KLIFS - the structural kinase database

Structure information


PDB:	6TSZ
PubMed:	32814032
Release date:	2020-01-01
Resolution:	1.9 Å

Kinase:	ULK4
Family:	ULK
Group:	Other
Species:	HUMAN

Quality Score:	9
Missing Residues:	0
Missing Atoms:	10

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


ASP rotation (xDFG.81) :	2°
PHE rotation (xDFG.82) :	19°
Activation loop position:	-4Å
αC-helix position:	16.2Å

G-rich loop angle:	59.2°
G-rich loop distance:	17.3Å
G-rich loop rotation:	77.1°

2D & 3D views

Binding pocket waters

The following waters were found in the defined clusters:

I1

H-bond ligand

H-bond protein

I2

H-bond ligand

H-bond protein

I3

H-bond ligand

H-bond protein

I6

H-bond ligand

H-bond protein

I7

H-bond ligand

I11

H-bond ligand

H-bond protein

Binding pocket sequence

Uniprot	EEIGRGSKTVVYKVAILCTEITNWVRLTREIKKNIVTFHEWWLVVELCTGGSLKTVIAQHLHKLGILFCDISPRKILLFSNFCLA
Structure:	EEIGRGSKTVVYKVAILCTEITNWVRLTREIKKNIVTFHEWWLVVELCTGGSLKTVIAQHLHKLGILFCDISPRKILLFSNFCLA

Modified residues

No modified residues identified.

Orthosteric ligand

Ligand HET-code: AGS
Ligand Name: PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER

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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
8

2 E
9

3 I
10

4 G
11

5 R
12

6 G
13

7 S
14

8 K
15

9 T
16

10 V
17

11 V
18

12 Y
19

13 K
20

14 V
30

15 A
31

16 I
32

17 L
33

18 C
34

19 T
35

20 E
42

αC

b.l

IV

21 I
43

22 T
44

23 N
45

24 W
46

25 V
47

26 R
48

27 L
49

28 T
50

29 R
51

30 E
52

31 I
53

32 K
54

33 K
56

34 N
57

35 I
58

36 V
59

37 T
60

38 F
61

39 H
62

40 E
63

IV

V

GK

hinge

linker

αD

αE

41 W
64

42 W
72

43 L
73

44 V
74

45 V
75

46 E
76

47 L
77

48 C
78

49 T
79

50 G
80

51 G
81

52 S
82

53 L
83

54 K
84

55 T
85

56 V
86

57 I
87

58 A
88

59 Q
89

60 H
111

αE

VI

c.l

VII

VIII

x

61 L
112

62 H
113

63 K
114

64 L
115

65 G
116

66 I
117

67 L
118

68 F
119

69 C
120

70 D
121

71 I
122

72 S
123

73 P
124

74 R
125

75 K
126

76 I
127

77 L
128

78 L
129

79 F
137

80 S
138

DFG

a.l

81 N
139

82 F
140

83 C
141

84 L
142

85 A
143

Interaction pattern search

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

Binding affinities

ChEMBL ID:CHEMBL131890

Bioaffinities: No (p)K_i/(p)IC₅₀/(p)EC₅₀ values for kinases found (with a ChEMBL confidence ≥ 8).

6TSZ - chain U | Unc-51 like kinase 4

Structure information

2D & 3D views

Binding pocket waters

Binding pocket sequence

Modified residues

Orthosteric ligand

Kinase-ligand interactions

Interaction pattern search

Binding affinities