KLIFS - the structural kinase database

Structure information


PDB:	4BC6
PubMed:	-
Release date:	2012-10-10
Resolution:	2.2 Å

Kinase:	STK10 (LOK)
Family:	STE20
Group:	STE
Species:	HUMAN

Quality Score:	8
Missing Residues:	0
Missing Atoms:	43

DFG conformation:	in
αC-helix conformation:	in
Salt bridge K^III.17 and E^αC.24:	No (6.3Å)


ASP rotation (xDFG.81) :	352°
PHE rotation (xDFG.82) :	14°
Activation loop position:	-3.7Å
αC-helix position:	18.5Å

G-rich loop angle:	58.3°
G-rich loop distance:	18.2Å
G-rich loop rotation:	27.1°

Other models from this PDB:

2D & 3D views

Binding pocket waters

The following waters were found in the defined clusters:

I3

H-bond protein

I5

H-bond ligand

H-bond protein

Binding pocket sequence

Uniprot	GELGDGAFGKVYKAAAKVIDYIVEIEILATCDPYIVKLLGAWIMIEFCPGGAVDAIMLEFLHSKRIIHRDLKAGNVLMLADFGVS
Structure:	GELGDGAFGKVYKAAAKVIDYIVEIEILATCDPYIVKLLGAWIMIEFCPGGAVDAIMLEFLHSKRIIHRDLKAGNVLMLADFGVS

Modified residues

No modified residues identified.

Orthosteric ligand

Ligand HET-code: XZN
Ligand Name: 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE

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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 G
40

2 E
41

3 L
42

4 G
43

5 D
44

6 G
45

7 A
46

8 F
47

9 G
48

10 K
49

11 V
50

12 Y
51

13 K
52

14 A
62

15 A
63

16 A
64

17 K
65

18 V
66

19 I
67

20 D
77

■

αC

b.l

IV

21 Y
78

22 I
79

23 V
80

24 E
81

25 I
82

26 E
83

27 I
84

28 L
85

29 A
86

30 T
87

31 C
88

32 D
89

33 P
91

34 Y
92

35 I
93

36 V
94

37 K
95

38 L
96

39 L
97

40 G
98

■

IV

V

GK

hinge

linker

αD

αE

41 A
99

42 W
107

43 I
108

44 M
109

45 I
110

46 E
111

47 F
112

48 C
113

49 P
114

50 G
115

51 G
116

52 A
117

53 V
118

54 D
119

55 A
120

56 I
121

57 M
122

58 L
123

59 E
124

60 F
147

■

■♦

■▲

■

αE

VI

c.l

VII

VIII

x

61 L
148

62 H
149

63 S
150

64 K
151

65 R
152

66 I
153

67 I
154

68 H
155

69 R
156

70 D
157

71 L
158

72 K
159

73 A
160

74 G
161

75 N
162

76 V
163

77 L
164

78 M
165

79 L
173

80 A
174

■

DFG

a.l

81 D
175

82 F
176

83 G
177

84 V
178

85 S
179

■

Interaction pattern search

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

Binding affinities

ChEMBL ID:CHEMBL4067978
Bioaffinities: 3 records for 3 kinase(s)

Species	Kinase (ChEMBL naming)	Median	Min	Max	Type	Records
Homo sapiens	Serine/threonine-protein kinase WEE1	7.4	7.4	7.4	pKd	1
Homo sapiens	Tyrosine- and threonine-specific cdc2-inhibitory kinase	6.4	6.4	6.4	pKd	1
Homo sapiens	Wee1-like protein kinase 2	8.3	8.3	8.3	pKd	1

4BC6 - chain A (model B) | Serine/threonine kinase 10