KLIFS - the structural kinase database

Structure information


PDB:	4CRS
PubMed:	-
Release date:	2014-03-12
Resolution:	2.75 Å

Kinase:	PKN2
Family:	PKN
Group:	AGC
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 (2.7Å)


ASP rotation (xDFG.81) :	345°
PHE rotation (xDFG.82) :	0°
Activation loop position:	-3.8Å
αC-helix position:	18.3Å

G-rich loop angle:	49.3°
G-rich loop distance:	15Å
G-rich loop rotation:	60.7°

2D & 3D views

Binding pocket waters

No waters were found in the defined clusters

Binding pocket sequence

Uniprot	AVLGRGHFGKVLLFAIKALSLMCEKRIFETVNPFLVNLFACCFVMEYAAGGDLMMHIHTYLHEHKIVYRDLKLDNLLLIADFGLC
Structure:	AVLLRGHFGKVLLFAIKALSLMCEKRIFETVNPFLVNLFACCFVMEYAAGGDLMMHIHTYLHEHKIVYRDLKLDNLLLIADFGLC

Modified residues

Residue 755 (not in pocket)

Phosphorylated serine

Residue 816 (not in pocket)

Phosphorylated threonine

Residue 958 (not in pocket)

Phosphorylated threonine

Orthosteric ligand

Ligand HET-code: AGS
Ligand Name: PHOSPHOTHIOPHOSPHORIC 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 A
661

2 V
662

3 L
663

4 L
664

5 R
665

6 G
666

7 H
667

8 F
668

9 G
669

10 K
670

11 V
671

12 L
672

13 L
673

14 F
683

15 A
684

16 I
685

17 K
686

18 A
687

19 L
688

20 S
701

■

▲

αC

b.l

IV

21 L
702

22 M
703

23 C
704

24 E
705

25 K
706

26 R
707

27 I
708

28 F
709

29 E
710

30 T
711

31 V
712

32 N
713

33 P
718

34 F
719

35 L
720

36 V
721

37 N
722

38 L
723

39 F
724

40 A
725

IV

V

GK

hinge

linker

αD

αE

41 C
726

42 C
734

43 F
735

44 V
736

45 M
737

46 E
738

47 Y
739

48 A
740

49 A
741

50 G
742

51 G
743

52 D
744

53 L
745

54 M
746

55 M
747

56 H
748

57 I
749

58 H
750

59 T
751

60 Y
772

■

▲

■♦

■▲

▲

αE

VI

c.l

VII

VIII

x

61 L
773

62 H
774

63 E
775

64 H
776

65 K
777

66 I
778

67 V
779

68 Y
780

69 R
781

70 D
782

71 L
783

72 K
784

73 L
785

74 D
786

75 N
787

76 L
788

77 L
789

78 L
790

79 I
798

80 A
799

▲

■

DFG

a.l

81 D
800

82 F
801

83 G
802

84 L
803

85 C
804

Interaction pattern search

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

Binding affinities

ChEMBL ID:CHEMBL131890

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

4CRS - chain A | Protein kinase N2