KLIFS - the structural kinase database

Structure information


PDB:	5JKG
PubMed:	27618313
Release date:	2016-10-05
Resolution:	2.35 Å

Kinase:	FGFR4
Family:	FGFR
Group:	TK
Species:	HUMAN

Quality Score:	7.6
Missing Residues:	1
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) :	327°
PHE rotation (xDFG.82) :	321°
Activation loop position:	-5.5Å
αC-helix position:	18.7Å

G-rich loop angle:	59°
G-rich loop distance:	17.1Å
G-rich loop rotation:	57.2°

2D & 3D views

Binding pocket waters

No waters were found in the defined clusters

Binding pocket sequence

Uniprot	KPLGEGCFGQVVRVAVKMLDLVSEMEVMKLIGKNIINLLGVYVIVECAAKGNLREFLRAYLESRKCIHRDLAARNVLVIADFGLA
Structure:	KPLGEGAFGQVVRVAVKMLDLVSEMEVMKLIGKNIINLLGVYVIVECAAKGNLREFLRAYLESRKCIHRDLAARNVLVIADFGL_

Modified residues

No modified residues identified.

Orthosteric ligand

Ligand HET-code: 6LF
Ligand Name: 2-[4-[E-2-[5-[(1R)-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol

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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
471

2 P
472

3 L
473

4 G
474

5 E
475

6 G
476

7 A
477

8 F
478

9 G
479

10 Q
480

11 V
481

12 V
482

13 R
483

14 V
500

15 A
501

16 V
502

17 K
503

18 M
504

19 L
505

20 D
516

■

αC

b.l

IV

21 L
517

22 V
518

23 S
519

24 E
520

25 M
521

26 E
522

27 V
523

28 M
524

29 K
525

30 L
526

31 I
527

32 G
528

33 K
531

34 N
532

35 I
533

36 I
534

37 N
535

38 L
536

39 L
537

40 G
538

■

IV

V

GK

hinge

linker

αD

αE

41 V
539

42 Y
547

43 V
548

44 I
549

45 V
550

46 E
551

47 C
552

48 A
553

49 A
554

50 K
555

51 G
556

52 N
557

53 L
558

54 R
559

55 E
560

56 F
561

57 L
562

58 R
563

59 A
564

60 Y
602

■

▲

■

■▲

■

■▲

αE

VI

c.l

VII

VIII

x

61 L
603

62 E
604

63 S
605

64 R
606

65 K
607

66 C
608

67 I
609

68 H
610

69 R
611

70 D
612

71 L
613

72 A
614

73 A
615

74 R
616

75 N
617

76 V
618

77 L
619

78 V
620

79 I
628

80 A
629

■

DFG

a.l

81 D
630

82 F
631

83 G
632

84 L
633

85 _
_

Interaction pattern search

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

Binding affinities

ChEMBL ID:CHEMBL3828009
Bioaffinities: 8 records for 5 kinase(s)

Species	Kinase (ChEMBL naming)	Median	Min	Max	Type	Records
Homo sapiens	Fibroblast growth factor receptor 1	9.5	8.6	9.5	pIC50	3
Homo sapiens	Fibroblast growth factor receptor 2	8.6	8.6	8.6	pIC50	1
Homo sapiens	Fibroblast growth factor receptor 3	8.2	8.2	8.2	pIC50	1
Homo sapiens	Fibroblast growth factor receptor 4	8.2	8.2	8.5	pIC50	2
Homo sapiens	Vascular endothelial growth factor receptor 2	8.2	8.2	8.2	pIC50	1

5JKG - chain A | Fibroblast growth factor receptor 4