PDB-code
| Kinase structure | |
| Kinase: | ERN1 (IRE1) |
| Family: | IRE |
| Group: | Other |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2020 |
| PDB: | 6HV0 |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2019-02-27 |
| PubMed: | 30779566 |
| Chain: | A |
| Orthosteric ligand: | GUK |
 | |
| Structural information | |
| DFG conformation: | out |
| αC-helix conformation: | na |
| G-rich loop angle (distance): | 74.4° (22.2Å) |
| G-rich loop rotation: | 82.6° |
| Quality Score: | 3.2 |
| Resolution: | 2.73 Å |
| Missing Residues: | 11 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | |||
| front gate back | BP-I-A BP-I-B | |||
| Pocket alignment | |
| Uniprot sequence: | DVLGHGAEGTIVYVAVKRIFADREVQLLRESDPNVIRYFCTYIAIELCAA-TLQEYVEQHLHSLNIVHRDLKPHNILIISDFGLC |
| Sequence structure: | DVLGHGAEGTIVYVAVKRI___________SDPNVIRYFCTYIAIELCAA_TLQEYVEQHLHSLNIVHRDLKPHNILIISDFGLC |
| Ligand affinity | |
| Ligand not found in ChEMBL. | |
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 575 | 2 V 576 | 3 L 577 | 4 G 578 | 5 H 579 | 6 G 580 | 7 A 581 | 8 E 582 | 9 G 583 | 10 T 584 | 11 I 585 | 12 V 586 | 13 Y 587 | 14 V 596 | 15 A 597 | 16 V 598 | 17 K 599 | 18 R 600 | 19 I 601 | 20 _ _ |
| • | • | • | • | • | |||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 _ _ | 22 _ _ | 23 _ _ | 24 _ _ | 25 _ _ | 26 _ _ | 27 _ _ | 28 _ _ | 29 _ _ | 30 _ _ | 31 S 619 | 32 D 620 | 33 P 623 | 34 N 624 | 35 V 625 | 36 I 626 | 37 R 627 | 38 Y 628 | 39 F 629 | 40 C 630 |
| • | |||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 T 631 | 42 Y 639 | 43 I 640 | 44 A 641 | 45 I 642 | 46 E 643 | 47 L 644 | 48 C 645 | 49 A 646 | 50 A 647 | 51 _ _ | 52 T 648 | 53 L 649 | 54 Q 650 | 55 E 651 | 56 Y 652 | 57 V 653 | 58 E 654 | 59 Q 655 | 60 H 678 |
| • | • | • | ••• | • | |||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 679 | 62 H 680 | 63 S 681 | 64 L 682 | 65 N 683 | 66 I 684 | 67 V 685 | 68 H 686 | 69 R 687 | 70 D 688 | 71 L 689 | 72 K 690 | 73 P 691 | 74 H 692 | 75 N 693 | 76 I 694 | 77 L 695 | 78 I 696 | 79 I 709 | 80 S 710 |
| • | |||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 711 | 82 F 712 | 83 G 713 | 84 L 714 | 85 C 715 | |||||||||||||||
| •• | • | ||||||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
