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Receptor
PDB id Resolution Class Description Source Keywords
1LCK 2.5 Å EC: 2.7.1.112 SH3-SH2 DOMAIN FRAGMENT OF HUMAN P56-LCK TYROSINE KINASE COMPLEXED WITH THE 10 RESIDUE SYNTHETIC PHOSPHOTYROSYL P EPTIDE TEGQPYQPQPA HOMO SAPIENS COMPLEX (KINASE/PEPTIDE)
Ref.: STRUCTURE OF THE REGULATORY DOMAINS OF THE SRC-FAMILY TYROSINE KINASE LCK. NATURE V. 368 764 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLU GLY GLN PTR GLN PRO GLN PRO ALA B:502;
Valid;
none;
submit data
1094.02 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LCK 2.5 Å EC: 2.7.1.112 SH3-SH2 DOMAIN FRAGMENT OF HUMAN P56-LCK TYROSINE KINASE COMPLEXED WITH THE 10 RESIDUE SYNTHETIC PHOSPHOTYROSYL P EPTIDE TEGQPYQPQPA HOMO SAPIENS COMPLEX (KINASE/PEPTIDE)
Ref.: STRUCTURE OF THE REGULATORY DOMAINS OF THE SRC-FAMILY TYROSINE KINASE LCK. NATURE V. 368 764 1994
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1LCK - GLU GLY GLN PTR GLN PRO GLN PRO ALA n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1LCK - GLU GLY GLN PTR GLN PRO GLN PRO ALA n/a n/a
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3C7I Ka = 440000 M^-1 TVN C21 H32 N5 O9 P CC(C)[C@@H....
2 3S8O Ka = 6960000 M^-1 ACE PTR 02K ASN NH2 n/a n/a
3 1O48 ic50 = 450 nM 853 C33 H35 N3 O7 CC(=O)N[C@....
4 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
5 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)N[C@....
6 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
7 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
8 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
9 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
10 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
11 1JYQ Kd = 2.5 nM MAZ PTR PTM ASN n/a n/a
12 1LKK Kd = 140 nM ACE PTR GLU GLU ILE ACE n/a n/a
13 1BHF Ki = 42 uM ACE 1PA GLU GLU ILE n/a n/a
14 5GJH - SER ASP PTR MET ASN MET THR PRO n/a n/a
15 1LCK - GLU GLY GLN PTR GLN PRO GLN PRO ALA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLU GLY GLN PTR GLN PRO GLN PRO ALA; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU GLY GLN PTR GLN PRO GLN PRO ALA 1 1
2 PRO GLN PTR GLU PTR ILE PRO ALA 0.611111 0.927536
3 PRO GLN PTR ILE PTR VAL PRO ALA 0.564626 0.914286
4 ASP GLY PTR MET PRO 0.547445 0.9
5 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.540881 0.914286
6 PRO GLN PTR GLU GLU ILE PRO ILE 0.54 0.955224
7 GLU VAL PTR GLU SER PRO 0.524823 0.9
8 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.523179 0.722222
9 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.513158 0.863014
10 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.503268 0.913043
11 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.5 0.773333
12 ACE PRO ASP PTR GLU ASN LEU 0.496552 0.861111
13 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.496454 0.818182
14 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.481928 0.901408
15 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.46988 0.7875
16 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.464968 0.797101
17 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.464286 0.753425
18 LYS PRO PHE PTR VAL ASN VAL NH2 0.45625 0.887324
19 PTR VAL PRO MET LEU 0.452703 0.859155
20 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.450617 0.828947
21 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.44586 0.8
22 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.445783 0.802817
23 ALA CYS SEP PRO GLN PHE GLY 0.445161 0.84058
24 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.443787 0.777778
25 PHE SER ALA PTR PRO SER GLU GLU ASP 0.441558 0.859155
26 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.439024 0.764706
27 SER ASP PTR MET ASN MET THR PRO 0.4375 0.828947
28 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.431138 0.76
29 ACE GLN PM3 GLU GLU ILE PRO 0.42953 0.865672
30 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.428571 0.863014
31 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.426901 0.788732
32 PRO ARG GLY TYR PRO GLY GLN VAL 0.424051 0.823529
