5BX6 - chain A (model A) | Protein kinase cAMP-activated catalytic subunit alpha
Structure information
PDB:5BX6
PubMed:-
Release date:2016-09-14
Resolution:1.89 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 (2.7Å)
 
 
ASP rotation (xDFG.81) :345°
PHE rotation (xDFG.82) :11°
Activation loop position:-4.2Å
αC-helix position:17.8Å
 
G-rich loop angle:55.5°
G-rich loop distance:16.9Å
G-rich loop rotation:77.6°
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
I5
H-bond protein
I11
H-bond protein
Binding pocket sequence
UniprotKTLGTGSFGRVMLYAMKILHTLNEKRILQAVNPFLVKLEFSYMVMEYVPGGEMFSHLRRYLHSLDLIYRDLKPENLLIVTDFGFA
Structure:KTLGTGSFGRVMLYAMKILHTLNEKRILQAVNPFLVKLEFSYMVMEYVPGGEMFSHLRRYLHSLDLIYRDLKPENLLIVTDFGFA


Modified residues
Residue 10 (not in pocket)
Phosphorylated serine
Residue 197 (not in pocket)
Phosphorylated threonine
Residue 338 (not in pocket)
Phosphorylated serine
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: 495
Ligand Name: 4-chlorophthalazin-1(2H)-one

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  • LABELS
  • KLIFS residue #
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  • COLORS
  • Interaction types
  • KLIFS (all res.)
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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
47
2 T
48
3 L
49
4 G
50
5 T
51
6 G
52
7 S
53
8 F
54
9 G
55
10 R
56
11 V
57
12 M
58
13 L
59
14 Y
69
15 A
70
16 M
71
17 K
72
18 I
73
19 L
74
20 H
87
αC b.l IV
21 T
88
22 L
89
23 N
90
24 E
91
25 K
92
26 R
93
27 I
94
28 L
95
29 Q
96
30 A
97
31 V
98
32 N
99
33 P
101
34 F
102
35 L
103
36 V
104
37 K
105
38 L
106
39 E
107
40 F
108
IV V GK hinge linker αD αE
41 S
109
42 Y
117
43 M
118
44 V
119
45 M
120
46 E
121
47 Y
122
48 V
123
49 P
124
50 G
125
51 G
126
52 E
127
53 M
128
54 F
129
55 S
130
56 H
131
57 L
132
58 R
133
59 R
134
60 Y
156
αE VI c.l VII VIII x
61 L
157
62 H
158
63 S
159
64 L
160
65 D
161
66 L
162
67 I
163
68 Y
164
69 R
165
70 D
166
71 L
167
72 K
168
73 P
169
74 E
170
75 N
171
76 L
172
77 L
173
78 I
174
79 V
182
80 T
183
DFG a.l
81 D
184
82 F
185
83 G
186
84 F
187
85 A
188

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Binding affinities
ChEMBL ID:CHEMBL2381525

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