4WB7 - chain A (model B) | Protein kinase cAMP-activated catalytic subunit alpha
Structure information
PDB:4WB7
PubMed:25605907
Release date:2015-01-21
Resolution:1.9 Å
 
Kinase:PRKACA (PKACa)
Family:PKA
Group:AGC
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 (2.8Å)
 
 
ASP rotation (xDFG.81) :334°
PHE rotation (xDFG.82) :11°
Activation loop position:-4Å
αC-helix position:17.5Å
 
G-rich loop angle:48.4°
G-rich loop distance:14.6Å
G-rich loop rotation:59.8°
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
I4
H-bond protein
I11
H-bond ligand
H-bond protein
Binding pocket sequence
UniprotKTLGTGSFGRVMLYAMKILHTLNEKRILQAVNPFLVKLEFSYMVMEYVPGGEMFSHLRRYLHSLDLIYRDLKPENLLIVTDFGFA
Structure:KTLGTGSFGRVMLYAMKILHTLNEKRILQAVNPFLVKLEFSYMVMEYVPGGEMFSHLRRYLHSLDLIYRDLKPENLLIVTDFGFA


Modified residues
Residue 194 (not in pocket)
Phosphorylated serine
Residue 252 (not in pocket)
Phosphorylated threonine
Residue 393 (not in pocket)
Phosphorylated serine
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: ATP
Ligand Name: ADENOSINE-5'-TRIPHOSPHATE

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  • KLIFS residue #
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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 T
103
3 L
104
4 G
105
5 T
106
6 G
107
7 S
108
8 F
109
9 G
110
10 R
111
11 V
112
12 M
113
13 L
114
14 Y
124
15 A
125
16 M
126
17 K
127
18 I
128
19 L
129
20 H
142
αC b.l IV
21 T
143
22 L
144
23 N
145
24 E
146
25 K
147
26 R
148
27 I
149
28 L
150
29 Q
151
30 A
152
31 V
153
32 N
154
33 P
156
34 F
157
35 L
158
36 V
159
37 K
160
38 L
161
39 E
162
40 F
163
IV V GK hinge linker αD αE
41 S
164
42 Y
172
43 M
173
44 V
174
45 M
175
46 E
176
47 Y
177
48 V
178
49 P
179
50 G
180
51 G
181
52 E
182
53 M
183
54 F
184
55 S
185
56 H
186
57 L
187
58 R
188
59 R
189
60 Y
211
αE VI c.l VII VIII x
61 L
212
62 H
213
63 S
214
64 L
215
65 D
216
66 L
217
67 I
218
68 Y
219
69 R
220
70 D
221
71 L
222
72 K
223
73 P
224
74 E
225
75 N
226
76 L
227
77 L
228
78 I
229
79 V
237
80 T
238
DFG a.l
81 D
239
82 F
240
83 G
241
84 F
242
85 A
243

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Binding affinities
ChEMBL ID:CHEMBL14249
Bioaffinities: 8 records for 3 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensMAP kinase-activated protein kinase 25.24.95.6pIC503
Homo sapiensMitogen-activated protein kinase kinase kinase 75.65.65.6pKd1
Homo sapiensTyrosine-protein kinase JAK25.95.95.9pKd4