PDB-code
| Kinase structure | |
| Kinase: | ERBB2 (ErbB2) |
| Family: | EGFR |
| Group: | TK |
| Species: | HUMAN |
| IUPHAR/BPS ID: | 2019 |
| PDB: | 3RCD |
| sc-PDB: | |
| KIDFamMap: | Search |
| Release date: | 2011-11-23 |
| PubMed: | 22003817 |
| Chain: | C |
| Orthosteric ligand: | 03P |
 | |
| More entries for 3RCD | |||
| 3RCD | Chain: | A | |
| 3RCD | Chain: | B | |
| 3RCD | Chain: | D | |
| Structural information | |
| DFG conformation: | in |
| αC-helix conformation: | out |
| G-rich loop angle (distance): | 51.1° (16Å) |
| G-rich loop rotation: | 35.4° |
| Quality Score: | 7.6 |
| Resolution: | 3.21 Å |
| Missing Residues: | 1 |
| Missing Atoms: | 0 |
| Ligand binding mode | ||||
| Pockets | Subpockets | Waters | ||
| front gate back | BP-I-A BP-I-B BP-II-in BP-II-A-in | Cluster I1 | Ligand No | Protein Yes |
| Pocket alignment | |
| Uniprot sequence: | KVLGSGAFGTVYKVAIKVLEILDEAYVMAGVGPYVSRLLGIQLVTQLMPYGCLLDHVREYLEDVRLVHRDLAARNVLVITDFGLA |
| Sequence structure: | KVLGSGAFGTVYKVAIKVLEILDEAYVMAGVGPYVSRLLGIQLVTQLMPYGCLLDHVREYLEDVRLVHRDLAARNVLVITDFGL_ |
| Ligand affinity | |
| ChEMBL ID: | CHEMBL1614725 |
| Bioaffinities: | 14 records for 10 kinases |
| Species | Kinase (ChEMBL naming) | Median | Min | Max | Type | Records |
|---|---|---|---|---|---|---|
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 1 | 6 | 6 | 6 | pIC50 | 1 |
| Homo sapiens | Dual specificity mitogen-activated protein kinase kinase 5 | 5.2 | 5.2 | 5.2 | pIC50 | 1 |
| Homo sapiens | Epidermal growth factor receptor erbB1 | 8.4 | 7.6 | 9 | pIC50 | 3 |
| Homo sapiens | Hepatocyte growth factor receptor | 5.4 | 5.4 | 5.4 | pIC50 | 1 |
| Homo sapiens | Receptor protein-tyrosine kinase erbB-2 | 7.8 | 7.8 | 8.5 | pIC50 | 3 |
| Homo sapiens | Receptor protein-tyrosine kinase erbB-4 | 6.6 | 6.6 | 6.6 | pIC50 | 1 |
| Homo sapiens | Serine/threonine-protein kinase Aurora-B | 5.8 | 5.8 | 5.8 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase CSK | 5.3 | 5.3 | 5.3 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase LCK | 5.6 | 5.6 | 5.6 | pIC50 | 1 |
| Homo sapiens | Tyrosine-protein kinase Lyn | 5.3 | 5.3 | 5.3 | 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 K 724 | 2 V 725 | 3 L 726 | 4 G 727 | 5 S 728 | 6 G 729 | 7 A 730 | 8 F 731 | 9 G 732 | 10 T 733 | 11 V 734 | 12 Y 735 | 13 K 736 | 14 V 750 | 15 A 751 | 16 I 752 | 17 K 753 | 18 V 754 | 19 L 755 | 20 E 766 |
| • | • | • | • | • | • | ||||||||||||||
| αC | b.l | IV | |||||||||||||||||
| 21 I 767 | 22 L 768 | 23 D 769 | 24 E 770 | 25 A 771 | 26 Y 772 | 27 V 773 | 28 M 774 | 29 A 775 | 30 G 776 | 31 V 777 | 32 G 778 | 33 P 780 | 34 Y 781 | 35 V 782 | 36 S 783 | 37 R 784 | 38 L 785 | 39 L 786 | 40 G 787 |
| • | • | • | |||||||||||||||||
| IV | V | GK | hinge | linker | αD | αE | |||||||||||||
| 41 I 788 | 42 Q 795 | 43 L 796 | 44 V 797 | 45 T 798 | 46 Q 799 | 47 L 800 | 48 M 801 | 49 P 802 | 50 Y 803 | 51 G 804 | 52 C 805 | 53 L 806 | 54 L 807 | 55 D 808 | 56 H 809 | 57 V 810 | 58 R 811 | 59 E 812 | 60 Y 835 |
| • | • | • | •• | • | |||||||||||||||
| αE | VI | c.l | VII | VIII | x | ||||||||||||||
| 61 L 836 | 62 E 837 | 63 D 838 | 64 V 839 | 65 R 840 | 66 L 841 | 67 V 842 | 68 H 843 | 69 R 844 | 70 D 845 | 71 L 846 | 72 A 847 | 73 A 848 | 74 R 849 | 75 N 850 | 76 V 851 | 77 L 852 | 78 V 853 | 79 I 861 | 80 T 862 |
| • | • | ||||||||||||||||||
| DFG | a.l | ||||||||||||||||||
| 81 D 863 | 82 F 864 | 83 G 865 | 84 L 866 | 85 _ _ | |||||||||||||||
| • | • | ||||||||||||||||||
Interaction pattern search
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