KLIFS - the structural kinase database

Structure information


PDB:	2X7F
PubMed:	-
Release date:	2010-07-14
Resolution:	2.8 Å

Kinase:	TNIK
Family:	STE20
Group:	STE
Species:	HUMAN

Quality Score:	8
Missing Residues:	0
Missing Atoms:	27

DFG conformation:	in
αC-helix conformation:	in
Salt bridge K^III.17 and E^αC.24:	No


ASP rotation (xDFG.81) :	346°
PHE rotation (xDFG.82) :	11°
Activation loop position:	-3.5Å
αC-helix position:	19.1Å

G-rich loop angle:	47.2°
G-rich loop distance:	13.9Å
G-rich loop rotation:	56.2°

Other models from this PDB:

2D & 3D views

Binding pocket waters

The following waters were found in the defined clusters:

I4

H-bond protein

I5

H-bond ligand

H-bond protein

Binding pocket sequence

Uniprot	ELVGNGTYGQVYKAAIKVMEIKQEINMLKKYSRNIATYYGAWLVMEFCGAGSVTDLIKNHLHQHKVIHRDIKGQNVLLLVDFGVS
Structure:	ELVGNGTYGQVYKAAIKVMEIKQEINMLKKYSRNIATYYGAWLVMEFCGAGSVTDLIKNHLHQHKVIHRDIKGQNVLLLVDFGVS

Modified residues

No modified residues identified.

Orthosteric ligand

Ligand HET-code: 824
Ligand Name: 9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE

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LABELS
KLIFS residue #
Amino Acid
None
COLORS
Interaction types
KLIFS (all res.)
KLIFS (interacting res.)
None
OTHER
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This ligand targets the following (sub)pockets:

Main pockets
Front
Gate
Back

Subpockets
FP-I
FP-II
BP-I-A
BP-I-B
BP-II-in
BP-II-A-in
BP-II-B-in
BP-II-out
BP-II-B
BP-III
BP-IV
BP-V

Kinase-ligand interactions

■ Hydrophobic ♦ Aromatic face-to-face ♦ Aromatic face-to-edge ▲ H-bond donor ▲ H-bond acceptor ● Ionic positive ● Ionic negative

I

g.l

II

III

αC

1 E
29

2 L
30

3 V
31

4 G
32

5 N
33

6 G
34

7 T
35

8 Y
36

9 G
37

10 Q
38

11 V
39

12 Y
40

13 K
41

14 A
51

15 A
52

16 I
53

17 K
54

18 V
55

19 M
56

20 E
65

■

■♦▲

■

αC

b.l

IV

21 I
66

22 K
67

23 Q
68

24 E
69

25 I
70

26 N
71

27 M
72

28 L
73

29 K
74

30 K
75

31 Y
76

32 S
77

33 R
80

34 N
81

35 I
82

36 A
83

37 T
84

38 Y
85

39 Y
86

40 G
87

■

IV

V

GK

hinge

linker

αD

αE

41 A
88

42 W
102

43 L
103

44 V
104

45 M
105

46 E
106

47 F
107

48 C
108

49 G
109

50 A
110

51 G
111

52 S
112

53 V
113

54 T
114

55 D
115

56 L
116

57 I
117

58 K
118

59 N
119

60 H
143

■

▲

■

■▲▲

■

αE

VI

c.l

VII

VIII

x

61 L
144

62 H
145

63 Q
146

64 H
147

65 K
148

66 V
149

67 I
150

68 H
151

69 R
152

70 D
153

71 I
154

72 K
155

73 G
156

74 Q
157

75 N
158

76 V
159

77 L
160

78 L
161

79 L
169

80 V
170

■

DFG

a.l

81 D
171

82 F
172

83 G
173

84 V
174

85 S
175

■

Interaction pattern search

Search KLIFS for kinase-ligand complexes with similar interaction patterns:

Binding affinities

ChEMBL ID:CHEMBL214253
Bioaffinities: 9 records for 3 kinase(s)

Species	Kinase (ChEMBL naming)	Median	Min	Max	Type	Records
Homo sapiens	Cyclin-dependent kinase 4	5.4	5.4	5.4	pIC50	1
Homo sapiens	Serine/threonine-protein kinase Chk1	7.3	7.3	7.3	pIC50	3
Homo sapiens	Serine/threonine-protein kinase WEE1	7	7	7	pIC50	5

2X7F - chain B (model B) | TRAF2 and NCK interacting kinase