3POZ - chain A | Epidermal growth factor receptor
Structure information
PDB:3POZ
PubMed:21454582
Release date:2011-03-30
Resolution:1.5 Å
 
Kinase:EGFR
Family:EGFR
Group:TK
Species:HUMAN
 
Quality Score:8
Missing Residues:0
Missing Atoms:0
DFG conformation:in
αC-helix conformation:out
Salt bridge KIII.17 and EαC.24:No (14.6Å)
 
 
ASP rotation (xDFG.81) :346°
PHE rotation (xDFG.82) :328°
Activation loop position:-4.8Å
αC-helix position:21Å
 
G-rich loop angle:53.4°
G-rich loop distance:16.8Å
G-rich loop rotation:31.1°
2D & 3D views

The orthosteric binding pocket
Binding pocket waters
The following waters were found in the defined clusters:
I3
H-bond ligand
H-bond protein
I6
H-bond ligand
Binding pocket sequence
UniprotKVLGSGAFGTVYKVAIKELEILDEAYVMASVDPHVCRLLGIQLITQLMPFGCLLDYVREYLEDRRLVHRDLAARNVLVITDFGLA
Structure:KVLGSGAFGTVYKVAIKELEILDEAYVMASVDPHVCRLLGIQLITQLMPFGCLLDYVREYLEDRRLVHRDLAARNVLVITDFGLA


Modified residues
No modified residues identified.
Orthosteric ligand
2D structure of the orthosteric ligand
Ligand HET-code: 03P
Ligand Name: N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide

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  • KLIFS residue #
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  • COLORS
  • Interaction types
  • KLIFS (all res.)
  • KLIFS (interacting res.)
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This ligand targets the following (sub)pockets:
Main pockets
Front

Gate

Back

Subpockets
FP-I

FP-II

BP-I-A

BP-I-B

BP-II-in

BP-II-A-in

BP-II-B-in

BP-II-out

BP-II-B

BP-III

BP-IV

BP-V

Kinase-ligand interactions
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
716
2 V
717
3 L
718
4 G
719
5 S
720
6 G
721
7 A
722
8 F
723
9 G
724
10 T
725
11 V
726
12 Y
727
13 K
728
14 V
742
15 A
743
16 I
744
17 K
745
18 E
746
19 L
747
20 E
758
αC b.l IV
21 I
759
22 L
760
23 D
761
24 E
762
25 A
763
26 Y
764
27 V
765
28 M
766
29 A
767
30 S
768
31 V
769
32 D
770
33 P
772
34 H
773
35 V
774
36 C
775
37 R
776
38 L
777
39 L
778
40 G
779
IV V GK hinge linker αD αE
41 I
780
42 Q
787
43 L
788
44 I
789
45 T
790
46 Q
791
47 L
792
48 M
793
49 P
794
50 F
795
51 G
796
52 C
797
53 L
798
54 L
799
55 D
800
56 Y
801
57 V
802
58 R
803
59 E
804
60 Y
827
αE VI c.l VII VIII x
61 L
828
62 E
829
63 D
830
64 R
831
65 R
832
66 L
833
67 V
834
68 H
835
69 R
836
70 D
837
71 L
838
72 A
839
73 A
840
74 R
841
75 N
842
76 V
843
77 L
844
78 V
845
79 I
853
80 T
854
DFG a.l
81 D
855
82 F
856
83 G
857
84 L
858
85 A
859

Interaction pattern search
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Binding affinities
ChEMBL ID:CHEMBL1614725
Bioaffinities: 19 records for 13 kinase(s)

Species Kinase (ChEMBL naming) Median Min Max Type Records
Homo sapiensBone morphogenetic protein receptor type-1B5.85.85.8pKd1
Homo sapiensDual specificity mitogen-activated protein kinase kinase 1666pIC501
Homo sapiensDual specificity mitogen-activated protein kinase kinase 55.25.25.2pIC501
Homo sapiensEphrin type-B receptor 65.75.75.7pKd1
Homo sapiensEpidermal growth factor receptor erbB17.65.19pIC504
Homo sapiensEpidermal growth factor receptor erbB16.26.26.2pKd1
Homo sapiensHepatocyte growth factor receptor5.45.45.4pIC501
Homo sapiensReceptor protein-tyrosine kinase erbB-27.87.88.5pIC503
Homo sapiensReceptor protein-tyrosine kinase erbB-46.66.66.6pIC501
Homo sapiensSerine/threonine-protein kinase Aurora-B5.85.85.8pIC501
Homo sapiensSerine/threonine protein kinase NLK6.16.16.1pKd1
Homo sapiensTyrosine-protein kinase CSK5.35.35.3pIC501
Homo sapiensTyrosine-protein kinase LCK5.65.65.6pIC501
Homo sapiensTyrosine-protein kinase Lyn5.35.35.3pIC501