KLIFS - the structural kinase database

Structure information


PDB:	2GS7
PubMed:	16777603
Release date:	2006-06-20
Resolution:	2.6 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 K^III.17 and E^αC.24:	No (13.1Å)


ASP rotation (xDFG.81) :	341°
PHE rotation (xDFG.82) :	245°
Activation loop position:	-4.7Å
αC-helix position:	21.3Å

G-rich loop angle:	52.6°
G-rich loop distance:	16Å
G-rich loop rotation:	42°

Other models from this PDB:

2D & 3D views

Binding pocket waters

The following waters were found in the defined clusters:

I4

No H-bonds

I6

H-bond ligand

H-bond protein

Binding pocket sequence

Uniprot	KVLGSGAFGTVYKVAIKELEILDEAYVMASVDPHVCRLLGIQLITQLMPFGCLLDYVREYLEDRRLVHRDLAARNVLVITDFGLA
Structure:	KVLGSGAFGTVYKVAIKELEILDEAYVMASVDPHVCRLLGIQLITQLMPFGCLLDYVREYLEDRRLVHRDLAARNVLVITDFGLA

Modified residues

No modified residues identified.

Orthosteric ligand

Ligand HET-code: ANP
Ligand Name: PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER

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LABELS
KLIFS residue #
Amino Acid
None
COLORS
Interaction types
KLIFS (all res.)
KLIFS (interacting res.)
None
OTHER
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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
692

2 V
693

3 L
694

4 G
695

5 S
696

6 G
697

7 A
698

8 F
699

9 G
700

10 T
701

11 V
702

12 Y
703

13 K
704

14 V
718

15 A
719

16 I
720

17 K
721

18 E
722

19 L
723

20 E
734

■

▲

αC

b.l

IV

21 I
735

22 L
736

23 D
737

24 E
738

25 A
739

26 Y
740

27 V
741

28 M
742

29 A
743

30 S
744

31 V
745

32 D
746

33 P
748

34 H
749

35 V
750

36 C
751

37 R
752

38 L
753

39 L
754

40 G
755

IV

V

GK

hinge

linker

αD

αE

41 I
756

42 Q
763

43 L
764

44 I
765

45 T
766

46 Q
767

47 L
768

48 M
769

49 P
770

50 F
771

51 G
772

52 C
773

53 L
774

54 L
775

55 D
776

56 Y
777

57 V
778

58 R
779

59 E
780

60 Y
803

▲

■

■▲

αE

VI

c.l

VII

VIII

x

61 L
804

62 E
805

63 D
806

64 R
807

65 R
808

66 L
809

67 V
810

68 H
811

69 R
812

70 D
813

71 L
814

72 A
815

73 A
816

74 R
817

75 N
818

76 V
819

77 L
820

78 V
821

79 I
829

80 T
830

■

DFG

a.l

81 D
831

82 F
832

83 G
833

84 L
834

85 A
835

Interaction pattern search

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

Binding affinities

ChEMBL ID:CHEMBL1230989

Bioaffinities: No (p)K_i/(p)IC₅₀/(p)EC₅₀ values for kinases found (with a ChEMBL confidence ≥ 8).

2GS7 - chain A | Epidermal growth factor receptor