KLIFS - the structural kinase database

Structure information


PDB:	2R5T
PubMed:	17965184
Release date:	2008-09-09
Resolution:	1.9 Å

Kinase:	SGK1
Family:	SGK
Group:	AGC
Species:	HUMAN

Quality Score:	6.2
Missing Residues:	7
Missing Atoms:	2

DFG conformation:	in
αC-helix conformation:	na
Salt bridge K^III.17 and E^αC.24:	NA


ASP rotation (xDFG.81) :	342°
PHE rotation (xDFG.82) :	262°
Activation loop position:	-1.8Å
αC-helix position:	0Å

G-rich loop angle:	48.8°
G-rich loop distance:	14.5Å
G-rich loop rotation:	64.7°

2D & 3D views

Binding pocket waters

The following waters were found in the defined clusters:

I11

H-bond ligand

H-bond protein

Binding pocket sequence

Uniprot	KVIGKGSFGKVLLYAVKVLHIMSERNVLLKNVPFLVGLHFSYFVLDYINGGELFYHLQRYLHSLNIVYRDLKPENILLLTDFGLC
Structure:	KVIGKGSFGKVLLYAVKVL_______VLLKNVPFLVGLHFSYFVLDYINGGELFYHLQRYLHSLNIVYRDLKPENILLLTDFGLC

Modified residues

No modified residues identified.

Orthosteric ligand

Ligand HET-code: ANP
Ligand Name: PHOSPHOAMINOPHOSPHONIC 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 K
102

2 V
103

3 I
104

4 G
105

5 K
106

6 G
107

7 S
108

8 F
109

9 G
110

10 K
111

11 V
112

12 L
113

13 L
114

14 Y
124

15 A
125

16 V
126

17 K
127

18 V
128

19 L
129

20 _
_

■

▲

▲▲

■

▲

αC

b.l

IV

21 _
_

22 _
_

23 _
_

24 _
_

25 _
_

26 _
_

27 V
149

28 L
150

29 L
151

30 K
152

31 N
153

32 V
154

33 P
157

34 F
158

35 L
159

36 V
160

37 G
161

38 L
162

39 H
163

40 F
164

IV

V

GK

hinge

linker

αD

αE

41 S
165

42 Y
173

43 F
174

44 V
175

45 L
176

46 D
177

47 Y
178

48 I
179

49 N
180

50 G
181

51 G
182

52 E
183

53 L
184

54 F
185

55 Y
186

56 H
187

57 L
188

58 Q
189

59 R
190

60 Y
212

▲

■

■▲

αE

VI

c.l

VII

VIII

x

61 L
213

62 H
214

63 S
215

64 L
216

65 N
217

66 I
218

67 V
219

68 Y
220

69 R
221

70 D
222

71 L
223

72 K
224

73 P
225

74 E
226

75 N
227

76 I
228

77 L
229

78 L
230

79 L
238

80 T
239

▲

■

■▲

DFG

a.l

81 D
240

82 F
241

83 G
242

84 L
243

85 C
244

Interaction pattern search

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

Binding affinities

ChEMBL ID:CHEMBL1230989

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

2R5T - chain A | Serum/glucocorticoid regulated kinase 1