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+](...
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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 (77)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 3S9K - CIT C6 H8 O7 C(C(=O)O)C....
2 3IMJ Ka = 2100000 M^-1 AYI C22 H32 N5 O9 P CC[C@H](C)....
3 3C7I Ka = 440000 M^-1 TVN C21 H32 N5 O9 P CC(C)[C@@H....
4 3S8O Ka = 6960000 M^-1 ACE PTR 02K ASN NH2 n/a n/a
5 3IN8 Ka = 400000 M^-1 FYI C22 H34 N5 O9 P CC[C@H](C)....
6 1BMB ic50 = 0.7 uM LYS PRO PHE PTR VAL ASN VAL GLU PHE n/a n/a
7 3KFJ Ka = 300000 M^-1 YEN C21 H30 N5 O11 P CNC(=O)C[C....
8 1FYR ic50 = 2.4 uM ACE PTR VAL ASN VAL n/a n/a
9 3S8L Ka = 430000 M^-1 ACE PTR 192 ASN NH2 n/a n/a
10 3IN7 Ka = 1200000 M^-1 AYQ C21 H29 N6 O10 P CNC(=O)[C@....
11 4P9V Kd = 0.154 uM PHQ PTR 02K ASN NH2 n/a n/a
12 3OVE Ka = 3700000 M^-1 ACT PTR 03E ASN NH2 n/a n/a
13 1BM2 ic50 = 0.11 uM ACE SLZ PTR VAL ASN VAL PRO n/a n/a
14 4P9Z Kd = 87.7 nM NMI PTR 02K ASN NH2 n/a n/a
15 3OV1 Ka = 160000 M^-1 ACT PTR 1AC ASN NH2 n/a n/a
16 2HUW Ka = 1000000 M^-1 YVN C21 H30 N5 O9 P CC(C)[C@@H....
17 3N8M Ka = 6500000 M^-1 6NA PTR VAL ASN VAL 9PR n/a n/a
18 3S8N Ka = 1610000 M^-1 ACE PTR AC5 ASN NH2 n/a n/a
19 3IMD Ka = 560000 M^-1 FYQ C21 H31 N6 O10 P CNC(=O)C[C....
20 3N84 - PTR VAL ASN VAL PRO 011 n/a n/a
21 1O4N ic50 > 40 mM OXD C2 H2 O4 C(=O)(C(=O....
22 1O44 ic50 = 3 nM 852 C34 H35 N3 O9 CC(=O)N[C@....
23 1O4G ic50 > 5 mM I59 C11 H11 O4 P c1ccc2c(c1....
24 1SHD ic50 = 0.67 uM ACE PTR GLU GLU ILE GLU n/a n/a
25 1O4O ic50 = 3.5 mM HPS C6 H7 O4 P c1ccc(cc1)....
26 1A08 Kd = 2.4 uM ACE FTY GLU DIP n/a n/a
27 1A07 Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
28 1A1B Kd = 0.4 uM ACE PTR GLU DIP n/a n/a
29 1NZV Kd = 0.4 uM PRO GLN PTR ILE PTR VAL PRO ALA n/a n/a
30 1O4L ic50 > 40 mM CIT C6 H8 O7 C(C(=O)O)C....
31 1SHA - PTR VAL PRO MET LEU n/a n/a
32 1F1W - SER PTR VAL ASN VAL GLN ASN n/a n/a
33 1O4P ic50 = 2.5 mM 791 C9 H8 O4 c1ccc(cc1)....
34 1O49 ic50 = 437 nM 493 C32 H36 N3 O9 P CC(=O)N[C@....
35 1O47 ic50 = 4 nM 822 C31 H34 F2 N3 O6 P CC(=O)N[C@....
36 1A1A - ACE PTH GLU DIP n/a n/a
37 1SHB - PTR LEU ARG VAL ALA n/a n/a
38 1O4B ic50 = 2000 nM 876 C30 H35 N3 O9 P2 CC(=O)N[C@....
39 1IS0 Kd = 0.1 uM AY0 GLU GLU ILE n/a n/a
40 1A1E Kd = 1 uM ACE PTR GLU DIY n/a n/a
41 4F5B - PTR C9 H12 N O6 P c1cc(ccc1C....
42 1BKM - 1C5 C26 H39 N4 O10 P CC(=O)N[C@....
43 1O4Q ic50 = 3.2 mM 256 C8 H8 O5 S c1ccc(cc1)....
