eF-site ID 2hx3-A
PDB Code 2hx3
Chain A

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Title Rat nNOS heme domain complexed with (4S)-N-{4-Amino-5-[(2-aminoethyl)-hydroxyamino]-pentyl}-N'-nitroguanidine
Classification OXIDOREDUCTASE
Compound Nitric-oxide synthase
Source Rattus norvegicus (Rat) (NOS1_RAT)
Sequence A:  RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLP
TKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIE
STSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDA
RDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGK
HDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHP
KFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYM
GTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKDQA
LVEINIAVLYSFQSDKVTIVDHHSATESFIKHMENEYRCR
GGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Description (1)  Nitric-oxide synthase (E.C.1.14.13.39)


Functional site

1) chain A
residue 417
type
ligand
sequence G
description BINDING SITE FOR RESIDUE ACT A 860
source : AC1

2) chain A
residue 419
type
ligand
sequence I
description BINDING SITE FOR RESIDUE ACT A 860
source : AC1

3) chain A
residue 587
type
ligand
sequence W
description BINDING SITE FOR RESIDUE ACT A 860
source : AC1

4) chain A
residue 657
type
ligand
sequence S
description BINDING SITE FOR RESIDUE ACT A 860
source : AC1

5) chain A
residue 326
type
ligand
sequence C
description BINDING SITE FOR RESIDUE ZN A 900
source : AC3

6) chain A
residue 331
type
ligand
sequence C
description BINDING SITE FOR RESIDUE ZN A 900
source : AC3

7) chain A
residue 409
type
ligand
sequence W
description BINDING SITE FOR RESIDUE HEM A 750
source : AC4

8) chain A
residue 412
type
ligand
sequence A
description BINDING SITE FOR RESIDUE HEM A 750
source : AC4

9) chain A
residue 415
type
ligand
sequence C
description BINDING SITE FOR RESIDUE HEM A 750
source : AC4

10) chain A
residue 584
type
ligand
sequence F
description BINDING SITE FOR RESIDUE HEM A 750
source : AC4

11) chain A
residue 585
type
ligand
sequence S
description BINDING SITE FOR RESIDUE HEM A 750
source : AC4

12) chain A
residue 586
type
ligand
sequence G
description BINDING SITE FOR RESIDUE HEM A 750
source : AC4

13) chain A
residue 587
type
ligand
sequence W
description BINDING SITE FOR RESIDUE HEM A 750
source : AC4

14) chain A
residue 592
type
ligand
sequence E
description BINDING SITE FOR RESIDUE HEM A 750
source : AC4

15) chain A
residue 678
type
ligand
sequence W
description BINDING SITE FOR RESIDUE HEM A 750
source : AC4

16) chain A
residue 704
type
ligand
sequence F
description BINDING SITE FOR RESIDUE HEM A 750
source : AC4

17) chain A
residue 706
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE HEM A 750
source : AC4

18) chain A
residue 334
type
ligand
sequence S
description BINDING SITE FOR RESIDUE H4B A 760
source : AC5

19) chain A
residue 596
type
ligand
sequence R
description BINDING SITE FOR RESIDUE H4B A 760
source : AC5

20) chain A
residue 677
type
ligand
sequence V
description BINDING SITE FOR RESIDUE H4B A 760
source : AC5

21) chain A
residue 678
type
ligand
sequence W
description BINDING SITE FOR RESIDUE H4B A 760
source : AC5

22) chain A
residue 478
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE 3HX A 793
source : AC6

23) chain A
residue 565
type
ligand
sequence P
description BINDING SITE FOR RESIDUE 3HX A 793
source : AC6

24) chain A
residue 567
type
ligand
sequence V
description BINDING SITE FOR RESIDUE 3HX A 793
source : AC6

25) chain A
residue 585
type
ligand
sequence S
description BINDING SITE FOR RESIDUE 3HX A 793
source : AC6

26) chain A
residue 586
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 3HX A 793
source : AC6

27) chain A
residue 587
type
ligand
sequence W
description BINDING SITE FOR RESIDUE 3HX A 793
source : AC6

28) chain A
residue 592
type
ligand
sequence E
description BINDING SITE FOR RESIDUE 3HX A 793
source : AC6

29) chain A
residue 676
type
ligand
sequence W
description BINDING SITE FOR RESIDUE H4B B 760
source : AC8

