eF-site ID 2j4z-AB
PDB Code 2j4z
Chain A, B

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Title Structure of Aurora-2 in complex with PHA-680626
Classification TRANSFERASE
Compound SERINE THREONINE-PROTEIN KINASE 6
Source (STK6_HUMAN)
Sequence A:  RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLF
KAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATR
VYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALS
YCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSR
RTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVG
KPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLK
HNPSQRPMLREVLEHPWITANSSK
B:  RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLF
KAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATR
VYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALS
YCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSR
RTTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVG
KPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLK
HNPSQRPMLREVLEHPWITANSSKPSNCQN
Description (1)  SERINE THREONINE-PROTEIN KINASE 6 (E.C.2.7.1.37, 2.7.11.1)


Functional site

1) chain A
residue 160
type
ligand
sequence A
description BINDING SITE FOR RESIDUE 626 A 1389
source : AC1

2) chain A
residue 194
type
ligand
sequence L
description BINDING SITE FOR RESIDUE 626 A 1389
source : AC1

3) chain A
residue 211
type
ligand
sequence E
description BINDING SITE FOR RESIDUE 626 A 1389
source : AC1

4) chain A
residue 212
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE 626 A 1389
source : AC1

5) chain A
residue 213
type
ligand
sequence A
description BINDING SITE FOR RESIDUE 626 A 1389
source : AC1

6) chain A
residue 214
type
ligand
sequence P
description BINDING SITE FOR RESIDUE 626 A 1389
source : AC1

7) chain A
residue 216
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 626 A 1389
source : AC1

8) chain A
residue 220
type
ligand
sequence R
description BINDING SITE FOR RESIDUE 626 A 1389
source : AC1

9) chain A
residue 260
type
ligand
sequence E
description BINDING SITE FOR RESIDUE 626 A 1389
source : AC1

10) chain A
residue 263
type
ligand
sequence L
description BINDING SITE FOR RESIDUE 626 A 1389
source : AC1

11) chain A
residue 273
type
ligand
sequence A
description BINDING SITE FOR RESIDUE 626 A 1389
source : AC1

12) chain A
residue 280
type
ligand
sequence H
description BINDING SITE FOR RESIDUE 626 A 1389
source : AC1

13) chain A
residue 247
type
ligand
sequence C
description BINDING SITE FOR RESIDUE ARS A 1390
source : AC2

14) chain A
residue 255
type
ligand
sequence R
description BINDING SITE FOR RESIDUE ARS A 1390
source : AC2

15) chain A
residue 290
type
ligand
sequence C
description BINDING SITE FOR RESIDUE ARS A 1391
source : AC3

16) chain A
residue 385
type
ligand
sequence A
description BINDING SITE FOR RESIDUE 626 B 1395
source : AC4

17) chain B
residue 160
type
ligand
sequence A
description BINDING SITE FOR RESIDUE 626 B 1395
source : AC4

18) chain B
residue 194
type
ligand
sequence L
description BINDING SITE FOR RESIDUE 626 B 1395
source : AC4

19) chain B
residue 210
type
ligand
sequence L
description BINDING SITE FOR RESIDUE 626 B 1395
source : AC4

20) chain B
residue 211
type
ligand
sequence E
description BINDING SITE FOR RESIDUE 626 B 1395
source : AC4

21) chain B
residue 212
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE 626 B 1395
source : AC4

22) chain B
residue 213
type
ligand
sequence A
description BINDING SITE FOR RESIDUE 626 B 1395
source : AC4

23) chain B
residue 214
type
ligand
sequence P
description BINDING SITE FOR RESIDUE 626 B 1395
source : AC4

24) chain B
residue 216
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 626 B 1395
source : AC4

25) chain B
residue 220
type
ligand
sequence R
description BINDING SITE FOR RESIDUE 626 B 1395
source : AC4

26) chain B
residue 260
type
ligand
sequence E
description BINDING SITE FOR RESIDUE 626 B 1395
source : AC4

27) chain B
residue 263
type
ligand
sequence L
description BINDING SITE FOR RESIDUE 626 B 1395
source : AC4

28) chain B
residue 273
type
ligand
sequence A
description BINDING SITE FOR RESIDUE 626 B 1395
source : AC4

29) chain B
residue 280
type
ligand
sequence H
description BINDING SITE FOR RESIDUE 626 B 1395
source : AC4

30) chain B
residue 247
type
ligand
sequence C
description BINDING SITE FOR RESIDUE ARS B 1396
source : AC5

31) chain B
residue 255
type
ligand
sequence R
description BINDING SITE FOR RESIDUE ARS B 1396
source : AC5

32) chain A
residue 149
type catalytic
ligand
sequence L
description Mapped from 2phk to 2j4z using BLAST. All catalytic residues present. Original details record follows: a catalytic site defined by CATRES, Medline 98031892
source extCATRES : extCATRES1

