5MXX - chain A (model A) | SRSF protein kinase 1
Structure information
PDB: | 5MXX |
PubMed: | 28135068 |
Release date: | 2017-05-24 |
Resolution: | 1.75 Å |
Kinase: | SRPK1 |
Family: | SRPK |
Group: | CMGC |
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 (3Å) |
ASP rotation (xDFG.81) : | 338° |
PHE rotation (xDFG.82) : | 6° |
Activation loop position: | -3.4Å |
αC-helix position: | 18.1Å |
G-rich loop angle: | 56.2° |
G-rich loop distance: | 17.4Å |
G-rich loop rotation: | 51.1° |
Other models from this PDB:
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond protein
I3
H-bond protein
Binding pocket sequence
Uniprot | RKLGWGHFSTVWLVAMKVVTALDEIRLLKSVREMVVQLLDDCMVFEVLG-HHLLKWIIKLHTKCRIIHTDIKPENILLIADLGNA |
Structure: | RKLGWGHFSTVWLVAMKVVTALDEIRLLKSVREMVVQLLDDCMVFEVLG_HHLLKWIIKLHTKCRITHTDIKPENILLIADLGNA |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: W4A
Ligand Name: 5-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]furan-2-carboxamide
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- LABELS
- KLIFS residue #
- Amino Acid
- None
- COLORS
- Interaction types
- KLIFS (all res.)
- KLIFS (interacting res.)
- None
- OTHER
- Show/hide non-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 R 84 | 2 K 85 | 3 L 86 | 4 G 87 | 5 W 88 | 6 G 89 | 7 H 90 | 8 F 91 | 9 S 92 | 10 T 93 | 11 V 94 | 12 W 95 | 13 L 96 | 14 V 106 | 15 A 107 | 16 M 108 | 17 K 109 | 18 V 110 | 19 V 111 | 20 T 120 |
■ | ■ | ■ | ■ | ||||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 A 121 | 22 L 122 | 23 D 123 | 24 E 124 | 25 I 125 | 26 R 126 | 27 L 127 | 28 L 128 | 29 K 129 | 30 S 130 | 31 V 131 | 32 R 132 | 33 E 142 | 34 M 143 | 35 V 144 | 36 V 145 | 37 Q 146 | 38 L 147 | 39 L 148 | 40 D 149 |
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 D 150 | 42 C 162 | 43 M 163 | 44 V 164 | 45 F 165 | 46 E 166 | 47 V 167 | 48 L 168 | 49 G 169 | 50 _ _ | 51 H 170 | 52 H 171 | 53 L 172 | 54 L 173 | 55 K 174 | 56 W 175 | 57 I 176 | 58 I 177 | 59 K 178 | 60 L 203 |
■♦ | ■ | ■▲ | ■ | ■♦ | |||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 H 204 | 62 T 205 | 63 K 206 | 64 C 207 | 65 R 208 | 66 I 209 | 67 T 210 | 68 H 211 | 69 T 212 | 70 D 213 | 71 I 214 | 72 K 215 | 73 P 216 | 74 E 217 | 75 N 218 | 76 I 219 | 77 L 220 | 78 L 221 | 79 I 495 | 80 A 496 |
■ | |||||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 497 | 82 L 498 | 83 G 499 | 84 N 500 | 85 A 501 | |||||||||||||||
Binding affinities
Ligand not found in ChEMBL.