4A4L - chain A | Polo like kinase 1
Structure information
PDB: | 4A4L |
PubMed: | 22154349 |
Release date: | 2012-01-11 |
Resolution: | 2.35 Å |
Kinase: | PLK1 |
Family: | PLK |
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 (2.9Å) |
ASP rotation (xDFG.81) : | 350° |
PHE rotation (xDFG.82) : | 12° |
Activation loop position: | -3.1Å |
αC-helix position: | 18.2Å |
G-rich loop angle: | 54.2° |
G-rich loop distance: | 15.6Å |
G-rich loop rotation: | 82.6° |
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I4
H-bond protein
I5
H-bond ligand
H-bond protein
Binding pocket sequence
Uniprot | RFLGKGGFAKCFEFAGKIVKMSMEISIHRSLAQHVVGFHGFFVVLELCRRRSLLELHKRYLHRNRVIHRDLKLGNLFLIGDFGLA |
Structure: | RFLGKGGFAKCFEFAGKIVKMSMEISIHRSLAQHVVGFHGFFVVLELCRRRSLLELHKRYLHRNRVIHRDLKLGNLFLIGDFGLA |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: 939
Ligand Name: 1-METHYL-5-(2-{[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO}PYRIMIDIN-4-YL)-1H-PYRROLE-3-CARBOXAMIDE
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- LABELS
- KLIFS residue #
- Amino Acid
- None
- COLORS
- Interaction types
- KLIFS (all res.)
- KLIFS (interacting res.)
- None
- OTHER
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- En/disable resizing interacting res.
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 57 | 2 F 58 | 3 L 59 | 4 G 60 | 5 K 61 | 6 G 62 | 7 G 63 | 8 F 64 | 9 A 65 | 10 K 66 | 11 C 67 | 12 F 68 | 13 E 69 | 14 F 79 | 15 A 80 | 16 G 81 | 17 K 82 | 18 I 83 | 19 V 84 | 20 K 97 |
■ | ■ | ■ | ■ | ■ | ■▲ | ||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 M 98 | 22 S 99 | 23 M 100 | 24 E 101 | 25 I 102 | 26 S 103 | 27 I 104 | 28 H 105 | 29 R 106 | 30 S 107 | 31 L 108 | 32 A 109 | 33 Q 111 | 34 H 112 | 35 V 113 | 36 V 114 | 37 G 115 | 38 F 116 | 39 H 117 | 40 G 118 |
■ | |||||||||||||||||||
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 F 119 | 42 F 127 | 43 V 128 | 44 V 129 | 45 L 130 | 46 E 131 | 47 L 132 | 48 C 133 | 49 R 134 | 50 R 135 | 51 R 136 | 52 S 137 | 53 L 138 | 54 L 139 | 55 E 140 | 56 L 141 | 57 H 142 | 58 K 143 | 59 R 144 | 60 Y 166 |
■ | ■ | ■ | ■▲▲ | ■ | ■ | ■ | ■ | ■ | ■▲● | ||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 L 167 | 62 H 168 | 63 R 169 | 64 N 170 | 65 R 171 | 66 V 172 | 67 I 173 | 68 H 174 | 69 R 175 | 70 D 176 | 71 L 177 | 72 K 178 | 73 L 179 | 74 G 180 | 75 N 181 | 76 L 182 | 77 F 183 | 78 L 184 | 79 I 192 | 80 G 193 |
■ | ■♦♦ | ||||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 194 | 82 F 195 | 83 G 196 | 84 L 197 | 85 A 198 | |||||||||||||||
■▲ |
Binding affinities
ChEMBL ID:CHEMBL1933576Bioaffinities: 1 record for 1 kinase(s)
Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
---|---|---|---|---|---|---|
Homo sapiens | Serine/threonine-protein kinase PLK1 | 7.8 | 7.8 | 7.8 | pIC50 | 1 |