KLIFS - the structural kinase database

Structure information


PDB:	4FZF
PubMed:	23434407
Release date:	2013-03-06
Resolution:	3.64 Å

Kinase:	STK26 (MST4)
Family:	STE20
Group:	STE
Species:	HUMAN

Quality Score:	8.6
Missing Residues:	2
Missing Atoms:	6

DFG conformation:	out-like
αC-helix conformation:	out
Salt bridge K^III.17 and E^αC.24:	No (4.5Å)


ASP rotation (xDFG.81) :	128°
PHE rotation (xDFG.82) :	267°
Activation loop position:	-1.4Å
αC-helix position:	20.7Å

G-rich loop angle:	53°
G-rich loop distance:	15.4Å
G-rich loop rotation:	74.2°

2D & 3D views

Binding pocket waters

No waters were found in the defined clusters

Binding pocket sequence

Uniprot	ERIGKGSFGEVFKVAIKIIDIQQEITVLSQCDSYVTKYYGSWIIMEYLGGGSALDLLRAYLHSEKKIHRDIKAANVLLLADFGVA
Structure:	ERIGKG__GEVFKVAIKIIDIQQEITVLSQCDSYVTKYYGSWIIMEYLGGGSALDLLRAYLHSEKKIHRDIKAANVLLLAAFGVA

Modified residues

No modified residues identified.

Orthosteric ligand

Ligand HET-code: DKI
Ligand Name: 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE

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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
28

2 R
29

3 I
30

4 G
31

5 K
32

6 G
33

7 _
_

8 _
_

9 G
36

10 E
37

11 V
38

12 F
39

13 K
40

14 V
50

15 A
51

16 I
52

17 K
53

18 I
54

19 I
55

20 D
66

■

αC

b.l

IV

21 I
67

22 Q
68

23 Q
69

24 E
70

25 I
71

26 T
72

27 V
73

28 L
74

29 S
75

30 Q
76

31 C
77

32 D
78

33 S
80

34 Y
81

35 V
82

36 T
83

37 K
84

38 Y
85

39 Y
86

40 G
87

IV

V

GK

hinge

linker

αD

αE

41 S
88

42 W
96

43 I
97

44 I
98

45 M
99

46 E
100

47 Y
101

48 L
102

49 G
103

50 G
104

51 G
105

52 S
106

53 A
107

54 L
108

55 D
109

56 L
110

57 L
111

58 R
112

59 A
113

60 Y
134

▲

■♦

▲▲

■

▲

αE

VI

c.l

VII

VIII

x

61 L
135

62 H
136

63 S
137

64 E
138

65 K
139

66 K
140

67 I
141

68 H
142

69 R
143

70 D
144

71 I
145

72 K
146

73 A
147

74 A
148

75 N
149

76 V
150

77 L
151

78 L
152

79 L
160

80 A
161

■

DFG

a.l

81 A
162

82 F
163

83 G
164

84 V
165

85 A
166

■

Interaction pattern search

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

Binding affinities

ChEMBL ID:CHEMBL261720
Bioaffinities: 7 records for 5 kinase(s)

Species	Kinase (ChEMBL naming)	Median	Min	Max	Type	Records
Homo sapiens	Dual specificity protein kinase CLK3	7.5	7.5	7.5	pIC50	1
Homo sapiens	Dual specificty protein kinase CLK1	8.1	8.1	8.1	pIC50	1
Homo sapiens	Glycogen synthase kinase-3 beta	6.7	6.7	6.9	pIC50	2
Homo sapiens	Interferon-induced, double-stranded RNA-activated protein kinase	5.8	5.8	5.8	pIC50	1
Homo sapiens	Vascular endothelial growth factor receptor 2	7.5	7.5	7.5	pIC50	2

4FZF - chain B | Serine/threonine protein kinase 26