KLIFS - the structural kinase database

2ITO - chain A | Epidermal growth factor receptor

Structure information


PDB:	2ITO
PubMed:	17349580
Release date:	2007-04-03
Resolution:	3.25 Å

Kinase:	EGFR
Family:	EGFR
Group:	TK
Species:	HUMAN

Quality Score:	8
Missing Residues:	0
Missing Atoms:	0

DFG conformation:	in
αC-helix conformation:	in
Salt bridge K^III.17 and E^αC.24:	Yes (3.2Å)


ASP rotation (xDFG.81) :	15°
PHE rotation (xDFG.82) :	14°
Activation loop position:	-3Å
αC-helix position:	16.9Å

G-rich loop angle:	63.3°
G-rich loop distance:	19.8Å
G-rich loop rotation:	23.7°

2D & 3D views

Binding pocket waters

No waters were found in the defined clusters

Binding pocket sequence

Uniprot	KVLGSGAFGTVYKVAIKELEILDEAYVMASVDPHVCRLLGIQLITQLMPFGCLLDYVREYLEDRRLVHRDLAARNVLVITDFGLA
Structure:	KVLSSGAFGTVYKVAIKELEILDEAYVMASVDPHVCRLLGIQLITQLMPFGCLLDYVREYLEDRRLVHRDLAARNVLVITDFGLA

Modified residues

No modified residues identified.

Orthosteric ligand

Ligand HET-code: IRE
Ligand Name: Gefitinib

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LABELS
KLIFS residue #
Amino Acid
None
COLORS
Interaction types
KLIFS (all res.)
KLIFS (interacting res.)
None
OTHER
Show/hide non-interacting res.
En/disable resizing interacting res.

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

g.l

III

αC

1 K
716

2 V
717

3 L
718

4 S
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

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

■

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

c.l

VII

VIII

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

Search KLIFS for kinase-ligand complexes with similar interaction patterns:

Binding affinities

ChEMBL ID:CHEMBL939
Bioaffinities: 481 records for 87 kinase(s)

