KLIFS - the structural kinase database

Structure information


PDB:	2OZO
PubMed:	17512407
Release date:	2007-05-22
Resolution:	2.6 Å

Kinase:	ZAP70
Family:	Syk
Group:	TK
Species:	HUMAN

Quality Score:	9
Missing Residues:	0
Missing Atoms:	10

DFG conformation:	in
αC-helix conformation:	out
Salt bridge K^III.17 and E^αC.24:	No (12.5Å)


ASP rotation (xDFG.81) :	304°
PHE rotation (xDFG.82) :	309°
Activation loop position:	-4.8Å
αC-helix position:	21.5Å

G-rich loop angle:	53.5°
G-rich loop distance:	15.6Å
G-rich loop rotation:	49.7°

2D & 3D views

Binding pocket waters

The following waters were found in the defined clusters:

I1

H-bond protein

I5

H-bond protein

Binding pocket sequence

Uniprot	IELGCGNFGSVRQVAIKVLEMMREAQIMHQLDPYIVRLIGVMLVMEMAGGGPLHKFLVGYLEEKNFVHRDLAARNVLLISDFGLS
Structure:	IELGCGNFGSVRQVAIKVLEMMREAQIMHQLDPYIVRLIGVMLVMEMAGGGPLHKFLVGYLEEKNFVHRNLAARNVLLISDFGLS

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 I
342

2 E
343

3 L
344

4 G
345

5 C
346

6 G
347

7 N
348

8 F
349

9 G
350

10 S
351

11 V
352

12 R
353

13 Q
354

14 V
366

15 A
367

16 I
368

17 K
369

18 V
370

19 L
371

20 E
382

■

▲

αC

b.l

IV

21 M
383

22 M
384

23 R
385

24 E
386

25 A
387

26 Q
388

27 I
389

28 M
390

29 H
391

30 Q
392

31 L
393

32 D
394

33 P
396

34 Y
397

35 I
398

36 V
399

37 R
400

38 L
401

39 I
402

40 G
403

IV

V

GK

hinge

linker

αD

αE

41 V
404

42 M
411

43 L
412

44 V
413

45 M
414

46 E
415

47 M
416

48 A
417

49 G
418

50 G
419

51 G
420

52 P
421

53 L
422

54 H
423

55 K
424

56 F
425

57 L
426

58 V
427

59 G
428

60 Y
451

▲

■

■▲

■

αE

VI

c.l

VII

VIII

x

61 L
452

62 E
453

63 E
454

64 K
455

65 N
456

66 F
457

67 V
458

68 H
459

69 R
460

70 N
461

71 L
462

72 A
463

73 A
464

74 R
465

75 N
466

76 V
467

77 L
468

78 L
469

79 I
477

80 S
478

▲

■

DFG

a.l

81 D
479

82 F
480

83 G
481

84 L
482

85 S
483

▲

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).

2OZO - chain A | Zeta chain of T cell receptor associated protein kinase 70kDa