KLIFS

Version: 2.4
Updated: 15-Aug-2018

C-abl oncogene 1, non-receptor tyrosine kinase

Kinase structure
Kinase:	Abl1 (ABL1)
Family:	Abl
Group:	TK
Species:	MOUSE
PDB:	3K5V
sc-PDB:
KIDFamMap:	Search
Release date:	2010-01-19
PubMed:	20072125
Chain:	A
(Alternate) Model:	A
Orthosteric ligand:	STI

More entries for 3K5V
3K5V	Alternative model:	A	Chain:	B
3K5V	Alternative model:	B	Chain:	A
3K5V	Alternative model:	B	Chain:	B

Structural information
DFG conformation:	out
αC-helix conformation:	out
G-rich loop angle (distance):	62.9° (18.7Å)
G-rich loop rotation:	12.7°
Quality Score:	7.6
Resolution:	1.74 Å
Missing Residues:	0
Missing Atoms:	0

Ligand binding mode
Pockets	Subpockets	Waters
front gate back	BP-I-A BP-I-B BP-II-out BP-IV	Cluster I1 I4 I9 I10 O1	Ligand No No No No Yes	Protein Yes Yes Yes Yes No

Allosteric Ligand
Allosteric ligand:	STJ

Pocket alignment
Uniprot sequence:	HKLGGGQYGEVYEVAVKTLEFLKEAAVMKEIKPNLVQLLGVYIITEFMTYGNLLDYLREYLEKKNFIHRDLAARNCLVVADFGLS
Sequence structure:	HKLGGGQYGEVYEVAVKTLEFLKEAAVMKEIKPNLVQLLGVYIITEFMTYGNLLDYLREYLEKKNFIHRDLAARNCLVVADFGLS

