eF-site ID 4cde-ABCDEF
PDB Code 4cde
Chain A, B, C, D, E, F

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Title Human DPP1 in complex with 4-amino-N-((1S)-1-cyano-2-(4-(4- cyanophenyl)phenyl)ethyl)tetrahydropyran-4-carboxamide
Classification HYDROLASE
Compound DIPEPTIDYL PEPTIDASE 1 EXCLUSION DOMAIN CHAIN
Source (CATC_HUMAN)
Sequence A:  DTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKV
VVYLQKLDTAYDDLGNSGHFTIIYNQGFEIVLNDYKWFAF
FKYKEEGSKVTTYCNETMTGWVHDVLGRNWACFTGKKV
B:  HLPTSWDWRNVHGINFVSPVRNQASCGSCYSFASMGMLEA
RIRILTNNSQTPILSPQEVVSCSQYAQGCEGGFPYLIAGK
YAQDFGLVEEACFPYTGTDSPCKMKEDCFRYYSSEYHYVG
GFYGGCNEALMKLELVHHGPMAVAFEVYDDFLHYKKGIYH
H
C:  PFNPFELTNHAVLLVGYGTDSASGMDYWIVKNSWGTGWGE
NGYFRIRRGTDECAIESIAVAATPIPKL
D:  DTPANCTYLDLLGTWVFQVGSSGSQRDVNCSVMGPQEKKV
VVYLQKLDTAYDDLGNSGHFTIIYNQGFEIVLNDYKWFAF
FKYKKVTTYCNETMTGWVHDVLGRNWACFTGKKV
E:  LPTSWDWRNVHGINFVSPVRNQASCGSCYSFASMGMLEAR
IRILTNNSQTPILSPQEVVSCSQYAQGCEGGFPYLIAGKY
AQDFGLVEEACFPYTGTDSPCKMKEDCFRYYSSEYHYVGG
FYGGCNEALMKLELVHHGPMAVAFEVYDDFLHYKKGIYHH
T
F:  PFNPFELTNHAVLLVGYGTDSASGMDYWIVKNSWGTGWGE
NGYFRIRRGTDECAIESIAVAATPIPKL
Description (1)  DIPEPTIDYL PEPTIDASE 1 EXCLUSION DOMAIN CHAIN (E.C.3.4.14.1), DIPEPTIDYL PEPTIDASE 1 HEAVY CHAIN (E.C.3.4.14.1), DIPEPTIDYL PEPTIDASE 1 LIGHT CHAIN (E.C.3.4.14.1)


Functional site

1) chain A
residue 1
type
ligand
sequence D
description BINDING SITE FOR RESIDUE U6B B 1368
source : AC1

2) chain A
residue 3
type
ligand
sequence P
description BINDING SITE FOR RESIDUE U6B B 1368
source : AC1

3) chain B
residue 228
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE U6B B 1368
source : AC1

4) chain B
residue 234
type
ligand
sequence C
description BINDING SITE FOR RESIDUE U6B B 1368
source : AC1

5) chain B
residue 235
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE U6B B 1368
source : AC1

6) chain B
residue 275
type
ligand
sequence E
description BINDING SITE FOR RESIDUE U6B B 1368
source : AC1

7) chain B
residue 276
type
ligand
sequence G
description BINDING SITE FOR RESIDUE U6B B 1368
source : AC1

8) chain B
residue 277
type
ligand
sequence G
description BINDING SITE FOR RESIDUE U6B B 1368
source : AC1

9) chain B
residue 278
type
ligand
sequence F
description BINDING SITE FOR RESIDUE U6B B 1368
source : AC1

10) chain C
residue 379
type
ligand
sequence T
description BINDING SITE FOR RESIDUE U6B B 1368
source : AC1

11) chain C
residue 380
type
ligand
sequence N
description BINDING SITE FOR RESIDUE U6B B 1368
source : AC1

12) chain C
residue 381
type
ligand
sequence H
description BINDING SITE FOR RESIDUE U6B B 1368
source : AC1

13) chain D
residue 1
type
ligand
sequence D
description BINDING SITE FOR RESIDUE U6B F 1440
source : AC2

14) chain E
residue 228
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE U6B F 1440
source : AC2

15) chain E
residue 234
type
ligand
sequence C
description BINDING SITE FOR RESIDUE U6B F 1440
source : AC2

16) chain E
residue 235
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE U6B F 1440
source : AC2

17) chain E
residue 275
type
ligand
sequence E
description BINDING SITE FOR RESIDUE U6B F 1440
source : AC2

18) chain E
residue 276
type
ligand
sequence G
description BINDING SITE FOR RESIDUE U6B F 1440
source : AC2

19) chain E
residue 277
type
ligand
sequence G
description BINDING SITE FOR RESIDUE U6B F 1440
source : AC2

20) chain E
residue 278
type
ligand
sequence F
description BINDING SITE FOR RESIDUE U6B F 1440
source : AC2

21) chain E
residue 354
type
ligand
sequence D
description BINDING SITE FOR RESIDUE U6B F 1440
source : AC2

22) chain E
residue 357
type
ligand
sequence L
description BINDING SITE FOR RESIDUE U6B F 1440
source : AC2

23) chain F
residue 379
type
ligand
sequence T
description BINDING SITE FOR RESIDUE U6B F 1440
source : AC2

