6U5L - chain A (model A) | Unc-51 like kinase 4
Structure information
PDB: | 6U5L |
PubMed: | 31841327 |
Release date: | 2019-12-25 |
Resolution: | 1.75 Å |
Kinase: | ULK4 |
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: | No |
ASP rotation (xDFG.81) : | 4° |
PHE rotation (xDFG.82) : | 20° |
Activation loop position: | -3.9Å |
αC-helix position: | 16.2Å |
G-rich loop angle: | 60.4° |
G-rich loop distance: | 18Å |
G-rich loop rotation: | 68.4° |
Other models from this PDB:
2D & 3D views
Binding pocket waters
The following waters were found in the defined clusters:
I1
H-bond ligand
H-bond protein
I2
No H-bonds
Binding pocket sequence
Uniprot | EEIGRGSKTVVYKVAILCTEITNWVRLTREIKKNIVTFHEWWLVVELCTGGSLKTVIAQHLHKLGILFCDISPRKILLFSNFCLA |
Structure: | EEIGRGSKTVVYKVAILCTEITNWVRLTREIKKNIVTFHEWWLVVELCTGGSLKTVIAQHLHKLGILFCDISPRKILLFSNFCLA |
Modified residues
No modified residues identified.
Orthosteric ligand
Ligand HET-code: 3RJ
Ligand Name: N~2~-(1H-benzimidazol-6-yl)-N~4~-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
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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.
- 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 E 8 | 2 E 9 | 3 I 10 | 4 G 11 | 5 R 12 | 6 G 13 | 7 S 14 | 8 K 15 | 9 T 16 | 10 V 17 | 11 V 18 | 12 Y 19 | 13 K 20 | 14 V 30 | 15 A 31 | 16 I 32 | 17 L 33 | 18 C 34 | 19 T 35 | 20 E 42 |
■ | ■ | ■ | ■ | ■ | ■ | ||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 I 43 | 22 T 44 | 23 N 45 | 24 W 46 | 25 V 47 | 26 R 48 | 27 L 49 | 28 T 50 | 29 R 51 | 30 E 52 | 31 I 53 | 32 K 54 | 33 K 56 | 34 N 57 | 35 I 58 | 36 V 59 | 37 T 60 | 38 F 61 | 39 H 62 | 40 E 63 |
■♦ | |||||||||||||||||||
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 W 64 | 42 W 72 | 43 L 73 | 44 V 74 | 45 V 75 | 46 E 76 | 47 L 77 | 48 C 78 | 49 T 79 | 50 G 80 | 51 G 81 | 52 S 82 | 53 L 83 | 54 K 84 | 55 T 85 | 56 V 86 | 57 I 87 | 58 A 88 | 59 Q 89 | 60 H 111 |
■ | ▲ | ■▲▲ | ■ | ■ | |||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 L 112 | 62 H 113 | 63 K 114 | 64 L 115 | 65 G 116 | 66 I 117 | 67 L 118 | 68 F 119 | 69 C 120 | 70 D 121 | 71 I 122 | 72 S 123 | 73 P 124 | 74 R 125 | 75 K 126 | 76 I 127 | 77 L 128 | 78 L 129 | 79 F 137 | 80 S 138 |
■ | |||||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 N 139 | 82 F 140 | 83 C 141 | 84 L 142 | 85 A 143 | |||||||||||||||
■ |
Binding affinities
ChEMBL ID:CHEMBL3605055Bioaffinities: 4 records for 3 kinase(s)
Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
---|---|---|---|---|---|---|
Homo sapiens | Pyruvate dehydrogenase kinase isoform 1 | 6.4 | 6.4 | 6.4 | pIC50 | 1 |
Homo sapiens | Serine/threonine-protein kinase ULK1 | 8.1 | 8.1 | 8.3 | pIC50 | 2 |
Homo sapiens | Serine/threonine-protein kinase ULK2 | 7.9 | 7.9 | 7.9 | pIC50 | 1 |