Receptor
PDB id Resolution Class Description Source Keywords
5KDX 2.4 Å EC: 7.-.-.- IMPA METALLOPEPTIDASE IN COMPLEX WITH T-ANTIGEN PSEUDOMONAS AERUGINOSA (STRAIN ATCC 15PAO1 / 1C / PRS 101 / LMG 12228) O-GLYCOPEPTIDASE PF13402/M60-LIKE HYDROLASE CORE-1 O-GLYC
Ref.: RECOGNITION OF PROTEIN-LINKED GLYCANS AS A DETERMIN PEPTIDASE ACTIVITY. PROC. NATL. ACAD. SCI. V. 114 E679 2017 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1007;
B:1016;
B:1014;
B:1010;
B:1007;
B:1011;
A:1009;
A:1020;
A:1008;
B:1008;
A:1017;
A:1016;
B:1017;
B:1009;
A:1010;
A:1015;
A:1014;
A:1018;
B:1015;
A:1019;
A:1013;
A:1012;
B:1013;
A:1011;
A:1006;
B:1012;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
GAL TNR B:1001;
A:1001;
Valid;
Valid;
none;
none;
submit data
470.428 n/a O=C([...
PO4 A:1004;
B:1005;
B:1003;
A:1003;
B:1004;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
ZN B:1006;
A:1005;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KDX 2.4 Å EC: 7.-.-.- IMPA METALLOPEPTIDASE IN COMPLEX WITH T-ANTIGEN PSEUDOMONAS AERUGINOSA (STRAIN ATCC 15PAO1 / 1C / PRS 101 / LMG 12228) O-GLYCOPEPTIDASE PF13402/M60-LIKE HYDROLASE CORE-1 O-GLYC
Ref.: RECOGNITION OF PROTEIN-LINKED GLYCANS AS A DETERMIN PEPTIDASE ACTIVITY. PROC. NATL. ACAD. SCI. V. 114 E679 2017 U.S.A.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 5KDX - GAL TNR 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 217 families.
1 5KDX - GAL TNR n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 5KDX - GAL TNR n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL TNR; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 A2G SER GAL 1 1
2 GAL TNR 1 1
3 GAL SER A2G 1 1
4 NGA SER GAL 1 1
5 GAL A2G THR 0.644737 0.941176
6 GAL MGC 0.632353 0.882353
7 GAL TNR SIA 0.591837 0.907407
8 SER MAN 0.575758 0.77551
9 A2G GAL 0.56338 0.918367
10 GAL NGA 0.56338 0.918367
11 GAL A2G 0.56338 0.918367
12 GAL A2G MBN 0.518072 0.901961
13 NPO A2G GAL 0.517647 0.75
14 GAL A2G NPO 0.517647 0.75
15 GAL NGA A2G 0.512821 0.921569
16 GAL NAG GAL BGC 0.511905 0.918367
17 LAT NAG GAL 0.511905 0.918367
18 BGC GAL NAG GAL 0.511905 0.918367
19 CG3 A2G GAL 0.5 0.738462
20 GAL NGA GLA BGC GAL 0.488636 0.918367
21 GAL NDG 0.48 0.918367
22 NLC 0.48 0.918367
23 NDG GAL 0.48 0.918367
24 8VZ 0.48 0.921569
25 NAG GAL GAL 0.463415 0.918367
26 MAN BMA NAG 0.463415 0.918367
27 GLA GAL NAG 0.463415 0.918367
28 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.452632 0.94
29 1GN ACY GAL ACY 1GN BGC GAL BGC 0.452632 0.94
30 MAG FUC GAL 0.452381 0.865385
31 GAL NOK 0.45 0.854545
32 NOK GAL 0.45 0.854545
33 3YW 0.447368 0.84
34 GAL LOG 0.444444 0.779661
35 LOG GAL 0.444444 0.779661
36 NAG BMA 0.443038 0.865385
37 FUC NDG GAL 0.435294 0.9
38 GAL NDG FUC 0.435294 0.9
39 GAL NAG FUC 0.435294 0.9
40 FUC NAG GAL 0.435294 0.9
41 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.434343 0.903846
42 NAG GCU NAG GCU NAG GCU 5AX 0.431579 0.941176
43 NAG BDP NAG BDP NAG BDP NAG 0.431579 0.941176
44 GAL SIA NGA GAL 0.431193 0.90566
45 FUC NAG 0.43038 0.88
46 TNR 0.43038 0.901961
47 NAG BDP 0.426829 0.92