Species	Kinase (ChEMBL naming)	Median	Min	Max	Type	Records
Homo sapiens	BR serine/threonine-protein kinase 1	5.5	5.5	5.5	pKi	2
Homo sapiens	CaM kinase II delta	5.6	5.6	5.6	pKi	2
Homo sapiens	CaM kinase II gamma	5.5	5.5	5.5	pKi	2
Homo sapiens	Casein kinase I delta	5.5	5.5	5.5	pKd	1
Homo sapiens	Casein kinase I delta	5.1	5.1	5.1	pKi	2
Homo sapiens	Casein kinase I epsilon	6.4	5.7	6.4	pKd	3
Homo sapiens	Citron Rho-interacting kinase	5.9	5.9	5.9	pKd	2
Homo sapiens	c-Jun N-terminal kinase 2	5.8	5.8	5.9	pKd	2
Homo sapiens	c-Jun N-terminal kinase 2	5.6	5.6	5.6	pKi	2
Homo sapiens	c-Jun N-terminal kinase 3	5.5	5.5	5.6	pKd	3
Homo sapiens	c-Jun N-terminal kinase 3	6.1	6.1	6.1	pKi	2
Homo sapiens	Cyclin-dependent kinase 7	6.2	6.2	6.2	pKd	1
Homo sapiens	Death-associated protein kinase 3	5.2	5.2	5.2	pKd	2
Homo sapiens	Dual specificity mitogen-activated protein kinase kinase 5	6.2	6.2	6.2	pKd	1
Homo sapiens	Ephrin type-A receptor 1	5.4	5.4	5.4	pKd	2
Homo sapiens	Ephrin type-A receptor 3	5.3	5.3	5.3	pKd	1
Homo sapiens	Ephrin type-A receptor 5	5.8	5.8	5.8	pKd	1
Homo sapiens	Ephrin type-A receptor 6	6.2	5.9	6.2	pKd	3
Homo sapiens	Ephrin type-A receptor 8	5.8	5.8	5.8	pKd	2
Homo sapiens	Ephrin type-B receptor 1	5.1	5.1	5.9	pKd	2
Homo sapiens	Ephrin type-B receptor 4	6	6	6	pIC50	1
Homo sapiens	Ephrin type-B receptor 4	5.6	5.6	5.6	pKd	1
Homo sapiens	Ephrin type-B receptor 6	5.5	5.5	5.5	pKd	1
Homo sapiens	Epidermal growth factor receptor erbB1	5	5	5.7	pEC50	2
Homo sapiens	Epidermal growth factor receptor erbB1	7.6	4.6	10	pIC50	193
Homo sapiens	Epidermal growth factor receptor erbB1	9	6.3	9.3	pKd	33
Homo sapiens	Epidermal growth factor receptor erbB1	9.4	9.4	9.4	pKi	1
Homo sapiens	Hepatocyte growth factor receptor	5.4	5.4	5.5	pKd	2
Homo sapiens	Homeodomain-interacting protein kinase 4	6.5	6.5	6.5	pKd	1
Homo sapiens	Homeodomain-interacting protein kinase 4	5.9	5.9	5.9	pKi	2
Homo sapiens	Interleukin-1 receptor-associated kinase 1	7.2	7.2	7.2	pKd	1
Homo sapiens	Interleukin-1 receptor-associated kinase 1	6.5	6.5	6.5	pKi	2
Homo sapiens	Interleukin-1 receptor-associated kinase 3	5.8	5.8	5.8	pKd	2
Homo sapiens	Interleukin-1 receptor-associated kinase 4	6.3	6.3	6.3	pKd	1
Homo sapiens	Interleukin-1 receptor-associated kinase 4	6	6	6	pKi	2
Homo sapiens	Leukocyte tyrosine kinase receptor	5.3	5.3	5.3	pKd	1
Homo sapiens	LIM domain kinase 1	5.4	5.4	5.4	pKi	2
Homo sapiens	MAP kinase-interacting serine/threonine-protein kinase MNK1	6.5	6.5	6.5	pKd	2
Homo sapiens	MAP kinase p38 alpha	6.3	6.3	6.3	pKi	2
Homo sapiens	MAP kinase signal-integrating kinase 2	5.9	5.9	6.4	pKd	3
Homo sapiens	MAP kinase signal-integrating kinase 2	6.4	6.4	6.4	pKi	2
Homo sapiens	Misshapen-like kinase 1	4.8	4.8	4.8	pIC50	1
Homo sapiens	Misshapen-like kinase 1	5.8	5.8	5.8	pKd	1
Homo sapiens	Misshapen-like kinase 1	5.3	5.3	5.3	pKi	2
Homo sapiens	Mitogen-activated protein kinase 4	5.5	5.5	5.5	pKd	2
Homo sapiens	Mitogen-activated protein kinase 6	5.8	5.8	5.8	pKd	2
Homo sapiens	Mitogen-activated protein kinase kinase kinase 2	5.5	5.5	5.5	pKd	1
Homo sapiens	Mitogen-activated protein kinase kinase kinase 3	5.7	5.7	5.7	pKd	1
Homo sapiens	Mitogen-activated protein kinase kinase kinase kinase 4	6	6	6	pKi	2
Homo sapiens	Mitogen-activated protein kinase kinase kinase kinase 5	5.8	5.8	5.8	pKi	2
Homo sapiens	myosin light chain kinase 2	5.7	5.7	5.7	pKd	2
Homo sapiens	Myotonin-protein kinase	5.2	5.2	5.2	pKd	2
Homo sapiens	NUAK family SNF1-like kinase 2	5.3	5.3	5.3	pKd	1
Homo sapiens	Phosphatidylinositol-5-phosphate 4-kinase type-2 gamma	5.1	5.1	5.1	pKd	1
Homo sapiens	Phosphorylase kinase gamma subunit 1	5.4	5.4	5.4	pKd	2
Homo sapiens	Phosphorylase kinase gamma subunit 2	5.2	5.2	5.6	pKd	2
Homo sapiens	Phosphorylase kinase gamma subunit 2	5.5	5.5	5.5	pKi	2
Homo sapiens	Protein kinase C mu	5.5	5.5	5.5	pKd	1
Homo sapiens	Protein kinase C nu	5.9	5.9	5.9	pKi	2
Homo sapiens	Receptor-interacting serine/threonine-protein kinase 3	5.6	5.6	5.6	pKd	1
