE ZN A 900
source : AC5

30) chain A
residue 331
type
ligand
sequence C
description BINDING SITE FOR RESIDUE ZN A 900
source : AC5

31) chain A
residue 676
type
ligand
sequence W
description BINDING SITE FOR RESIDUE H4B B 760
source : AC7

32) chain A
residue 691
type
ligand
sequence F
description BINDING SITE FOR RESIDUE H4B B 760
source : AC7

33) chain A
residue 692
type
ligand
sequence H
description BINDING SITE FOR RESIDUE H4B B 760
source : AC7

34) chain A
residue 693
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE H4B B 760
source : AC7

35) chain A
residue 694
type
ligand
sequence E
description BINDING SITE FOR RESIDUE H4B B 760
source : AC7

36) chain A
residue 306
type
ligand
sequence W
description BINDING SITE FOR RESIDUE 3XD B 800
source : AC9

37) chain A
residue 414-421
type prosite
ligand
sequence RCVGRIQW
description Nitric oxide synthase (NOS) signature. [GR]-C-[IV]-G-R-[ILS]-x-W
source prosite : PS60001

38) chain A
residue 306
type binding
ligand H4B: 5,6,7,8-TETRAHYDROBIOPTERIN
sequence W
description 5,6,7,8-TETRAHYDROBIOPTERIN binding site
source pdb_hetatom : H4B_3nlz_B_760

39) chain A
residue 676
type binding
ligand H4B: 5,6,7,8-TETRAHYDROBIOPTERIN
sequence W
description 5,6,7,8-TETRAHYDROBIOPTERIN binding site
source pdb_hetatom : H4B_3nlz_B_760

40) chain A
residue 691-694
type binding
ligand H4B: 5,6,7,8-TETRAHYDROBIOPTERIN
sequence FHQE
description 5,6,7,8-TETRAHYDROBIOPTERIN binding site
source pdb_hetatom : H4B_3nlz_B_760

41) chain A
residue 306
type binding
ligand 3XD: 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
sequence W
description 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine binding site
source pdb_hetatom : 3XD_3nlz_B_800

42) chain A
residue 334-336
type binding
ligand H4B: 5,6,7,8-TETRAHYDROBIOPTERIN
sequence SIM
description 5,6,7,8-TETRAHYDROBIOPTERIN binding site
source pdb_hetatom : H4B_3nlz_A_760

43) chain A
residue 596
type binding
ligand H4B: 5,6,7,8-TETRAHYDROBIOPTERIN
sequence R
description 5,6,7,8-TETRAHYDROBIOPTERIN binding site
source pdb_hetatom : H4B_3nlz_A_760

44) chain A
residue 677-678
type binding
ligand H4B: 5,6,7,8-TETRAHYDROBIOPTERIN
sequence VW
description 5,6,7,8-TETRAHYDROBIOPTERIN binding site
source pdb_hetatom : H4B_3nlz_A_760

45) chain A
residue 336-337
type binding
ligand 3XD: 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
sequence ML
description 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine binding site
source pdb_hetatom : 3XD_3nlz_A_800

46) chain A
residue 414
type binding
ligand 3XD: 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
sequence R
description 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine binding site
source pdb_hetatom : 3XD_3nlz_A_800

47) chain A
residue 478
type binding
ligand 3XD: 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
sequence Q
description 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine binding site
source pdb_hetatom : 3XD_3nlz_A_800

48) chain A
residue 565-567
type binding
ligand 3XD: 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
sequence PAV
description 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine binding site
source pdb_hetatom : 3XD_3nlz_A_800

49) chain A
residue 570
type binding
ligand 3XD: 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
sequence M
description 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine binding site
source pdb_hetatom : 3XD_3nlz_A_800

50) chain A
residue 584-589
type binding
ligand 3XD: 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
sequence FSGWYM
description 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine binding site
source pdb_hetatom : 3XD_3nlz_A_800

51) chain A
residue 592
type binding
ligand 3XD: 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
sequence E
description 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine binding site
source pdb_hetatom : 3XD_3nlz_A_800

52) chain A
residue 596
type binding
ligand 3XD: 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
sequence R
description 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine binding site
source pdb_hetatom : 3XD_3nlz_A_800

53) chain A
residue 678
type binding
ligand 3XD: 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
sequence W
description 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine binding site
source pdb_hetatom : 3XD_3nlz_A_800

54) chain A
residue 706
type binding
ligand 3XD: 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
sequence Y
description 6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine binding site
source pdb_hetatom : 3XD_3nlz_A_800

55) chain A
residue 409
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence W
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_3nlz_A_750

56) chain A
residue 412
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence A
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_3nlz_A_750

57) chain A
residue 414-417
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence RCVG
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_3nlz_A_750

58) chain A
residue 420
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence Q
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_3nlz_A_750

59) chain A
residue 424
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence L
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_3nlz_A_750

60) chain A
residue 457-459
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence SAI
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_3nlz_A_750

61) chain A
residue 570
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence M
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_3nlz_A_750

62) chain A
residue 584-589
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence FSGWYM
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_3nlz_A_750

63) chain A
residue 592
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence E
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_3nlz_A_750

64) chain A
residue 596
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence R
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_3nlz_A_750

65) chain A
residue 649
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence V
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_3nlz_A_750

66) chain A
residue 678
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence W
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_3nlz_A_750

67) chain A
residue 704
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence F
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_3nlz_A_750

68) chain A
residue 417
type binding
ligand ACT: ACETATE ION
sequence G
description ACETATE ION binding site
source pdb_hetatom : ACT_3nlz_A_860

69) chain A
residue 419-420
type binding
ligand ACT: ACETATE ION
sequence IQ
description ACETATE ION binding site
source pdb_hetatom : ACT_3nlz_A_860

70) chain A
residue 587
type binding
ligand ACT: ACETATE ION
sequence W
description ACETATE ION binding site
source pdb_hetatom : ACT_3nlz_A_860

71) chain A
residue 649
type binding
ligand ACT: ACETATE ION
sequence V
description ACETATE ION binding site
source pdb_hetatom : ACT_3nlz_A_860

72) chain A
residue 654
type binding
ligand ACT: ACETATE ION
sequence A
description ACETATE ION binding site
source pdb_hetatom : ACT_3nlz_A_860

73) chain A
residue 657
type binding
ligand ACT: ACETATE ION
sequence S
description ACETATE ION binding site
source pdb_hetatom : ACT_3nlz_A_860


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