2X7F - chain A (model A) | TRAF2 and NCK interacting kinase
Structure information
PDB: | 2X7F |
PubMed: | - |
Release date: | 2010-07-14 |
Resolution: | 2.8 Å |
Kinase: | TNIK |
Family: | STE20 |
Group: | STE |
Species: | HUMAN |
Quality Score: | 8 |
Missing Residues: | 0 |
Missing Atoms: | 56 |
DFG conformation: | in |
αC-helix conformation: | in |
Salt bridge KIII.17 and EαC.24: | No |
ASP rotation (xDFG.81) : | 346° |
PHE rotation (xDFG.82) : | 12° |
Activation loop position: | -3.5Å |
αC-helix position: | 19.2Å |
G-rich loop angle: | 47.1° |
G-rich loop distance: | 13.9Å |
G-rich loop rotation: | 56.5° |
Other models from this PDB:
2D & 3D views
Binding pocket waters
No waters were found in the defined clusters
Binding pocket sequence
Uniprot | ELVGNGTYGQVYKAAIKVMEIKQEINMLKKYSRNIATYYGAWLVMEFCGAGSVTDLIKNHLHQHKVIHRDIKGQNVLLLVDFGVS |
Structure: | ELVGNGTYGQVYKAAIKVMEIKQEINMLKKYSRNIATYYGAWLVMEFCGAGSVTDLIKNHLHQHKVIHRDIKGQNVLLLVDFGVS |
Modified residues
No modified residues identified.
Orthosteric ligand
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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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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 29 | 2 L 30 | 3 V 31 | 4 G 32 | 5 N 33 | 6 G 34 | 7 T 35 | 8 Y 36 | 9 G 37 | 10 Q 38 | 11 V 39 | 12 Y 40 | 13 K 41 | 14 A 51 | 15 A 52 | 16 I 53 | 17 K 54 | 18 V 55 | 19 M 56 | 20 E 65 |
■ | ■ | ■♦▲ | ■ | ■ | ■ | ||||||||||||||
αC | b.l | IV | |||||||||||||||||
21 I 66 | 22 K 67 | 23 Q 68 | 24 E 69 | 25 I 70 | 26 N 71 | 27 M 72 | 28 L 73 | 29 K 74 | 30 K 75 | 31 Y 76 | 32 S 77 | 33 R 80 | 34 N 81 | 35 I 82 | 36 A 83 | 37 T 84 | 38 Y 85 | 39 Y 86 | 40 G 87 |
■ | |||||||||||||||||||
IV | V | GK | hinge | linker | αD | αE | |||||||||||||
41 A 88 | 42 W 102 | 43 L 103 | 44 V 104 | 45 M 105 | 46 E 106 | 47 F 107 | 48 C 108 | 49 G 109 | 50 A 110 | 51 G 111 | 52 S 112 | 53 V 113 | 54 T 114 | 55 D 115 | 56 L 116 | 57 I 117 | 58 K 118 | 59 N 119 | 60 H 143 |
■ | ■ | ▲ | ■ | ■▲▲ | ■ | ||||||||||||||
αE | VI | c.l | VII | VIII | x | ||||||||||||||
61 L 144 | 62 H 145 | 63 Q 146 | 64 H 147 | 65 K 148 | 66 V 149 | 67 I 150 | 68 H 151 | 69 R 152 | 70 D 153 | 71 I 154 | 72 K 155 | 73 G 156 | 74 Q 157 | 75 N 158 | 76 V 159 | 77 L 160 | 78 L 161 | 79 L 169 | 80 V 170 |
■ | ■ | ||||||||||||||||||
DFG | a.l | ||||||||||||||||||
81 D 171 | 82 F 172 | 83 G 173 | 84 V 174 | 85 S 175 | |||||||||||||||
■ |
Binding affinities
ChEMBL ID:CHEMBL214253Bioaffinities: 9 records for 3 kinase(s)
Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
---|---|---|---|---|---|---|
Homo sapiens | Cyclin-dependent kinase 4 | 5.4 | 5.4 | 5.4 | pIC50 | 1 |
Homo sapiens | Serine/threonine-protein kinase Chk1 | 7.3 | 7.3 | 7.3 | pIC50 | 3 |
Homo sapiens | Serine/threonine-protein kinase WEE1 | 7 | 7 | 7 | pIC50 | 5 |