PDB-code
| More entries for 4F9B | |||
| 4F9B | Chain: | A | |
| Structural information | |
| DFG conformation: | na |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 46.7° (14.8Å) |
| G-rich loop rotation: | 46.8° |
| Quality Score: | 7.4 |
| Resolution: | 2.5 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front | Cluster I4 I9 | Ligand No Yes | Protein Yes No | |
| Pocket alignment | |
| Uniprot sequence: | DKIGEGTFSSVYLIALKHLRIAAELQCLTVAGDNVMGVKYCVIAMPYLE-HESFLD--IRIHQFGIVHRDVKPSNFLYLVDFGLA |
| Sequence structure: | DKIGEGTFSSVYLIALKHLRIAAELQCLTVAGDNVMGVKYCVIAMPYLE_HESFLD__IRIHQFGIVHRDVKPSNFLYLVDFGLA |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL225519 |
| Bioaffinities: | 92 records for 70 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Activin receptor type-1 | 6 | 6 | 6 | pKi | 1 |
| Homo sapiens | BR serine/threonine-protein kinase 1 | 6 | 6 | 6 | pKi | 1 |
| Homo sapiens | cAMP-dependent protein kinase alpha-catalytic subunit | 5.7 | 5.7 | 5.7 | pKi | 1 |
| Homo sapiens | Casein kinase I alpha | 7.5 | 7.5 | 7.5 | pKi | 1 |
| Homo sapiens | Casein kinase I delta | 7.3 | 7.3 | 7.3 | pKi | 1 |
| Homo sapiens | Casein kinase I gamma 1 | 6.6 | 6.6 | 6.6 | pKi | 1 |
| Homo sapiens | Casein kinase I gamma 2 | 7.2 | 7.2 | 7.2 | pKi | 1 |
| Homo sapiens | Casein kinase II alpha | 5.5 | 5.5 | 5.5 | pKi | 1 |
| Homo sapiens | Casein kinase I isoform gamma-3 | 6.8 | 6.8 | 6.8 | pKi | 1 |
| Homo sapiens | Cell division cycle 7-related protein kinase | 8 | 8 | 8 | pIC50 | 4 |
| Homo sapiens | Cell division cycle 7-related protein kinase | 8.6 | 8.6 | 8.6 | pKi | 1 |
| Homo sapiens | Cell division protein kinase 8 | 8 | 8 | 8 | pKi | 1 |
| Homo sapiens | cGMP-dependent protein kinase 1 beta | 7.7 | 7.7 | 7.7 | pKi | 1 |
| Homo sapiens | cGMP-dependent protein kinase 2 | 7.1 | 7.1 | 7.1 | pKi | 1 |
| Homo sapiens | Cyclin-dependent kinase 1 | 6.6 | 6.6 | 6.8 | pIC50 | 2 |
| Homo sapiens | Cyclin-dependent kinase 1 | 6.2 | 6.2 | 6.2 | pKi | 1 |
| Homo sapiens | Cyclin-dependent kinase 2 | 6.6 | 6.6 | 6.6 | pIC50 | 1 |
| Homo sapiens | Cyclin-dependent kinase 2 | 6.5 | 6.5 | 6.5 | pKi | 1 |
| Homo sapiens | Cyclin-dependent kinase 5 | 6.3 | 6.3 | 6.3 | pIC50 | 1 |
| Homo sapiens | Cyclin-dependent kinase 5 | 6.7 | 6.7 | 6.7 | pKi | 1 |
| Homo sapiens | Cyclin-dependent kinase 9 | 7.5 | 7.5 | 7.5 | pIC50 | 2 |
| Homo sapiens | Cyclin-dependent kinase 9 | 8 | 8 | 8 | pKi | 1 |
| Homo sapiens | Death-associated protein kinase 3 | 7.2 | 7.2 | 7.2 | pKi | 1 |
| Homo sapiens | Dual specificity protein kinase CLK2 | 6.6 | 6.6 | 6.6 | pKi | 1 |
| Homo sapiens | Dual specificity protein kinase CLK4 | 8.4 | 8.4 | 8.4 | pKi | 1 |
| Homo sapiens | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 7.7 | 7.7 | 7.7 | pKi | 1 |
| Homo sapiens | Dual specificity tyrosine-phosphorylation-regulated kinase 1B | 8 | 8 | 8 | pKi | 1 |
| Homo sapiens | Dual-specificity tyrosine-phosphorylation regulated kinase 3 | 7.3 | 7.3 | 7.3 | pKi | 1 |
| Homo sapiens | Dual specificity tyrosine-phosphorylation-regulated kinase 4 | 6.7 | 6.7 | 6.7 | pKi | 1 |
| Homo sapiens | Glycogen synthase kinase-3 alpha | 7.2 | 7.2 | 7.2 | pKi | 1 |
| Homo sapiens | Glycogen synthase kinase-3 beta | 6.7 | 6.7 | 6.7 | pIC50 | 1 |
| Homo sapiens | Glycogen synthase kinase-3 beta | 7.4 | 7.4 | 7.4 | pKi | 1 |
| Homo sapiens | Homeodomain-interacting protein kinase 2 | 6.7 | 6.7 | 6.7 | pKi | 1 |
| Homo sapiens | Homeodomain-interacting protein kinase 4 | 6.2 | 6.2 | 6.2 | pKi | 1 |
| Homo sapiens | Interleukin-1 receptor-associated kinase 1 | 7.1 | 7.1 | 7.1 | pKi | 1 |
| Homo sapiens | Interleukin-1 receptor-associated kinase 4 | 5.1 | 5.1 | 5.1 | pKi | 1 |
| Homo sapiens | Leucine-rich repeat serine/threonine-protein kinase 2 | 6.1 | 6.1 | 6.1 | pKi | 1 |
| Homo sapiens | MAP kinase-activated protein kinase 2 | 6.3 | 6.3 | 6.8 | pIC50 | 2 |
| Homo sapiens | MAP kinase-activated protein kinase 2 | 6.1 | 6.1 | 6.1 | pKi | 1 |
| Homo sapiens | MAP kinase-activated protein kinase 3 | 4.2 | 4.2 | 4.2 | pIC50 | 1 |
| Homo sapiens | MAP kinase-activated protein kinase 5 | 6.3 | 6.3 | 6.3 | pIC50 | 1 |