Ligand affinity
ChEMBL ID:	CHEMBL941
Bioaffinities:	220 records for 42 kinases

Species	Kinase (ChEMBL naming)	Median	Min	Max	Type	Records
Homo sapiens	Cell division cycle 2-like protein kinase 6	5.3	5.3	5.3	pKd	2
Homo sapiens	c-Jun N-terminal kinase 1	5.3	5.3	5.5	pKd	3
Homo sapiens	c-Jun N-terminal kinase 2	5.3	5.3	5.3	pKd	1
Homo sapiens	c-Jun N-terminal kinase 3	5.5	5.5	5.5	pKd	3
Homo sapiens	c-Jun N-terminal kinase 3	6	6	6	pKi	1
Homo sapiens	Discoidin domain-containing receptor 2	6.2	6.2	6.9	pIC50	2
Homo sapiens	Discoidin domain-containing receptor 2	7.8	7.8	7.8	pKd	2
Homo sapiens	Dual specificity protein kinase CLK4	5.7	5.4	5.7	pKd	3
Homo sapiens	Dual specificity protein kinase CLK4	5.9	5.9	5.9	pKi	1
Homo sapiens	Dual specificty protein kinase CLK1	5.4	5.4	5.4	pKd	3
Homo sapiens	Ephrin type-A receptor 8	5.9	5.7	5.9	pKd	3
Homo sapiens	Epidermal growth factor receptor erbB1	5.1	5.1	5.1	pKd	2
Homo sapiens	Epithelial discoidin domain-containing receptor 1	6.5	4.5	7.4	pIC50	4
Homo sapiens	Epithelial discoidin domain-containing receptor 1	9.2	9.2	9.2	pKd	2
Homo sapiens	Homeodomain-interacting protein kinase 4	6	6	6	pKd	1
Homo sapiens	Interleukin-1 receptor-associated kinase 1	5.9	5.9	5.9	pKd	1
Homo sapiens	Interleukin-1 receptor-associated kinase 1	5.1	5.1	5.1	pKi	1
Homo sapiens	Macrophage colony stimulating factor receptor	6	5.9	6.5	pIC50	3
Homo sapiens	Macrophage colony stimulating factor receptor	7.7	7.7	8	pKd	2
Homo sapiens	Macrophage colony stimulating factor receptor	6.8	6.8	6.8	pKi	1
Homo sapiens	MAP kinase p38 alpha	4	4	4.9	pIC50	2
Homo sapiens	Maternal embryonic leucine zipper kinase	5.7	5.7	5.7	pKd	2
Homo sapiens	Mixed lineage kinase 7	5.6	5.6	5.6	pKd	2
Homo sapiens	Platelet-derived growth factor receptor alpha	7.1	7.1	7.1	pEC50	1
Homo sapiens	Platelet-derived growth factor receptor alpha	7.1	6.8	8.7	pIC50	5
Homo sapiens	Platelet-derived growth factor receptor alpha	7.5	7.5	7.5	pKd	2
Homo sapiens	Platelet-derived growth factor receptor alpha	6.8	6.8	6.8	pKi	1
Homo sapiens	Platelet-derived growth factor receptor beta	6.6	6.4	7.1	pIC50	4
Homo sapiens	Platelet-derived growth factor receptor beta	7.9	7.6	7.9	pKd	3
Homo sapiens	Platelet-derived growth factor receptor beta	7.3	7.3	7.3	pKi	1
Rattus norvegicus	Platelet-derived growth factor receptor beta	6.8	6.8	6.8	pIC50	1
Homo sapiens	Serine/threonine-protein kinase 17A	5.3	5.3	5.6	pKd	3
Homo sapiens	Serine/threonine-protein kinase B-raf	5.5	5.5	5.5	pKd	2
Homo sapiens	Serine/threonine-protein kinase GAK	6	5.4	6	pKd	3
Homo sapiens	Serine/threonine-protein kinase PLK4	5.1	5.1	5.1	pKd	3
Homo sapiens	Serine/threonine-protein kinase RAF	5.8	5.8	5.8	pKd	2
Homo sapiens	Serine/threonine-protein kinase TAO1	5.4	5.4	5.4	pKi	1
Homo sapiens	Serine/threonine-protein kinase TNNI3K	5.4	5.4	5.4	pKd	2
Homo sapiens	Stem cell growth factor receptor	7	7	7	pEC50	1
Homo sapiens	Stem cell growth factor receptor	7	5	7.7	pIC50	20
Homo sapiens	Stem cell growth factor receptor	7	5.5	7.9	pKd	16
Homo sapiens	Tyrosine-protein kinase ABL	6.7	4.1	7.7	pIC50	32
Homo sapiens	Tyrosine-protein kinase ABL	7.4	5.2	9	pKd	26
Homo sapiens	Tyrosine-protein kinase ABL	7.4	5.2	7.9	pKi	6
Mus musculus	Tyrosine-protein kinase ABL	8	8	8	pIC50	1
Homo sapiens	Tyrosine-protein kinase ABL2	6.6	6.6	6.6	pIC50	1
Homo sapiens	Tyrosine-protein kinase ABL2	8	6.3	8.2	pKd	5
Homo sapiens	Tyrosine-protein kinase BLK	6.3	6.3	6.3	pKd	2
Homo sapiens	Tyrosine-protein kinase FGR	5.6	5.6	5.6	pKd	2
Homo sapiens	Tyrosine-protein kinase FRK	5.8	5.5	5.8	pKd	3
Homo sapiens	Tyrosine-protein kinase FRK	6.5	6.5	6.5	pKi	1
Homo sapiens	Tyrosine-protein kinase FYN	5.5	5.3	5.5	pKd	3
Homo sapiens	Tyrosine-protein kinase LCK	6.5	6.5	6.8	pIC50	3
Homo sapiens	Tyrosine-protein kinase LCK	7.4	7.2	7.4	pKd	3
Homo sapiens	Tyrosine-protein kinase LCK	6.5	6.5	6.5	pKi	1
Homo sapiens	Tyrosine-protein kinase Lyn	6.7	6.7	6.7	pIC50	1
Homo sapiens	Tyrosine-protein kinase Lyn	6.1	6.1	6.1	pKd	1
Homo sapiens	Tyrosine-protein kinase Lyn	6.7	6.7	6.7	pKi	1
Homo sapiens	Tyrosine-protein kinase receptor FLT3	5.2	5.2	5.2	pKd	1
Gallus gallus	Tyrosine-protein kinase SRC	5.6	5.6	5.6	pIC50	1
Homo sapiens	Tyrosine-protein kinase SRC	4.5	4.5	4.5	pKi	3
Homo sapiens	Tyrosine-protein kinase SYK	5.3	5.3	5.3	pIC50	1
Homo sapiens	Tyrosine-protein kinase SYK	5.3	5.3	5.3	pKi	1
Homo sapiens	Tyrosine-protein kinase TYK2	5.1	5.1	5.1	pKd	2
Homo sapiens	Vascular endothelial growth factor receptor 2	4.6	4.6	4.6	pIC50	1

Kinase-ligand interaction pattern

• Hydrophobic • Aromatic face-to-face • Aromatic face-to-edge • H-bond donor • H-bond acceptor • Ionic positive • Ionic negative

g.l

III

αC

1 H
265

2 K
266

3 L
267

4 G
268

5 G
269

6 G
270

7 Q
271

8 Y
272

9 G
273

10 E
274

11 V
275

12 Y
276

13 E
277

14 V
287

15 A
288

16 V
289

17 K
290

18 T
291

19 L
292

20 E
301

•

••

•

αC

b.l

21 F
302

22 L
303

23 K
304

24 E
305

25 A
306

26 A
307

27 V
308

28 M
309

29 K
310

30 E
311

31 I
312

32 K
313

33 P
315

34 N
316

35 L
317

36 V
318

37 Q
319

38 L
320

39 L
321

40 G
322

••

•

hinge

linker

αD

αE

41 V
323

42 Y
331

43 I
332

44 I
333

45 T
334

46 E
335

47 F
336

48 M
337

49 T
338

50 Y
339

51 G
340

52 N
341

53 L
342

54 L
343

55 D
344

56 Y
345

57 L
346

58 R
347

59 E
348

60 Y
372

•

••

•

αE

c.l

VII

VIII

61 L
373

62 E
374

63 K
375

64 K
376

65 N
377

66 F
378

67 I
379

68 H
380

69 R
381

70 D
382

71 L
383

72 A
384

73 A
385

74 R
386

75 N
387

76 C
388

77 L
389

78 V
390

79 V
398

80 A
399

•

••

•

DFG

a.l

81 D
400

82 F
401

83 G
402

84 L
403

85 S
404

••

Interaction pattern search

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