KLIFS - the structural kinase database

Structure information


PDB:	6FDZ
PubMed:	-
Release date:	2018-08-01
Resolution:	2.55 Å

Kinase:	ULK3
Family:	ULK
Group:	Other
Species:	HUMAN

Quality Score:	8
Missing Residues:	0
Missing Atoms:	21

DFG conformation:	out
αC-helix conformation:	out
Salt bridge K^III.17 and E^αC.24:	No (12.6Å)


ASP rotation (xDFG.81) :	184°
PHE rotation (xDFG.82) :	182°
Activation loop position:	1.7Å
αC-helix position:	22.4Å

G-rich loop angle:	61.5°
G-rich loop distance:	18.5Å
G-rich loop rotation:	54.5°

2D & 3D views

Binding pocket waters

No waters were found in the defined clusters

Binding pocket sequence

Uniprot	ERLGSGTYATVYKVAIKCVNLLTEIEILKGIRPHIVQLKDFYLIMEFCAGGDLSRFIHTFLHERNISHLDLKPQNILLLADFGFA
Structure:	ERLGSGTYATVYKVAIKCVNLLTEIEILKGIRPHIVQLKDFYLIMEFCAGGDLSRFIHTFLHERNISHLDLKPQNILLLADFGFA

Modified residues

No modified residues identified.

Orthosteric ligand

Ligand HET-code: C87
Ligand Name: Momelotinib

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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
18

2 R
19

3 L
20

4 G
21

5 S
22

6 G
23

7 T
24

8 Y
25

9 A
26

10 T
27

11 V
28

12 Y
29

13 K
30

14 V
41

15 A
42

16 I
43

17 K
44

18 C
45

19 V
46

20 N
58

■

■▲

αC

b.l

IV

21 L
59

22 L
60

23 T
61

24 E
62

25 I
63

26 E
64

27 I
65

28 L
66

29 K
67

30 G
68

31 I
69

32 R
70

33 P
72

34 H
73

35 I
74

36 V
75

37 Q
76

38 L
77

39 K
78

40 D
79

■

IV

V

GK

hinge

linker

αD

αE

41 F
80

42 Y
88

43 L
89

44 I
90

45 M
91

46 E
92

47 F
93

48 C
94

49 A
95

50 G
96

51 G
97

52 D
98

53 L
99

54 S
100

55 R
101

56 F
102

57 I
103

58 H
104

59 T
105

60 F
127

■

■♦

■▲▲

■

αE

VI

c.l

VII

VIII

x

61 L
128

62 H
129

63 E
130

64 R
131

65 N
132

66 I
133

67 S
134

68 H
135

69 L
136

70 D
137

71 L
138

72 K
139

73 P
140

74 Q
141

75 N
142

76 I
143

77 L
144

78 L
145

79 L
155

80 A
156

■

DFG

a.l

81 D
157

82 F
158

83 G
159

84 F
160

85 A
161

■♦

Interaction pattern search

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

Binding affinities

ChEMBL ID:CHEMBL1078178
Bioaffinities: 56 records for 42 kinase(s)