Homo sapiens	Receptor protein-tyrosine kinase erbB-2	6.5	5	7.6	pIC50	20
Homo sapiens	Receptor protein-tyrosine kinase erbB-2	5.5	5.5	6	pKd	3
Homo sapiens	Receptor protein-tyrosine kinase erbB-2	7.6	7.6	7.6	pKi	2
Homo sapiens	Receptor protein-tyrosine kinase erbB-4	6.3	6.3	6.3	pIC50	1
Homo sapiens	Receptor protein-tyrosine kinase erbB-4	6.4	6.4	6.4	pKd	1
Homo sapiens	Receptor protein-tyrosine kinase erbB-4	6.8	6.8	6.8	pKi	2
Homo sapiens	Receptor tyrosine-protein kinase erbB-3	6.1	6.1	6.1	pKd	1
Homo sapiens	Ribosomal protein S6 kinase alpha 4	5.9	5.9	5.9	pKd	2
Homo sapiens	Serine/threonine-protein kinase 10	6.1	5.3	6.3	pKd	4
Homo sapiens	Serine/threonine-protein kinase 17A	5.7	5.5	5.7	pKd	3
Homo sapiens	Serine/threonine-protein kinase 17B	5.4	5.2	5.4	pKd	3
Homo sapiens	Serine/threonine-protein kinase 2	6	6	6	pKd	3
Homo sapiens	Serine/threonine-protein kinase 2	6.4	6.4	6.4	pKi	2
Homo sapiens	Serine/threonine-protein kinase 36	5.2	5.2	5.2	pKd	1
Homo sapiens	Serine/threonine-protein kinase B-raf	4.5	4.5	5.7	pIC50	2
Homo sapiens	Serine/threonine-protein kinase Chk2	6.1	6.1	6.1	pKd	1
Homo sapiens	Serine/threonine-protein kinase Chk2	6.2	6.2	6.2	pKi	2
Homo sapiens	Serine/threonine-protein kinase D2	5.6	5.6	5.6	pKi	2
Homo sapiens	Serine/threonine-protein kinase DCLK3	5.5	5.5	5.5	pKd	1
Homo sapiens	Serine/threonine-protein kinase GAK	6.4	6.4	6.4	pIC50	1
Homo sapiens	Serine/threonine-protein kinase GAK	7.9	6	8.2	pKd	9
Homo sapiens	Serine/threonine protein kinase NLK	5.4	5.4	5.4	pKd	1
Homo sapiens	Serine/threonine-protein kinase PIM1	5.7	5.7	5.7	pKi	2
Homo sapiens	Serine/threonine-protein kinase PIM3	5.2	5.2	5.2	pKd	2
Homo sapiens	Serine/threonine-protein kinase PIM3	5.9	5.9	5.9	pKi	2
Homo sapiens	Serine/threonine-protein kinase RIPK2	8.4	8.4	8.4	pIC50	1
Homo sapiens	Serine/threonine-protein kinase RIPK2	6.1	6	6.3	pKd	4
Homo sapiens	Serine/threonine-protein kinase SBK1	6.3	6.3	6.3	pKd	1
Homo sapiens	Serine/threonine-protein kinase SIK2	5.7	5.7	5.7	pKd	2
Homo sapiens	Serine/threonine-protein kinase SIK2	6.5	6.5	6.5	pKi	2
Homo sapiens	SPS1/STE20-related protein kinase YSK4	6.6	6.6	6.6	pKd	1
Homo sapiens	Stem cell growth factor receptor	5.4	5.3	5.8	pKd	5
Homo sapiens	TRAF2- and NCK-interacting kinase	5.2	5.2	5.2	pKd	1
Homo sapiens	Tyrosine kinase non-receptor protein 2	5.6	5.6	5.6	pIC50	1
Homo sapiens	Tyrosine-protein kinase ABL	5.9	5.9	5.9	pIC50	1
Homo sapiens	Tyrosine-protein kinase ABL	6.2	5.3	6.6	pKd	12
Homo sapiens	Tyrosine-protein kinase ABL2	5.8	5.8	5.8	pKd	1
Homo sapiens	Tyrosine-protein kinase BLK	5.9	5.9	5.9	pKd	2
Homo sapiens	Tyrosine-protein kinase BLK	6	6	6	pKi	2
Homo sapiens	Tyrosine-protein kinase BRK	6	6	6	pIC50	1
Homo sapiens	Tyrosine-protein kinase FGR	5.6	5.6	5.6	pKd	1
Homo sapiens	Tyrosine-protein kinase FRK	5.7	5.7	5.7	pKd	2
Homo sapiens	Tyrosine-protein kinase FRK	6.6	6.6	6.6	pKi	2
Homo sapiens	Tyrosine-protein kinase HCK	7	7	7	pIC50	1
Homo sapiens	Tyrosine-protein kinase HCK	5.4	5.4	5.4	pKd	2
Homo sapiens	Tyrosine-protein kinase HCK	5.6	5.6	5.6	pKi	2
Homo sapiens	Tyrosine-protein kinase LCK	6.2	6	6.2	pKd	3
Homo sapiens	Tyrosine-protein kinase LCK	6.4	6.4	6.4	pKi	2
Homo sapiens	Tyrosine-protein kinase Lyn	6	6	6	pKd	2
Homo sapiens	Tyrosine-protein kinase Lyn	6.8	6.8	6.8	pKi	2
Homo sapiens	Tyrosine-protein kinase receptor FLT3	5.5	5.3	6	pKd	10
Homo sapiens	Tyrosine-protein kinase receptor RET	5.8	5.8	5.8	pIC50	1
Homo sapiens	Tyrosine-protein kinase receptor UFO	5.8	5.8	5.8	pKd	1
Homo sapiens	Tyrosine-protein kinase receptor UFO	5.8	5.8	5.8	pKi	2
Homo sapiens	Tyrosine-protein kinase SRC	6	6	6	pIC50	1
Homo sapiens	Tyrosine-protein kinase SRC	5.4	5.3	5.4	pKd	3
Homo sapiens	Tyrosine-protein kinase TXK	5.2	5.2	5.2	pKd	2
Mus musculus	ULK3 kinase	5.9	5.9	5.9	pKd	1
Homo sapiens	Vascular endothelial growth factor receptor 2	4.8	4.8	7.3	pIC50	4
Homo sapiens	Vascular endothelial growth factor receptor 3	5.2	5.2	5.2	pKi	2