24) chain F
residue 380
type
ligand
sequence N
description BINDING SITE FOR RESIDUE U6B F 1440
source : AC2

25) chain F
residue 381
type
ligand
sequence H
description BINDING SITE FOR RESIDUE U6B F 1440
source : AC2

26) chain B
residue 278
type
ligand
sequence F
description BINDING SITE FOR RESIDUE CL B 1369
source : AC3

27) chain B
residue 280
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE CL B 1369
source : AC3

28) chain B
residue 323
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE CL B 1369
source : AC3

29) chain C
residue 431
type
ligand
sequence V
description BINDING SITE FOR RESIDUE CL B 1369
source : AC3

30) chain E
residue 278
type
ligand
sequence F
description BINDING SITE FOR RESIDUE CL E 1369
source : AC4

31) chain E
residue 280
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE CL E 1369
source : AC4

32) chain E
residue 323
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE CL E 1369
source : AC4

33) chain A
residue 5
type
ligand
sequence N
description Binding site for Mono-Saccharide NAG A1119 bound to ASN A 5
source : AC5

34) chain B
residue 209
type
ligand
sequence T
description Binding site for Mono-Saccharide NAG B1367 bound to ASN B 252
source : AC6

35) chain B
residue 252
type
ligand
sequence N
description Binding site for Mono-Saccharide NAG B1367 bound to ASN B 252
source : AC6

36) chain D
residue 54
type
ligand
sequence L
description Binding site for Mono-Saccharide NAG B1367 bound to ASN B 252
source : AC6

37) chain D
residue 5
type
ligand
sequence N
description Binding site for Mono-Saccharide NAG D1119 bound to ASN D 5
source : AC7

38) chain D
residue 7
type
ligand
sequence T
description Binding site for Mono-Saccharide NAG D1119 bound to ASN D 5
source : AC7

39) chain A
residue 53
type
ligand
sequence D
description Binding site for Mono-Saccharide NAG E1368 bound to ASN E 252
source : AC8

40) chain E
residue 209
type
ligand
sequence T
description Binding site for Mono-Saccharide NAG E1368 bound to ASN E 252
source : AC8

41) chain E
residue 252
type
ligand
sequence N
description Binding site for Mono-Saccharide NAG E1368 bound to ASN E 252
source : AC8

42) chain A
residue 1-3
type binding
ligand U6B: 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
sequence DTP
description 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE binding site
source pdb_hetatom : U6B_4cde_B_1368

43) chain A
residue 64
type binding
ligand U6B: 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
sequence Y
description 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE binding site
source pdb_hetatom : U6B_4cde_B_1368

44) chain B
residue 228
type binding
ligand U6B: 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
sequence Q
description 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE binding site
source pdb_hetatom : U6B_4cde_B_1368

45) chain B
residue 232-235
type binding
ligand U6B: 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
sequence GSCY
description 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE binding site
source pdb_hetatom : U6B_4cde_B_1368

46) chain B
residue 275-278
type binding
ligand U6B: 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
sequence EGGF
description 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE binding site
source pdb_hetatom : U6B_4cde_B_1368

47) chain B
residue 349
type binding
ligand U6B: 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
sequence A
description 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE binding site
source pdb_hetatom : U6B_4cde_B_1368

48) chain C
residue 379-382
type binding
ligand U6B: 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
sequence TNHA
description 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE binding site
source pdb_hetatom : U6B_4cde_B_1368

49) chain A
residue 53-54
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence DL
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4cde_E_1368

50) chain E
residue 219
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence I
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4cde_E_1368

51) chain E
residue 252
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence N
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4cde_E_1368

52) chain B
residue 219
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence I
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4cde_B_1367

53) chain B
residue 252
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence N
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4cde_B_1367

54) chain D
residue 53-54
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence DL
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4cde_B_1367

55) chain D
residue 1-3
type binding
ligand U6B: 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
sequence DTP
description 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE binding site
source pdb_hetatom : U6B_4cde_F_1440

56) chain D
residue 64
type binding
ligand U6B: 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
sequence Y
description 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE binding site
source pdb_hetatom : U6B_4cde_F_1440

57) chain E
residue 228
type binding
ligand U6B: 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
sequence Q
description 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE binding site
source pdb_hetatom : U6B_4cde_F_1440

58) chain E
residue 231-235
type binding
ligand U6B: 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
sequence CGSCY
description 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE binding site
source pdb_hetatom : U6B_4cde_F_1440

59) chain E
residue 275-278
type binding
ligand U6B: 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
sequence EGGF
description 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE binding site
source pdb_hetatom : U6B_4cde_F_1440

60) chain E
residue 349
type binding
ligand U6B: 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
sequence A
description 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE binding site
source pdb_hetatom : U6B_4cde_F_1440

61) chain F
residue 379-382
type binding
ligand U6B: 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
sequence TNHA
description 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE binding site
source pdb_hetatom : U6B_4cde_F_1440

62) chain D
residue 5
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence N
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4cde_D_1119

63) chain D
residue 7
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence T
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4cde_D_1119

64) chain F
residue 374
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence N
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4cde_D_1119

65) chain F
residue 376
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence F
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4cde_D_1119

66) chain F
residue 378
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence L
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4cde_D_1119


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