6QAS - chain B (model A) | Unc-51 like autophagy activating kinase 1
Structure information
PDB:6QAS
PubMed:30782972
Release date:2019-02-27
Resolution:1.75 Å
 
Kinase:ULK1
Family:ULK
Group:Other
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) :340°
PHE rotation (xDFG.82) :18°
Activation loop position:-3.5Å
αC-helix position:17.2Å
 
G-rich loop angle:50.8°
G-rich loop distance:15.1Å
G-rich loop rotation:38°
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
UniprotDLIGHGAFAVVFKVAVKCILLGKEIKILKELKENIVALYDFYLVMEYCNGGDLADYLHALLHSKGIIHRDLKPQNILLIADFGFA
Structure:DLIGHGAFAVVFKVAVKCILLGKEIKILKELKENIVALYDFYLVMEYCNGGDLADYLHALLHSKGIIHRDLKPQNILLIADFGFA


Modified residues
Residue 87 (not in pocket)
Phosphorylated serine
Residue 180 (not in pocket)
Phosphorylated threonine
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: 34W
Ligand Name: N-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide

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  • LABELS
  • KLIFS residue #
  • Amino Acid
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  • COLORS
  • Interaction types
  • KLIFS (all res.)
  • KLIFS (interacting 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 D
20
2 L
21
3 I
22
4 G
23
5 H
24
6 G
25
7 A
26
8 F
27
9 A
28
10 V
29
11 V
30
12 F
31
13 K
32
14 V
43
15 A
44
16 V
45
17 K
46
18 C
47
19 I
48
20 L
59
αC b.l IV
21 L
60
22 G
61
23 K
62
24 E
63
25 I
64
26 K
65
27 I
66
28 L
67
29 K
68
30 E
69
31 L
70
32 K
71
33 E
73
34 N
74
35 I
75
36 V
76
37 A
77
38 L
78
39 Y
79
40 D
80
IV V GK hinge linker αD αE
41 F
81
42 Y
89
43 L
90
44 V
91
45 M
92
46 E
93
47 Y
94
48 C
95
49 N
96
50 G
97
51 G
98
52 D
99
53 L
100
54 A
101
55 D
102
56 Y
103
57 L
104
58 H
105
59 A
106
60 L
128
αE VI c.l VII VIII x
61 L
129
62 H
130
63 S
131
64 K
132
65 G
133
66 I
134
67 I
135
68 H
136
69 R
137
70 D
138
71 L
139
72 K
140
73 P
141
74 Q
142
75 N
143
76 I
144
77 L
145
78 L
146
79 I
163
80 A
164
DFG a.l
81 D
165
82 F
166
83 G
167
84 F
168
85 A
169

Interaction pattern search
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Binding affinities
ChEMBL ID:CHEMBL4289017
Bioaffinities: 7 records for 2 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensSerine/threonine-protein kinase Aurora-A9.17.79.1pIC503
Homo sapiensSerine/threonine-protein kinase Aurora-B87.38.3pIC504
Allosteric ligand
2D structure of the allosteric ligand
Ligand HET-code: 34W
Ligand Name: N-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide

Binding affinities
Ligand not found in ChEMBL.