30) chain A
residue 691
type
ligand
sequence F
description BINDING SITE FOR RESIDUE H4B B 760
source : AC8

31) chain A
residue 692
type
ligand
sequence H
description BINDING SITE FOR RESIDUE H4B B 760
source : AC8

32) chain A
residue 693
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE H4B B 760
source : AC8

33) chain A
residue 694
type
ligand
sequence E
description BINDING SITE FOR RESIDUE H4B B 760
source : AC8

34) 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

35) 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_2hx3_B_760

36) 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_2hx3_B_760

37) 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_2hx3_B_760

38) 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_2hx3_A_760

39) 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_2hx3_A_760

40) chain A
residue 677-680
type binding
ligand H4B: 5,6,7,8-TETRAHYDROBIOPTERIN
sequence VWIV
description 5,6,7,8-TETRAHYDROBIOPTERIN binding site
source pdb_hetatom : H4B_2hx3_A_760

41) 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_2hx3_A_750

42) 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_2hx3_A_750

43) 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_2hx3_A_750

44) 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_2hx3_A_750

45) 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_2hx3_A_750

46) chain A
residue 457
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence S
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_2hx3_A_750

47) 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_2hx3_A_750

48) 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_2hx3_A_750

49) 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_2hx3_A_750

50) 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_2hx3_A_750

51) 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_2hx3_A_750

52) 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_2hx3_A_750

53) 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_2hx3_A_750

54) chain A
residue 706
type binding
ligand HEM: PROTOPORPHYRIN IX CONTAINING FE
sequence Y
description PROTOPORPHYRIN IX CONTAINING FE binding site
source pdb_hetatom : HEM_2hx3_A_750

55) chain A
residue 416-420
type binding
ligand ACT: ACETATE ION
sequence VGRIQ
description ACETATE ION binding site
source pdb_hetatom : ACT_2hx3_A_860

56) chain A
residue 587
type binding
ligand ACT: ACETATE ION
sequence W
description ACETATE ION binding site
source pdb_hetatom : ACT_2hx3_A_860

57) chain A
residue 649
type binding
ligand ACT: ACETATE ION
sequence V
description ACETATE ION binding site
source pdb_hetatom : ACT_2hx3_A_860

58) chain A
residue 653-654
type binding
ligand ACT: ACETATE ION
sequence SA
description ACETATE ION binding site
source pdb_hetatom : ACT_2hx3_A_860

59) chain A
residue 657
type binding
ligand ACT: ACETATE ION
sequence S
description ACETATE ION binding site
source pdb_hetatom : ACT_2hx3_A_860

60) chain A
residue 478
type binding
ligand 3HX: (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE
sequence Q
description (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE binding site
source pdb_hetatom : 3HX_2hx3_A_793

61) chain A
residue 565
type binding
ligand 3HX: (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE
sequence P
description (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE binding site
source pdb_hetatom : 3HX_2hx3_A_793

62) chain A
residue 567
type binding
ligand 3HX: (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE
sequence V
description (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE binding site
source pdb_hetatom : 3HX_2hx3_A_793

63) chain A
residue 584-589
type binding
ligand 3HX: (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE
sequence FSGWYM
description (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE binding site
source pdb_hetatom : 3HX_2hx3_A_793

64) chain A
residue 592
type binding
ligand 3HX: (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE
sequence E
description (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE binding site
source pdb_hetatom : 3HX_2hx3_A_793

65) chain A
residue 597
type binding
ligand 3HX: (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE
sequence D
description (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE binding site
source pdb_hetatom : 3HX_2hx3_A_793

66) chain A
residue 678
type binding
ligand 3HX: (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE
sequence W
description (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROGUANIDINE binding site
source pdb_hetatom : 3HX_2hx3_A_793

67) chain A
residue 415
type catalytic
ligand
sequence C
description Annotated By Reference To The Literature 3nos
source CSA : CSA1

68) chain A
residue 587
type catalytic
ligand
sequence W
description Annotated By Reference To The Literature 3nos
source CSA : CSA1

69) chain A
residue 592
type catalytic
ligand
sequence E
description Annotated By Reference To The Literature 3nos
source CSA : CSA1

70) chain A
residue 418
type catalytic
ligand
sequence R
description Annotated By Reference To The Literature 3nos
source CSA : CSA1


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