| Homo sapiens | MAP kinase ERK2 | 5.6 | 5.6 | 5.6 | pKi | 1 |
| Homo sapiens | MAP kinase-interacting serine/threonine-protein kinase MNK1 | 5.6 | 5.6 | 5.6 | pIC50 | 2 |
| Homo sapiens | MAP kinase p38 delta | 7.1 | 7.1 | 7.1 | pKi | 1 |
| Homo sapiens | MAP kinase p38 gamma | 7.5 | 7.5 | 7.5 | pKi | 1 |
| Homo sapiens | MAP kinase signal-integrating kinase 2 | 6.8 | 6.8 | 6.8 | pIC50 | 1 |
| Homo sapiens | MAP kinase signal-integrating kinase 2 | 6.4 | 6.4 | 6.4 | pKi | 1 |
| Homo sapiens | MAP/microtubule affinity-regulating kinase 2 | 5.5 | 5.5 | 5.5 | pKi | 1 |
| Homo sapiens | Misshapen-like kinase 1 | 6.3 | 6.3 | 6.3 | pKi | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 2 | 5.9 | 5.9 | 5.9 | pKi | 1 |
| Homo sapiens | PAS domain-containing serine/threonine-protein kinase | 6.6 | 6.6 | 6.6 | pKi | 1 |
| Homo sapiens | PDZ-binding kinase | 6.3 | 6.3 | 6.3 | pKi | 1 |
| Homo sapiens | Protein kinase C delta | 6.2 | 6.2 | 6.2 | pKi | 1 |
| Homo sapiens | Protein kinase C nu | 6.1 | 6.1 | 6.1 | pKi | 1 |
| Homo sapiens | Protein kinase C theta | 7.4 | 7.4 | 7.4 | pKi | 1 |
| Homo sapiens | Protein kinase C zeta | 5.7 | 5.7 | 5.7 | pKi | 1 |
| Homo sapiens | Protein kinase N2 | 8.3 | 8.3 | 8.3 | pKi | 1 |
| Homo sapiens | Rho-associated protein kinase 1 | 7 | 7 | 7 | pKi | 1 |
| Homo sapiens | Rho-associated protein kinase 2 | 7.3 | 7.3 | 7.3 | pKi | 1 |
| Homo sapiens | Ribosomal protein S6 kinase 1 | 5.7 | 5.7 | 5.7 | pKi | 1 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 3 | 5.7 | 5.7 | 5.7 | pKi | 2 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 4 | 5.5 | 5.5 | 5.5 | pIC50 | 2 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 5 | 5.6 | 5.6 | 5.6 | pIC50 | 2 |
| Homo sapiens | Ribosomal protein S6 kinase alpha 5 | 6 | 6 | 6 | pKi | 2 |
| Homo sapiens | Serine/threonine-protein kinase 17A | 7.2 | 7.2 | 7.2 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase 2 | 5.2 | 5.2 | 5.2 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase AKT | 5.3 | 5.3 | 5.3 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase Chk2 | 6 | 6 | 6 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase D2 | 6.2 | 6.2 | 6.2 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase MRCK-A | 5.3 | 5.3 | 5.3 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase Nek4 | 5.9 | 5.9 | 5.9 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase PIM3 | 5.8 | 5.8 | 5.8 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase PLK1 | 6 | 6 | 6 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase PLK1 | 5.5 | 5.5 | 5.5 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase PLK3 | 6.3 | 6.3 | 6.3 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase PLK4 | 6.1 | 6.1 | 6.1 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase PRKX | 6.2 | 6.2 | 6.2 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase Sgk2 | 5.3 | 5.3 | 5.3 | pKi | 1 |
| Homo sapiens | Serine/threonine-protein kinase TAO1 | 5.6 | 5.6 | 5.6 | pKi | 1 |
| Homo sapiens | Tyrosine-protein kinase JAK3 | 5.6 | 5.6 | 5.6 | pKi | 2 |
Kinase-ligand interaction pattern
• 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 D | 2 K | 3 I | 4 G | 5 E | 6 G | 7 T | 8 F | 9 S | 10 S | 11 V | 12 Y | 13 L | 14 I | 15 A | 16 L | 17 K | 18 H | 19 L | 20 R |
| • | • | •• | |||||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 I | 22 A | 23 A | 24 E | 25 L | 26 Q | 27 C | 28 L | 29 T | 30 V | 31 A | 32 G | 33 D | 34 N | 35 V | 36 M | 37 G | 38 V | 39 K | 40 Y |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 C | 42 V | 43 I | 44 A | 45 M | 46 P | 47 Y | 48 L | 49 E | 50 _ | 51 H | 52 E | 53 S | 54 F | 55 L | 56 D | 57 _ | 58 _ | 59 I | 60 R |
| • | •• | • | •• | ||||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 I | 62 H | 63 Q | 64 F | 65 G | 66 I | 67 V | 68 H | 69 R | 70 D | 71 V | 72 K | 73 P | 74 S | 75 N | 76 F | 77 L | 78 Y | 79 L | 80 V |
| • | |||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D | 82 F | 83 G | 84 L | 85 A | |||||||||||||||
Interaction pattern search
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