PDB-code
| Kinase structure | |
| Kinase: | EPHB4 (EphB4) |
| Family: | Eph |
| Group: | TK |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 1833 |
| PDB: | 4BB4 |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2013-02-27 |
| PubMed: | 23398453 |
| Chain: | A |
| (Alternate) Model: | A |
| Orthosteric ligand: | 32W |
 | |
| More entries for 4BB4 | |||||
| 4BB4 | Alternative model: | B | Chain: | A | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | in |
| G-rich loop angle (distance): | 60.8° (18.2Å) |
| G-rich loop rotation: | 81° |
| Quality Score: | 9.6 |
| Resolution: | 1.65 Å |
| Missing Residues: | 0 |
| Missing Atoms: | 4 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate | BP-I-B | Cluster I1 I3 I9 I10 | Ligand No No No No | Protein Yes No No Yes |
| Pocket alignment | |
| Uniprot sequence: | EVIGAGEFGEVCRVAIKTLEFLSEASIMGQFEPNIIRLEGVMILTEFMENGALDSFLRLYLAEMSYVHRDLAARNILVVSDFGLS |
| Sequence structure: | EVIGAGEFGEVCRVAIKTLEFLSEASIMGQFEPNIIRLEGVMILTEFMENGALDSFLRLYLAEMSYVHRDLAARNILVVSDFGLS |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL2335864 |
| Bioaffinities: | 6 records for 2 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Serine/threonine-protein kinase B-raf | 7.1 | 6.1 | 7.1 | pIC50 | 5 |
| Homo sapiens | Serine/threonine-protein kinase RAF | 5.2 | 5.2 | 5.2 | pIC50 | 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 E 619 | 2 V 620 | 3 I 621 | 4 G 622 | 5 A 623 | 6 G 624 | 7 E 625 | 8 F 626 | 9 G 627 | 10 E 628 | 11 V 629 | 12 C 630 | 13 R 631 | 14 V 644 | 15 A 645 | 16 I 646 | 17 K 647 | 18 T 648 | 19 L 649 | 20 E 660 |
| • | • | •• | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 F 661 | 22 L 662 | 23 S 663 | 24 E 664 | 25 A 665 | 26 S 666 | 27 I 667 | 28 M 668 | 29 G 669 | 30 Q 670 | 31 F 671 | 32 E 672 | 33 P 674 | 34 N 675 | 35 I 676 | 36 I 677 | 37 R 678 | 38 L 679 | 39 E 680 | 40 G 681 |
| • | • | ||||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 V 682 | 42 M 690 | 43 I 691 | 44 L 692 | 45 T 693 | 46 E 694 | 47 F 695 | 48 M 696 | 49 E 697 | 50 N 698 | 51 G 699 | 52 A 700 | 53 L 701 | 54 D 702 | 55 S 703 | 56 F 704 | 57 L 705 | 58 R 706 | 59 L 707 | 60 Y 730 |
| • | • | •• | ••• | • | • | • | |||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 731 | 62 A 732 | 63 E 733 | 64 M 734 | 65 S 735 | 66 Y 736 | 67 V 737 | 68 H 738 | 69 R 739 | 70 D 740 | 71 L 741 | 72 A 742 | 73 A 743 | 74 R 744 | 75 N 745 | 76 I 746 | 77 L 747 | 78 V 748 | 79 V 756 | 80 S 757 |
| • | |||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 758 | 82 F 759 | 83 G 760 | 84 L 761 | 85 S 762 | |||||||||||||||
Interaction pattern search
Search KLIFS for kinase-ligand complexes with similar interaction patterns:
