PDB-code
| More entries for 3CS9 | |||||
| 3CS9 | Alternative model: | A | Chain: | B | |
| 3CS9 | Alternative model: | A | Chain: | C | |
| 3CS9 | Alternative model: | A | Chain: | D | |
| 3CS9 | Alternative model: | B | Chain: | A | |
| 3CS9 | Alternative model: | B | Chain: | B | |
| 3CS9 | Alternative model: | B | Chain: | C | |
| 3CS9 | Alternative model: | B | Chain: | D | |
| Structural information | |
| DFG conformation: | out |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 63.4° (18.7Å) |
| G-rich loop rotation: | 15.3° |
| Quality Score: | 7.6 |
| Resolution: | 2.21 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate back | BP-I-A BP-I-B BP-II-out BP-III BP-V | Cluster I1 I4 O1 | Ligand No No Yes | Protein Yes Yes No |
| Pocket alignment | |
| Uniprot sequence: | HKLGGGQYGEVYEVAVKTLEFLKEAAVMKEIKPNLVQLLGVYIITEFMTYGNLLDYLREYLEKKNFIHRDLAARNCLVVADFGLS |
| Sequence structure: | HKLGGGQYGEVYEVAVKTLEFLKEAAVMKEIKPNLVQLLGVYIITEFMTYGNLLDYLREYLEKKNFIHRDLAARNCLVVADFGLS |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL255863 |
| Bioaffinities: | 113 records for 53 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Plasmodium falciparum (isolate 3D7) | Calcium-dependent protein kinase 1 | 6.1 | 6.1 | 6.1 | pKd | 1 |
| Homo sapiens | c-Jun N-terminal kinase 1 | 6.4 | 6.4 | 6.4 | pKd | 1 |
| Homo sapiens | c-Jun N-terminal kinase 2 | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | c-Jun N-terminal kinase 3 | 5.7 | 5.7 | 5.7 | pKd | 1 |
| Homo sapiens | Discoidin domain-containing receptor 2 | 7.8 | 7 | 8.7 | pIC50 | 5 |
| Homo sapiens | Discoidin domain-containing receptor 2 | 7.5 | 7.1 | 8.2 | pKd | 4 |
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 5 | 6.7 | 6.7 | 6.7 | pKd | 1 |
| Homo sapiens | Dual specificity protein kinase CLK4 | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | Dual specificty protein kinase CLK1 | 5.7 | 5.7 | 5.7 | pKd | 2 |
| Homo sapiens | Ephrin type-A receptor 1 | 6.2 | 6.2 | 6.2 | pKd | 1 |
| Homo sapiens | Ephrin type-A receptor 2 | 6.6 | 6.6 | 6.6 | pKd | 1 |
| Homo sapiens | Ephrin type-A receptor 3 | 7 | 7 | 7 | pKd | 1 |
| Homo sapiens | Ephrin type-A receptor 4 | 6.5 | 6.5 | 6.5 | pKd | 1 |
| Homo sapiens | Ephrin type-A receptor 5 | 5.7 | 5.7 | 5.7 | pKd | 1 |
| Homo sapiens | Ephrin type-A receptor 6 | 6.2 | 6.2 | 6.2 | pKd | 1 |
| Homo sapiens | Ephrin type-A receptor 8 | 7.4 | 7.4 | 7.4 | pKd | 1 |
| Homo sapiens | Ephrin type-B receptor 1 | 5.9 | 5.9 | 5.9 | pKd | 1 |
| Homo sapiens | Ephrin type-B receptor 2 | 6.2 | 6.2 | 6.2 | pKd | 1 |
| Homo sapiens | Ephrin type-B receptor 3 | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | Ephrin type-B receptor 4 | 6.1 | 6.1 | 6.1 | pKd | 1 |
| Homo sapiens | Epithelial discoidin domain-containing receptor 1 | 7.5 | 7.4 | 8.4 | pIC50 | 3 |
| Homo sapiens | Epithelial discoidin domain-containing receptor 1 | 9 | 9 | 9 | pKd | 1 |
| Homo sapiens | Macrophage colony stimulating factor receptor | 6.2 | 6.2 | 6.2 | pIC50 | 1 |
| Homo sapiens | Macrophage colony stimulating factor receptor | 7.4 | 7.4 | 7.4 | pKd | 1 |
| Homo sapiens | MAP kinase p38 alpha | 6.3 | 6.3 | 6.3 | pKd | 2 |
| Homo sapiens | MAP kinase p38 beta | 7.4 | 7.4 | 7.4 | pKd | 1 |
| Homo sapiens | Mitogen-activated protein kinase kinase kinase kinase 1 | 6.1 | 6.1 | 6.1 | pKd | 1 |
| Homo sapiens | Mixed lineage kinase 7 | 8 | 8 | 8 | pKd | 1 |
| Homo sapiens | Neurotrophic tyrosine kinase receptor type 2 | 6.3 | 6.3 | 6.3 | pKd | 1 |
| Homo sapiens | NT-3 growth factor receptor | 6.2 | 6.2 | 6.2 | pKd | 1 |
| Homo sapiens | Platelet-derived growth factor receptor alpha | 7.2 | 7.2 | 7.2 | pIC50 | 1 |
| Homo sapiens | Platelet-derived growth factor receptor alpha | 6.8 | 6.8 | 7.1 | pKd | 2 |
| Homo sapiens | Platelet-derived growth factor receptor beta | 7.2 | 7.2 | 7.2 | pIC50 | 2 |