44 1SKJ ic50 = 7 uM UR2 C25 H38 N3 O10 P CN(CCCC1CC....
45 1A1C Kd = 0.4 uM ACE PTR GLU DIX n/a n/a
46 1O4H ic50 = 3.6 mM 772 C10 H7 N2 O4 P c1cc2ccc(n....
47 1P13 - CYS ASP PTR ALA ASN PHE LYS n/a n/a
48 1KC2 Kd = 0.21 uM PRO GLN PTR GLU GLU ILE PRO ILE n/a n/a
49 1O4R ic50 = 3.9 mM 787 C7 H10 O6 P2 c1ccc(cc1)....
50 1O46 ic50 = 10 nM 903 C35 H36 F N3 O9 CC(=O)N[C@....
51 1NZL Kd = 0.07 uM PRO GLN PTR GLU PTR ILE PRO ALA n/a n/a
52 1O4M ic50 > 40 mM MLA C3 H4 O4 C(C(=O)O)C....
53 1O4F ic50 = 0.3 mM 790 C9 H12 N O4 P c1cc2c(c(c....
54 1O42 ic50 = 9 nM 843 C30 H34 N3 O7 P CC(=O)N[C@....
55 3MXY Kd = 384 nM GLN ASN GLY PTR VAL ASN PRO THR TYR n/a n/a
56 1JYQ Kd = 2.5 nM MAZ PTR PTM ASN n/a n/a
57 3WA4 - SER ASP PTR MET ASN MET THR n/a n/a
58 3MXC Kd = 286 nM GLN ASN GLY PTR GLU ASN PRO THR TYR n/a n/a
59 3N7Y Ka = 10000000 M^-1 PTR VAL ASN VAL 011 n/a n/a
60 2AOB - S1S C41 H46 N4 O10 c1ccc2c(c1....
61 1JYR Kd = 18 nM ALA PRO SER PTR VAL ASN VAL GLN ASN n/a n/a
62 1ZFP ic50 = 26 nM BE2 GLU PTR ILE ASN GLN NH2 n/a n/a
63 2AOA - S1S C41 H46 N4 O10 c1ccc2c(c1....
64 1TZE ic50 = 148 nM LYS PRO PHE PTR VAL ASN VAL NH2 n/a n/a
65 1LKK Kd = 140 nM ACE PTR GLU GLU ILE ACE n/a n/a
66 1BHF Ki = 42 uM ACE 1PA GLU GLU ILE n/a n/a
67 1CWD - PRO GLU GLY ASP PM3 GLU GLU VAL LEU n/a n/a
68 1LKL Kd = 1540 nM ACE PTR GLU GLU GLY n/a n/a
69 1FBZ - CC1 C30 H41 N3 O10 P2 CC(=O)N[C@....
70 1IJR - CC0 C29 H38 N3 O10 P C[C@@H](c1....
71 1CWE - ACE GLN PM3 GLU GLU ILE PRO n/a n/a
72 5GJI - SER ASP PTR MET ASN MET THR PRO n/a n/a
73 5GJH - SER ASP PTR MET ASN MET THR PRO n/a n/a
74 1LCK - GLU GLY GLN PTR GLN PRO GLN PRO ALA n/a n/a
75 1R1S - ACE PRO ASP PTR GLU ASN LEU n/a n/a
76 1R1P - ACE ASP ASP PTR VAL ASN VAL n/a n/a
77 1R1Q - ACE ARG GLU PTR VAL ASN VAL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLU GLY GLN PTR GLN PRO GLN PRO ALA; Similar ligands found: 70
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 0.581081 0.913043
3 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.544218 0.722222
4 PRO GLN PTR ILE PTR VAL PRO ALA 0.543046 0.9
5 ASP GLY PTR MET PRO 0.540146 0.885714
6 ASP PHE GLU GLU ILE PRO GLY GLU PTR 0.53125 0.9
7 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.530201 0.898551
8 GLU VAL PTR GLU SER PRO 0.521429 0.885714
9 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.513158 0.863014
10 PRO GLN PTR GLU GLU ILE PRO ILE 0.512987 0.940298
11 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.509317 0.887324
12 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.503597 0.80303
13 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.493827 0.773333
14 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.484848 0.753425
15 PHE SER ALA PTR PRO SER GLU GLU ASP 0.484277 0.873239
16 LYS PRO PHE PTR VAL ASN VAL NH2 0.477707 0.873239
17 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.471698 0.828947
18 ASP PHE GLU GLU ILE PRO GLU GLU TYS LEU 0.461538 0.794872
19 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.458599 0.782609
20 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.457831 0.794872
21 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.45679 0.802817
22 PTR VAL PRO MET LEU 0.452703 0.84507
23 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.44586 0.8
24 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.443038 0.849315
25 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.439759 0.774648
26 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.43949 0.75
27 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.439024 0.819444
28 ALA CYS SEP PRO GLN PHE GLY 0.43871 0.84058
29 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.433735 0.774648
30 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.431953 0.763889