33) chain A
residue 151
type catalytic
ligand
sequence R
description Mapped from 2phk to 2j4z using BLAST. All catalytic residues present. Original details record follows: a catalytic site defined by CATRES, Medline 98031892
source extCATRES : extCATRES1

34) chain A
residue 252-264
type prosite
ligand
sequence VIHRDIKPENLLL
description Serine/Threonine protein kinases active-site signature. [LIVMFYC]-x-[HY]-x-D-[LIVMFY]-K-x(2)-N-[LIVMFYCT](3)
source prosite : PS00108

35) chain B
residue 252-264
type prosite
ligand
sequence VIHRDIKPENLLL
description Serine/Threonine protein kinases active-site signature. [LIVMFYC]-x-[HY]-x-D-[LIVMFY]-K-x(2)-N-[LIVMFYCT](3)
source prosite : PS00108

36) chain A
residue 139-162
type prosite
ligand
sequence LGKGKFGNVYLAREKQSKFILALK
description Protein kinases ATP-binding region signature. [LIV]-G-{P}-G-{P}-[FYWMGSTNH]-[SGA]-{PW}-[LIVCAT]-{PD}-x-[GSTACLIVMFY]
source prosite : PS00107

37) chain B
residue 139-162
type prosite
ligand
sequence LGKGKFGNVYLAREKQSKFILALK
description Protein kinases ATP-binding region signature. [LIV]-G-{P}-G-{P}-[FYWMGSTNH]-[SGA]-{PW}-[LIVCAT]-{PD}-x-[GSTACLIVMFY]
source prosite : PS00107

38) chain A
residue 139
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence L
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_A_1389

39) chain A
residue 147
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence V
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_A_1389

40) chain A
residue 160
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence A
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_A_1389

41) chain A
residue 162
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence K
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_A_1389

42) chain A
residue 194
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence L
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_A_1389

43) chain A
residue 210-217
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence LEYAPLGT
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_A_1389

44) chain A
residue 220
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence R
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_A_1389

45) chain A
residue 260-263
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence ENLL
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_A_1389

46) chain A
residue 273
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence A
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_A_1389

47) chain A
residue 279-280
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence VH
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_A_1389

48) chain A
residue 385
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence A
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_B_1395

49) chain B
residue 139
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence L
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_B_1395

50) chain B
residue 147
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence V
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_B_1395

51) chain B
residue 160
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence A
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_B_1395

52) chain B
residue 162
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence K
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_B_1395

53) chain B
residue 194
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence L
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_B_1395

54) chain B
residue 210-217
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence LEYAPLGT
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_B_1395

55) chain B
residue 220
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence R
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_B_1395

56) chain B
residue 224
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence K
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_B_1395

57) chain B
residue 260-261
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence EN
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_B_1395

58) chain B
residue 263
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence L
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_B_1395

59) chain B
residue 273
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence A
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_B_1395

60) chain B
residue 279-280
type binding
ligand 626: 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE
sequence VH
description 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE binding site
source pdb_hetatom : 626_2j4z_B_1395

61) chain A
residue 256
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA1

62) chain A
residue 260
type catalytic
ligand
sequence E
description Annotated By Reference To The Literature 1ir3
source CSA : CSA1

63) chain B
residue 256
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA2

64) chain B
residue 260
type catalytic
ligand
sequence E
description Annotated By Reference To The Literature 1ir3
source CSA : CSA2

65) chain A
residue 258
type catalytic
ligand
sequence K
description Annotated By Reference To The Literature 1ir3
source CSA : CSA3

66) chain A
residue 256
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA3

67) chain B
residue 258
type catalytic
ligand
sequence K
description Annotated By Reference To The Literature 1ir3
source CSA : CSA4

68) chain B
residue 256
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA4

69) chain A
residue 292
type catalytic
ligand
sequence T
description Annotated By Reference To The Literature 1ir3
source CSA : CSA5

70) chain A
residue 258
type catalytic
ligand
sequence K
description Annotated By Reference To The Literature 1ir3
source CSA : CSA5

71) chain A
residue 256
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA5

72) chain B
residue 292
type catalytic
ligand
sequence T
description Annotated By Reference To The Literature 1ir3
source CSA : CSA6

73) chain B
residue 258
type catalytic
ligand
sequence K
description Annotated By Reference To The Literature 1ir3
source CSA : CSA6

74) chain B
residue 256
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA6

75) chain A
residue 258
type catalytic
ligand
sequence K
description Annotated By Reference To The Literature 1ir3
source CSA : CSA7

76) chain A
residue 261
type catalytic
ligand
sequence N
description Annotated By Reference To The Literature 1ir3
source CSA : CSA7

77) chain A
residue 256
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA7

78) chain B
residue 258
type catalytic
ligand
sequence K
description Annotated By Reference To The Literature 1ir3
source CSA : CSA8

79) chain B
residue 261
type catalytic
ligand
sequence N
description Annotated By Reference To The Literature 1ir3
source CSA : CSA8

80) chain B
residue 256
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA8


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