48 GLA NAG GAL FUC 0.423913 0.9
49 GAL NAG GAL FUC 0.423913 0.9
50 NAG GAL GAL NAG GAL 0.422222 0.94
51 NAG GAL GAL NAG 0.422222 0.94
52 GAL NAG GAL NAG GAL NAG 0.422222 0.921569
53 GAL NAG MAN 0.418605 0.918367
54 MAN NAG GAL 0.418605 0.918367
55 GLC GAL NAG GAL 0.417582 0.918367
56 GAL NAG GAL 0.41573 0.882353
57 GAL BGC NAG GAL 0.41573 0.918367
58 MDM 0.410959 0.68
59 M13 0.410959 0.68
60 GAL MBG 0.410959 0.68
61 NAG GAL FUC 0.409091 0.9
62 DR3 0.409091 0.9
63 GLA GAL NAG FUC GAL GLC 0.407767 0.9
64 NAG NGA 0.407407 0.94
65 NAG A2G 0.407407 0.94
66 FUC GAL NAG GAL BGC 0.4 0.9
67 GAL GC2 0.4 0.723077
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KDX; Ligand: GAL TNR; Similar sites found: 59
This union binding pocket(no: 1) in the query (biounit: 5kdx.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 0.04508 0.40582 0.79096
2 4ZW3 4S9 0.01029 0.44536 1.01695
3 2ZPA ACO 0.02875 0.40571 1.34128
4 4AZJ SEP PLP 0.02769 0.40055 1.38889
5 3WQT ANP 0.02675 0.40215 1.65289
6 4BXK 1IU 0.007659 0.44715 1.74881
7 1XG5 NAP 0.03505 0.41239 1.79211
8 4DV8 0LX 0.006779 0.45339 2.28137
9 3NHT U46 0.03564 0.40037 2.36486
10 2FV5 541 0.03361 0.41179 2.68199
11 5G61 FNY 0.002804 0.45569 2.83401
12 1NHZ 486 0.02961 0.40294 2.85714
13 4QHP 32Q 0.004005 0.45062 2.98851
14 1AUA BOG 0.01751 0.41916 3.04054
15 1JF0 CZH 0.02985 0.40878 3.07692
16 4TMN 0PK 0.0202 0.41303 3.16456
17 5N7O 69Y 0.01046 0.42254 3.16742
18 3C88 ARG ARG GLY CYS NH2 0.01749 0.4397 3.24074
19 1QV1 CZH 0.03692 0.40734 3.58974
20 2X5W K2B 0.03775 0.40212 3.63636
21 2A1L PCW 0.04857 0.41486 3.7037
22 2VJ8 HA2 0.01906 0.43408 3.76432
23 5IKH 6BW 0.04661 0.40375 3.81818
24 3JRS A8S 0.02198 0.40981 3.84615
25 1ATL 0QI 0.0143 0.42077 3.9604
26 4A62 ANP 0.02191 0.40189 4.0625
27 3HY9 098 0.01271 0.42064 4.0724
28 5A8E XTK 0.03331 0.40225 4.12698
29 5KAU RHQ 0.02751 0.40365 4.24242
30 2Q0D ATP 0.02973 0.41042 4.81586
31 1OPK P16 0.03498 0.4076 4.84848
32 1MMQ RRS 0.01013 0.42163 5.29412
33 3H0A 9RA 0.02725 0.40442 5.70175
34 3WCA FPS 0.02998 0.40932 6.0274
35 3Q2H QHF 0.01428 0.41618 6.06061
36 4KX8 L2O VAL VAL ASP 0.02084 0.411 6.1017
37 4OAR 2S0 0.02842 0.40348 6.20155
38 4CA5 3EF 0.008147 0.4554 6.28183
39 3E85 BSU 0.04541 0.41184 6.32911
40 5KDS A2G THR ALA PRO GLY GLY NAG SIA 0.00006849 0.53122 6.79245
41 2EVL GAL SPH EIC 0.0404 0.42449 7.17703
42 4U0S ADP 0.009703 0.42137 7.55814
43 4B52 RDF 0.01927 0.40309 7.56579
44 2ZXG S23 0.004509 0.45331 7.58621
45 3CIP ATP 0.04574 0.41011 8.8
46 3T6E UQ9 0.01739 0.42952 8.91473
47 3T6E MQ9 0.0166 0.42641 8.91473
48 2J8C U10 0.01839 0.44907 9.12052
49 2J8C SPO 0.01839 0.44907 9.12052
50 4WB6 ATP 0.03586 0.40285 10
51 4A2A ATP 0.007036 0.43309 11.6945
52 3K3K A8S 0.00954 0.42769 11.8483
53 4WZV E40 0.03097 0.40484 13.125
54 1FDQ HXA 0.00924 0.43289 13.7405
55 5IXK 6EW 0.03407 0.41233 14.4737
56 3VPB ADP 0.03582 0.40046 16.0714
57 1Q3A NGH 0.01812 0.40433 16.3636
58 5K2M ADP 0.007182 0.43656 33.9623
59 5G5W R8C 0.04006 0.40345 42.8571
60 1ZDT PEF 0.04531 0.40034 50
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