4WUA - chain A (model B) | SRSF protein kinase 1
Structure information
PDB:4WUA
PubMed:25993998
Release date:2015-09-16
Resolution:2 Å
 
Kinase:SRPK1
Family:SRPK
Group:CMGC
Species:HUMAN
 
Quality Score:8
Missing Residues:0
Missing Atoms:0
DFG conformation:in
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:Yes (3.4Å)
 
 
ASP rotation (xDFG.81) :331°
PHE rotation (xDFG.82) :
Activation loop position:-3.3Å
αC-helix position:18Å
 
G-rich loop angle:60.1°
G-rich loop distance:18.7Å
G-rich loop rotation:30.8°
Other models from this PDB:
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond protein
I3
H-bond protein
I4
H-bond protein
I5
H-bond ligand
H-bond protein
Binding pocket sequence
UniprotRKLGWGHFSTVWLVAMKVVTALDEIRLLKSVREMVVQLLDDCMVFEVLG-HHLLKWIIKLHTKCRIIHTDIKPENILLIADLGNA
Structure:RKLGWGHFSTVWLVAMKVVTALDEIRLLKSVREMVVQLLDDCMVFEVLG_HHLLKWIIKLHTKCRIIHTDIKPENILLIADLGNA


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: 3UL
Ligand Name: N-[2-(1-piperidinyl)-5-(trifluoromethyl)phenyl]-4-pyridinecarboxamide

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  • LABELS
  • KLIFS residue #
  • Amino Acid
  • None
  • COLORS
  • Interaction types
  • KLIFS (all res.)
  • KLIFS (interacting res.)
  • None
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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 R
84
2 K
85
3 L
86
4 G
87
5 W
88
6 G
89
7 H
90
8 F
91
9 S
92
10 T
93
11 V
94
12 W
95
13 L
96
14 V
106
15 A
107
16 M
108
17 K
109
18 V
110
19 V
111
20 T
120
αC b.l IV
21 A
121
22 L
122
23 D
123
24 E
124
25 I
125
26 R
126
27 L
127
28 L
128
29 K
129
30 S
130
31 V
131
32 R
132
33 E
142
34 M
143
35 V
144
36 V
145
37 Q
146
38 L
147
39 L
148
40 D
149
IV V GK hinge linker αD αE
41 D
150
42 C
162
43 M
163
44 V
164
45 F
165
46 E
166
47 V
167
48 L
168
49 G
169
50 _
_
51 H
170
52 H
171
53 L
172
54 L
173
55 K
174
56 W
175
57 I
176
58 I
177
59 K
178
60 L
203
αE VI c.l VII VIII x
61 H
204
62 T
205
63 K
206
64 C
207
65 R
208
66 I
209
67 I
210
68 H
211
69 T
212
70 D
213
71 I
214
72 K
215
73 P
216
74 E
217
75 N
218
76 I
219
77 L
220
78 L
221
79 I
495
80 A
496
DFG a.l
81 D
497
82 L
498
83 G
499
84 N
500
85 A
501

Interaction pattern search
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Binding affinities
ChEMBL ID:CHEMBL4064277
Bioaffinities: 1 record for 1 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Mus musculusSRSF protein kinase 16.16.16.1pKi1