4WSQ - chain B (model A) | AP2 associated kinase 1
Structure information
PDB:4WSQ
PubMed:26853940
Release date:2014-11-05
Resolution:1.95 Å
 
Kinase:AAK1
Family:NAK
Group:Other
Species:HUMAN
 
Quality Score:8.6
Missing Residues:0
Missing Atoms:14
DFG conformation:in
αC-helix conformation:in
Salt bridge KIII.17 and EαC.24:Yes (2.7Å)
 
 
ASP rotation (xDFG.81) :340°
PHE rotation (xDFG.82) :14°
Activation loop position:-3.9Å
αC-helix position:18.7Å
 
G-rich loop angle:49°
G-rich loop distance:14.9Å
G-rich loop rotation:47.7°
Other models from this PDB:
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
The following waters were found in the defined clusters:
I4
H-bond protein
I5
H-bond protein
Binding pocket sequence
UniprotEVLAEGGFAIVFLCALKRMVCKREIQIMRDLSKNIVGYIDSLILMDFCRGGQVVNLMNQHQCKTPIIHRDLKVENILLLCDFGSA
Structure:EVLAEGGFAIVFLCALKRMVCKREIQIMRDLSKNIVGYIDSLILMDFCRGGQVVNLMNQHQCKTPIIHRDLKVENILLLCDFGSA


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: KSA
Ligand Name: K-252A

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  • LABELS
  • KLIFS residue #
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  • 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 E
50
2 V
51
3 L
52
4 A
53
5 E
54
6 G
55
7 G
56
8 F
57
9 A
58
10 I
59
11 V
60
12 F
61
13 L
62
14 C
71
15 A
72
16 L
73
17 K
74
18 R
75
19 M
76
20 V
86
αC b.l IV
21 C
87
22 K
88
23 R
89
24 E
90
25 I
91
26 Q
92
27 I
93
28 M
94
29 R
95
30 D
96
31 L
97
32 S
98
33 K
101
34 N
102
35 I
103
36 V
104
37 G
105
38 Y
106
39 I
107
40 D
108
IV V GK hinge linker αD αE
41 S
109
42 L
123
43 I
124
44 L
125
45 M
126
46 D
127
47 F
128
48 C
129
49 R
130
50 G
131
51 G
132
52 Q
133
53 V
134
54 V
135
55 N
136
56 L
137
57 M
138
58 N
139
59 Q
140
60 H
166
αE VI c.l VII VIII x
61 Q
167
62 C
168
63 K
169
64 T
170
65 P
171
66 I
172
67 I
173
68 H
174
69 R
175
70 D
176
71 L
177
72 K
178
73 V
179
74 E
180
75 N
181
76 I
182
77 L
183
78 L
184
79 L
192
80 C
193
DFG a.l
81 D
194
82 F
195
83 G
196
84 S
197
85 A
198