33 GLN MET PRO THR GLU ASP GLU TYR 0.423313 0.756757
34 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.422619 0.788732
35 LYS PRO SEP GLN GLU LEU 0.422535 0.788732
36 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.420455 0.683544
37 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.418182 0.760563
38 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.416667 0.767123
39 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.416149 0.739726
40 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.415789 0.654762
41 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.415094 0.777778
42 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.414201 0.819444
43 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.412121 0.78481
44 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 0.411111 0.775
45 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.409091 0.7125
46 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.409091 0.722222
47 LEU ASP GLU PTR VAL ALA THR ARG 0.408759 0.716418
48 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.408046 0.802817
49 ARG THR PHE SER PRO THR TYR GLY LEU 0.406977 0.721519
50 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.406061 0.802817
51 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.404762 0.763889
52 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.404624 0.697368
53 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.404624 0.746667
54 GLU PHE SER PRO 0.404412 0.735294
55 SEP GLN GLU PTR 0.404412 0.731343
56 ACE PTR GLU DIY 0.40411 0.805556
57 6NA PTR VAL ASN VAL 9PR 0.403846 0.837838
58 SER SER TYR ARG ARG PRO VAL GLY ILE 0.402367 0.730769
59 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.401235 0.726027
60 GLU ALA ASP PRO THR GLY HIS SER TYR 0.40113 0.77027
61 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.4 0.777778
62 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.4 0.717949
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LCK; Ligand: GLU GLY GLN PTR GLN PRO GLN PRO ALA; Similar sites found with APoc: 84
This union binding pocket(no: 1) in the query (biounit: 1lck.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL GLC NBU None
2 5WHT SIA GAL GLC None
3 1S68 AMP 2.85714
4 1DSS NAD 2.85714
5 1J0X NAD 2.85714
6 1Q8Y ADE 2.85714
7 5C79 PBU 3.33333
8 3UEC ALA ARG TPO LYS 3.42466
9 4CS9 AMP 3.42857
10 3HDY FAD 3.42857
11 3HDY GDU 3.42857
12 4Z0H NAD 3.42857
13 2BMB PMM 4
14 3KLL MAL 4
15 3V1Y NAD 4
16 2AWN ADP 4
17 3H9E NAD 4
18 5LV1 78T 4
19 3CIF G3H 4
20 2CXG GLC GLC 4
21 5C9P FUC 4
22 3CIF NAD 4
23 5VN0 NAI 4.2471
24 5VKM GAL SIA 4.57143
25 2FXU BID 4.57143
26 2IF8 ADP 4.57143
27 6F5W KG1 4.57143
28 1FUR MLT 4.57143
29 5XQL C2E 4.57143
30 3X01 AMP 4.57143
31 1EU1 GLC 4.57143
32 2XOC ADP 5.14286
33 5OKT 9XK 5.14286
34 5LIA 6XN 5.14286
35 4YMJ 4EJ 5.14286
36 1ZDQ MSM 5.14286
37 2Q4H AMP 5.14286
38 4LHD GLY 5.14286
39 5W4W 9WG 5.14286
40 3I7V B4P 5.22388
41 5E5U MLT 5.71429
42 4JGP PYR 5.71429
43 4XH0 ADP 5.71429
44 2O4C NAD 6.28571
45 6ACS CIT 6.28571
46 5UAV NDP 6.28571
47 5UAV TFB 6.28571
48 1JOC ITP 6.4
49 1DCP HBI 6.73077
50 1O9U ADZ 6.85714
51 6EOM ALA LYS 6.85714
52 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 6.85714
53 1BC5 ACE ASN TRP GLU THR PHE 6.85714
54 5F90 LMR 7.05128
55 5HVJ ANP 7.42857
56 2XG5 EC2 7.51445
57 2XG5 EC5 7.51445
58 5WA9 9ZD 7.75194
59 4RDN 6MD 7.78443
60 1JPA ANP 8.57143
61 4PZ6 GMP 8.57143
62 5BVE 4VG 8.57143
63 3LQV ADE 8.69565
64 2QK4 ATP 9.14286
65 3FSY SCA 9.93976
66 4NFE BEN 10.2857
67 4XPQ FUL 10.2857
68 3KH5 AMP 10.2857
69 3KH5 ADP 10.2857
70 5LXI GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 10.5691
71 3CM2 X23 10.7692
72 3PE2 E1B 10.8571
73 1JBU BEN 10.8571
74 5WS9 ATP 10.8571
75 2VYN NAD 10.8571
76 1SQL GUN 10.9589
77 1TZD ADP 11.4286
78 6AC9 ANP 13.7143
79 1DKU AP2 14.2857
80 1UPR 4IP 14.6341
81 6E8I PTR 15.9763
82 3GXW SIN 19.4175
83 5H20 GLC 30.6306
84 4P9Z NMI PTR 02K ASN NH2 45.2991
85 1R1Q ACE ARG GLU PTR VAL ASN VAL 50
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