31 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.429448 0.75
32 ARG PRO GLY ASN PHE PHE GLN SER ARG PRO 0.428571 0.692308
33 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.427673 0.75
34 ACE GLN PM3 GLU GLU ILE PRO 0.425676 0.865672
35 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.42515 0.760563
36 SER ASP PTR MET ASN MET THR PRO 0.425 0.828947
37 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.422857 0.683544
38 LYS PRO SEP GLN GLU LEU 0.422535 0.788732
39 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.421965 0.802817
40 LEU PHE GLY TYR PRO VAL TYR VAL 0.421384 0.771429
41 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.420732 0.746479
42 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.420732 0.792208
43 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.420118 0.76
44 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.41875 0.788732
45 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.417647 0.697368
46 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.417647 0.736842
47 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.415301 0.654762
48 PRO ARG GLY TYR PRO GLY GLN VAL 0.415094 0.823529
49 GLU PHE SER PRO 0.413534 0.720588
50 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.412121 0.771429
51 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.412121 0.771429
52 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.411392 0.763889
53 SER SER TYR ARG ARG PRO VAL GLY ILE 0.410714 0.730769
54 ARG PRO GLY ASN PHE LEU GLN SER SER PRO 0.409091 0.692308
55 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.407821 0.826667
56 LEU THR GLU PTR VAL ALA THR ARG 0.407407 0.671429
57 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.405882 0.763889
58 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.405882 0.733333
59 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.405714 0.7125
60 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.405229 0.722222
61 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.404762 0.767123
62 PHE ASN PHE PRO GLN ILE THR 0.403846 0.702703
63 SER SER PHE TYR PRO SEP ALA GLU GLY 0.403727 0.871429
64 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.403509 0.733333
65 GLU ALA ASP PRO THR GLY HIS SER TYR 0.403409 0.756757
66 GLY PHE GLU PRO 0.402985 0.75
67 ASN LYS PTR GLY ASN CA 0.402778 0.757143
68 GLN MET PRO THR GLU ASP GLU TYR 0.402439 0.756757
69 LEU ASP GLU PTR VAL ALA THR ARG 0.40146 0.701493
70 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.401198 0.77027
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: 26
This union binding pocket(no: 1) in the query (biounit: 1lck.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1DSS NAD 0.0128 0.40865 2.85714
2 5C79 PBU 0.007037 0.42477 3.33333
3 3HDY FAD 0.04185 0.4124 3.42857
4 3V1Y NAD 0.01191 0.41155 4
5 3CIF NAD 0.01858 0.4049 4
6 3X01 AMP 0.01893 0.40385 4.57143
7 4YMJ 4EJ 0.01365 0.41103 5.14286
8 2Q4H AMP 0.01449 0.40747 5.14286
9 3I7V B4P 0.01097 0.46769 5.22388
10 4XH0 ADP 0.01619 0.40643 5.71429
11 2GU8 796 0.007781 0.44504 6.28571
12 2O4C NAD 0.01157 0.41733 6.28571
13 5UAV TFB 0.03193 0.40108 6.28571
14 5UAV NDP 0.03193 0.40108 6.28571
15 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.01781 0.40498 6.85714
16 5HVJ ANP 0.00511 0.43624 7.42857
17 2XG5 EC5 0.006944 0.42761 7.51445
18 2XG5 EC2 0.006944 0.42761 7.51445
19 5I2E 67D 0.01597 0.42349 7.75194
20 3LQV ADE 0.001226 0.46678 8.69565
21 2QK4 ATP 0.002988 0.40187 9.14286
22 3KH5 AMP 0.03507 0.40917 10.2857
23 5LXI GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.006803 0.41348 10.5691
24 2VYN NAD 0.01119 0.41553 10.8571
25 3GXW SIN 0.00005829 0.46664 19.4175
26 5EEL MLA 0.000007284 0.40301 40.8333
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