Interaction pattern search
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Binding affinities
ChEMBL ID:CHEMBL281948
Bioaffinities: 106 records for 96 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensActivin receptor type-1B4.84.84.8pKd1
Homo sapiensAdaptor-associated kinase8.38.38.3pKd1
Homo sapiensAMP-activated protein kinase, alpha-1 subunit6.36.36.3pKd1
Homo sapiensAMP-activated protein kinase, gamma-1 subunit6.56.56.5pKd1
Homo sapiensAMP-activated protein kinase, gamma-2 subunit6.16.16.1pKd1
Homo sapiensBMP-2-inducible protein kinase7.17.17.1pKd1
Homo sapiensCaM kinase II delta6.76.76.7pKd1
Homo sapiensCaM kinase II gamma6.86.86.8pKd1
Homo sapiensCaM-kinase kinase beta5.65.65.6pKd1
Oryctolagus cuniculuscAMP-dependent protein kinase alpha-catalytic subunit10.810.810.8pIC501
Homo sapiensc-Jun N-terminal kinase 16.36.36.3pKd1
Homo sapiensc-Jun N-terminal kinase 2666pKd1
Homo sapiensCyclin-dependent kinase 2777pKd1
Homo sapiensCyclin-dependent kinase 37.57.57.5pKd1
Homo sapiensCyclin-dependent kinase 47.97.97.9pKd1
Homo sapiensCyclin-dependent kinase 5666pKd1
Homo sapiensCyclin-dependent kinase 66.46.46.4pKd1
Homo sapiensDual specificity mitogen-activated protein kinase kinase 15.85.85.8pKd1
Homo sapiensDual specificity mitogen-activated protein kinase kinase 26.36.36.3pKd1
Homo sapiensDual specificity mitogen-activated protein kinase kinase 55.75.75.7pKd1
Homo sapiensDual specificity mitogen-activated protein kinase kinase 67.17.17.1pKd1
Homo sapiensDual specificity protein kinase CLK25.45.45.4pKd1
Homo sapiensDual specificity protein kinase CLK47.87.87.8pKd1
Homo sapiensDual specificity protein kinase TTK7.57.57.5pKd1
Homo sapiensDual-specificity tyrosine-phosphorylation regulated kinase 1A5.35.35.3pKd1
Homo sapiensDual specificty protein kinase CLK1888pKd1
Homo sapiensInhibitor of nuclear factor kappa B kinase epsilon subunit6.36.36.3pKd1
Homo sapiensInterleukin-1 receptor-associated kinase 36.66.66.6pKd1
Homo sapiensInterleukin-1 receptor-associated kinase 48.18.18.1pKd1
Homo sapiensMAP/microtubule affinity-regulating kinase 26.26.26.2pKd1
Homo sapiensMAP/microtubule affinity-regulating kinase 47.67.67.6pKd1
Homo sapiensMaternal embryonic leucine zipper kinase7.17.17.1pKd1
Homo sapiensMitogen-activated protein kinase 156.86.86.8pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase 116.26.26.2pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase 25.45.45.4pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase 56.76.76.7pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase 66.56.56.5pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 16.36.36.3pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 26.96.96.9pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 35.65.65.6pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 47.77.77.7pKd1
Homo sapiensMitogen-activated protein kinase kinase kinase kinase 56.76.76.7pKd1
Homo sapiensMyosin light chain kinase777pKd1
Gallus gallusMyosin light chain kinase, smooth muscle10.710.710.7pIC501
Homo sapiensMyosin light chain kinase, smooth muscle7.77.77.7pIC501
Homo sapiensMyosin light chain kinase, smooth muscle7.77.77.7pKi1
Homo sapiensNerve growth factor receptor Trk-A7.97.98.6pIC503
Homo sapiensNerve growth factor receptor Trk-A5.85.85.8pKd1
Homo sapiensNon-receptor tyrosine-protein kinase TNK16.56.56.5pKd1
Homo sapiensPhosphorylase kinase gamma subunit 25.55.55.5pKd1
Homo sapiensPlatelet-derived growth factor receptor beta666pKd1
Homo sapiensProtein kinase C alpha5.65.65.6pKd1
Rattus norvegicusProtein kinase C gamma6.36.36.3pIC501
Homo sapiensProtein kinase C nu7.47.47.4pKd1
Homo sapiensProtein kinase N16.66.66.6pKd1
Homo sapiensProtein kinase N26.46.46.4pKd1
Homo sapiensProtein tyrosine kinase 2 beta5.95.95.9pKd1
Homo sapiensProto-oncogene tyrosine-protein kinase MER7.47.47.4pKd1
Homo sapiensRibosomal protein S6 kinase alpha 15.55.55.5pKd2
Homo sapiensRibosomal protein S6 kinase alpha 35.55.55.5pKd2
Homo sapiensRibosomal protein S6 kinase alpha 46.46.46.4pKd2
Homo sapiensRibosomal protein S6 kinase alpha 54.84.84.8pKd2
Homo sapiensRibosomal protein S6 kinase alpha 65.75.75.7pKd2
Homo sapiensSerine/threonine-protein kinase 106.36.36.3pKd1
Homo sapiensSerine/threonine-protein kinase 25.55.55.5pKd1
Homo sapiensSerine/threonine-protein kinase 38-like5.75.75.7pKd1
Homo sapiensSerine/threonine-protein kinase Aurora-A7.77.77.7pKd1
Homo sapiensSerine/threonine-protein kinase Aurora-B6.56.56.5pKd1
Homo sapiensSerine/threonine-protein kinase Chk16.96.96.9pKd1
Homo sapiensSerine/threonine-protein kinase c-TAK16.46.46.4pKd1
Homo sapiensSerine/threonine-protein kinase D27.57.57.5pKd1
Homo sapiensSerine/threonine-protein kinase/endoribonuclease IRE17.77.77.7pKd1
Homo sapiensSerine/threonine-protein kinase/endoribonuclease IRE2666pKd1
Homo sapiensSerine/threonine-protein kinase GAK5.95.95.9pKd1
Homo sapiensSerine/threonine-protein kinase LATS17.27.27.2pKd1
Homo sapiensSerine/threonine-protein kinase LMTK37.17.17.1pIC501
Homo sapiensSerine/threonine-protein kinase MST17.57.57.5pKd1
Homo sapiensSerine/threonine-protein kinase MST27.47.47.4pKd1
Homo sapiensSerine/threonine-protein kinase NEK78.58.58.5pKd1
Homo sapiensSerine/threonine-protein kinase PAK 46.56.56.5pKd1
Homo sapiensSerine/threonine-protein kinase PLK47.17.17.1pKd1
Homo sapiensSerine/threonine-protein kinase RIPK26.36.36.3pKd1
Homo sapiensSerine/threonine-protein kinase SIK27.27.27.2pKd1
Homo sapiensSerine/threonine-protein kinase SIK35.45.45.4pKd1
Homo sapiensSerine/threonine-protein kinase TAO14.74.74.7pKd1
Homo sapiensSerine/threonine-protein kinase TBK15.95.95.9pKd1
Homo sapiensSerine/threonine-protein kinase ULK3777pKd1
Homo sapiensTGF-beta receptor type I5.75.75.7pKd1
Homo sapiensTP53-regulating kinase5.45.45.4pKd1
Homo sapiensTRAF2- and NCK-interacting kinase888pKd1
Homo sapiensTyrosine kinase non-receptor protein 25.85.85.8pKd1
Homo sapiensTyrosine-protein kinase BTK5.85.85.8pKd1
Homo sapiensTyrosine-protein kinase FER6.36.36.3pKd1
Homo sapiensTyrosine-protein kinase receptor FLT36.66.66.6pKd1
Homo sapiensTyrosine-protein kinase receptor RET6.26.26.2pKd1
Homo sapiensTyrosine-protein kinase SYK6.36.36.3pKd1
Homo sapiensUncharacterized aarF domain-containing protein kinase 15.25.25.2pKd1
Homo sapiensVascular endothelial growth factor receptor 27.47.47.4pIC502