| Homo sapiens | Platelet-derived growth factor receptor beta | 7.1 | 7.1 | 7.8 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase 10 | 5.2 | 5.2 | 5.2 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase B-raf | 5.8 | 5.8 | 6.2 | pKd | 2 |
| Homo sapiens | Serine/threonine-protein kinase MRCK beta | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase RAF | 6 | 6 | 6 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase RAF | 5.4 | 5.4 | 5.4 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase TAO1 | 5.3 | 5.3 | 5.3 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase TAO3 | 5.8 | 5.8 | 5.8 | pKd | 1 |
| Homo sapiens | Serine/threonine-protein kinase TNNI3K | 6.4 | 6.4 | 6.4 | pKd | 1 |
| Homo sapiens | Stem cell growth factor receptor | 6.8 | 6.7 | 7.8 | pIC50 | 3 |
| Homo sapiens | Stem cell growth factor receptor | 7.3 | 6.1 | 7.8 | pKd | 9 |
| Homo sapiens | Tyrosine-protein kinase ABL | 7.5 | 6.2 | 7.9 | pIC50 | 10 |
| Homo sapiens | Tyrosine-protein kinase ABL | 7.9 | 6.2 | 8.4 | pKd | 15 |
| Homo sapiens | Tyrosine-protein kinase ABL2 | 7.6 | 7.6 | 7.6 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase BLK | 6.3 | 6.3 | 6.3 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase CSK | 5.6 | 5.6 | 5.6 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase FGR | 6.5 | 6.5 | 6.5 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase FRK | 7.1 | 7.1 | 7.1 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase FYN | 5.8 | 5.8 | 5.8 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase HCK | 6.4 | 6.4 | 6.4 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase LCK | 7 | 7 | 7 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase LCK | 7.3 | 7.3 | 7.3 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase Lyn | 5.9 | 5.9 | 5.9 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase Lyn | 7 | 7 | 7 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor FLT3 | 5 | 5 | 5 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor FLT3 | 4.4 | 4.4 | 4.4 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase receptor RET | 6 | 6 | 6.1 | pKd | 2 |
| Homo sapiens | Tyrosine-protein kinase receptor Tie-1 | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase SRC | 5.7 | 5.7 | 5.7 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase TIE-2 | 6 | 6 | 6 | pKd | 1 |
| Homo sapiens | Tyrosine-protein kinase YES | 6 | 6 | 6 | pKd | 1 |
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 H 246 | 2 K 247 | 3 L 248 | 4 G 249 | 5 G 250 | 6 G 251 | 7 Q 252 | 8 Y 253 | 9 G 254 | 10 E 255 | 11 V 256 | 12 Y 257 | 13 E 258 | 14 V 268 | 15 A 269 | 16 V 270 | 17 K 271 | 18 T 272 | 19 L 273 | 20 E 282 |
| • | •• | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 283 | 22 L 284 | 23 K 285 | 24 E 286 | 25 A 287 | 26 A 288 | 27 V 289 | 28 M 290 | 29 K 291 | 30 E 292 | 31 I 293 | 32 K 294 | 33 P 296 | 34 N 297 | 35 L 298 | 36 V 299 | 37 Q 300 | 38 L 301 | 39 L 302 | 40 G 303 |
| • | •• | • | • | • | • | • | |||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 304 | 42 Y 312 | 43 I 313 | 44 I 314 | 45 T 315 | 46 E 316 | 47 F 317 | 48 M 318 | 49 T 319 | 50 Y 320 | 51 G 321 | 52 N 322 | 53 L 323 | 54 L 324 | 55 D 325 | 56 Y 326 | 57 L 327 | 58 R 328 | 59 E 329 | 60 Y 353 |
| • | •• | •• | •• | • | |||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 354 | 62 E 355 | 63 K 356 | 64 K 357 | 65 N 358 | 66 F 359 | 67 I 360 | 68 H 361 | 69 R 362 | 70 D 363 | 71 L 364 | 72 A 365 | 73 A 366 | 74 R 367 | 75 N 368 | 76 C 369 | 77 L 370 | 78 V 371 | 79 V 379 | 80 A 380 |
| • | •• | • | • | • | • | ||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 381 | 82 F 382 | 83 G 383 | 84 L 384 | 85 S 385 | |||||||||||||||
| •• | •• | ||||||||||||||||||
Interaction pattern search
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