Species	Kinase (ChEMBL naming)	Median	Min	Max	Type	Records
Homo sapiens	Activin receptor type-1	8.1	8.1	8.1	pIC50	1
Homo sapiens	Activin receptor type-1	7.6	7.6	7.6	pKd	1
Homo sapiens	Adaptor-associated kinase	8.4	8.4	8.4	pKd	1
Homo sapiens	BMP-2-inducible protein kinase	6.4	6.4	6.4	pKd	1
Homo sapiens	Bone morphogenetic protein receptor type-1A	6.4	6.4	6.4	pIC50	1
Homo sapiens	Bone morphogenetic protein receptor type-1A	6	6	6	pKd	1
Homo sapiens	Bone morphogenetic protein receptor type-1B	7	7	7	pIC50	1
Homo sapiens	Bone morphogenetic protein receptor type-1B	7.7	7.7	7.7	pKd	1
Homo sapiens	CaM kinase II delta	6.2	6.2	6.2	pKd	1
Homo sapiens	CaM kinase II gamma	6.2	6.2	6.2	pKd	1
Homo sapiens	Casein kinase II alpha (prime)	6.5	6.5	6.5	pKd	1
Homo sapiens	Citron Rho-interacting kinase	6.5	6.5	6.5	pKd	1
Homo sapiens	c-Jun N-terminal kinase 1	6.2	6.2	6.2	pKd	1
Homo sapiens	c-Jun N-terminal kinase 2	5.9	5.9	5.9	pKd	1
Homo sapiens	c-Jun N-terminal kinase 3	5.9	5.9	5.9	pKd	1
Homo sapiens	Cyclin-dependent kinase 2	5.7	5.7	5.7	pKd	1
Homo sapiens	Cyclin-dependent kinase 6	5.5	5.5	5.5	pKd	1
Homo sapiens	Cyclin-dependent kinase 9	6.1	6.1	6.1	pKd	1
Homo sapiens	Dual specificty protein kinase CLK1	6	6	6	pKd	1
Homo sapiens	Inhibitor of nuclear factor kappa B kinase epsilon subunit	6.7	6.7	6.7	pKd	1
Homo sapiens	MAP/microtubule affinity-regulating kinase 2	6.2	6.2	6.2	pKd	1
Homo sapiens	Protein kinase C nu	6.2	6.2	6.2	pKd	1
Homo sapiens	Rho-associated protein kinase 1	5.9	5.9	5.9	pKd	1
Homo sapiens	Rho-associated protein kinase 2	6.7	6.7	6.7	pKd	1
Homo sapiens	Serine/threonine-protein kinase 16	5.9	5.9	5.9	pKd	1
Homo sapiens	Serine/threonine-protein kinase c-TAK1	6.4	6.4	6.4	pKd	1
Homo sapiens	Serine/threonine-protein kinase D2	6.3	6.3	6.3	pKd	1
Homo sapiens	Serine/threonine-protein kinase GAK	6.1	6.1	6.1	pKd	1
Homo sapiens	Serine/threonine-protein kinase ICK	6.1	6.1	6.1	pKd	1
Homo sapiens	Serine/threonine-protein kinase Nek3	6.5	6.5	6.5	pKd	1
Homo sapiens	Serine/threonine-protein kinase NEK9	6.3	6.3	6.3	pKd	1
Homo sapiens	Serine/threonine-protein kinase PCTAIRE-1	5.9	5.9	5.9	pKd	1
Homo sapiens	Serine/threonine-protein kinase PCTAIRE-2	5.9	5.9	5.9	pKd	1
Homo sapiens	Serine/threonine-protein kinase PLK4	6.2	6.2	6.2	pKd	1
Homo sapiens	Serine/threonine-protein kinase SIK2	6.1	6.1	6.1	pKd	1
Homo sapiens	Serine/threonine-protein kinase SIK3	6.1	6.1	6.1	pKd	1
Homo sapiens	Serine/threonine-protein kinase TBK1	6.3	6.3	6.3	pKd	1
Homo sapiens	Serine/threonine-protein kinase ULK3	6.5	6.5	6.5	pKd	1
Homo sapiens	TGF-beta receptor type I	6.7	6.7	6.7	pIC50	1
Homo sapiens	TGF-beta receptor type I	6.2	6.2	6.2	pKd	1
Homo sapiens	Tyrosine-protein kinase JAK1	8	8	8	pIC50	4
Homo sapiens	Tyrosine-protein kinase JAK2	7.8	7.4	8	pIC50	6
Mus musculus	Tyrosine-protein kinase JAK2	5.8	5.8	5.8	pIC50	1
Homo sapiens	Tyrosine-protein kinase JAK3	6.8	6.8	6.8	pIC50	2
Homo sapiens	Tyrosine-protein kinase TYK2	6.4	6.4	6.4	pKd	2
Homo sapiens	Uncharacterized aarF domain-containing protein kinase 1	6.7	6.7	6.7	pKd	1

6FDZ - chain U | Unc-51 like kinase 3