5X5O - chain A (model A) | Mitogen-activated protein kinase kinase kinase MLT
Structure information
PDB:5X5O
PubMed:28586211
Release date:2017-12-27
Resolution:1.87 Å
 
Kinase:MAP3K20 (ZAK)
Family:MLK
Group:TKL
Species:HUMAN
 
Quality Score:8
Missing Residues:0
Missing Atoms:0
DFG conformation:in
αC-helix conformation:out
Salt bridge KIII.17 and EαC.24:No (18.3Å)
 
 
ASP rotation (xDFG.81) :282°
PHE rotation (xDFG.82) :314°
Activation loop position:-5Å
αC-helix position:23.5Å
 
G-rich loop angle:59.8°
G-rich loop distance:17.5Å
G-rich loop rotation:40.2°
Other models from this PDB:
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
The following waters were found in the defined clusters:
I3
No H-bonds
Binding pocket sequence
UniprotENCGGGSFGSVYRVAVKKLKIEKEAEILSVLSRNIIQFYGVGIVTEYASLGSLYDYINSMEAPVKVIHRDLKSRNVVIICDFGAS
Structure:ENCGGGSFGSVYRVAVKKLKIEKEAEILSVLSRNIIQFYGVGIVTEYASLGSLYDYINSMEAPVKVIHRDLKSRNVVIICDFGAS


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: 7Z0
Ligand Name: N-[2,4-bis(fluoranyl)-3-[2-(3-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]phenyl]-3-bromanyl-benzenesulfonamide

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  • LABELS
  • KLIFS residue #
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  • 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 E
20
2 N
21
3 C
22
4 G
23
5 G
24
6 G
25
7 S
26
8 F
27
9 G
28
10 S
29
11 V
30
12 Y
31
13 R
32
14 V
42
15 A
43
16 V
44
17 K
45
18 K
46
19 L
47
20 K
49
αC b.l IV
21 I
50
22 E
51
23 K
52
24 E
53
25 A
54
26 E
55
27 I
56
28 L
57
29 S
58
30 V
59
31 L
60
32 S
61
33 R
63
34 N
64
35 I
65
36 I
66
37 Q
67
38 F
68
39 Y
69
40 G
70
IV V GK hinge linker αD αE
41 V
71
42 G
79
43 I
80
44 V
81
45 T
82
46 E
83
47 Y
84
48 A
85
49 S
86
50 L
87
51 G
88
52 S
89
53 L
90
54 Y
91
55 D
92
56 Y
93
57 I
94
58 N
95
59 S
96
60 M
123
αE VI c.l VII VIII x
61 E
124
62 A
125
63 P
126
64 V
127
65 K
128
66 V
129
67 I
130
68 H
131
69 R
132
70 D
133
71 L
134
72 K
135
73 S
136
74 R
137
75 N
138
76 V
139
77 V
140
78 I
141
79 I
149
80 C
150
DFG a.l
81 D
151
82 F
152
83 G
153
84 A
154
85 S
155

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Binding affinities
ChEMBL ID:CHEMBL4080860
Bioaffinities: 1 record for 1 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensMixed lineage kinase 78.38.38.3pIC501