Receptor
PDB id Resolution Class Description Source Keywords
1G0V 2 Å EC: 3.4.23.25 THE STRUCTURE OF PROTEINASE A COMPLEXED WITH A IA3 MUTANT, M SACCHAROMYCES CEREVISIAE PROTEINASE A MVV HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: THE POTENCY AND SPECIFICITY OF THE INTERACTION BETW IA3 INHIBITOR AND ITS TARGET ASPARTIC PROTEINASE FR SACCHAROMYCES CEREVISIAE. J.BIOL.CHEM. V. 276 2023 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BMA MAN MAN BMA MAN NAG NAG MAN A:327;
Part of Protein;
none;
submit data n/a n/a n/a n/a
MAN A:335;
Valid;
none;
submit data
180.156 C6 H12 O6 C([C@...
NAG A:501;
Valid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1G0V 2 Å EC: 3.4.23.25 THE STRUCTURE OF PROTEINASE A COMPLEXED WITH A IA3 MUTANT, M SACCHAROMYCES CEREVISIAE PROTEINASE A MVV HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: THE POTENCY AND SPECIFICITY OF THE INTERACTION BETW IA3 INHIBITOR AND ITS TARGET ASPARTIC PROTEINASE FR SACCHAROMYCES CEREVISIAE. J.BIOL.CHEM. V. 276 2023 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1G0V - MAN C6 H12 O6 C([C@@H]1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1G0V - MAN C6 H12 O6 C([C@@H]1[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1G0V - MAN C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MAN; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL 1 1
2 BMA 1 1
3 GXL 1 1
4 GLA 1 1
5 ALL 1 1
6 GLC 1 1
7 BGC 1 1
8 GIV 1 1
9 MAN 1 1
10 WOO 1 1
11 32O 0.653846 0.866667
12 RIB 0.653846 0.866667
13 FUB 0.653846 0.866667
14 Z6J 0.653846 0.866667
15 AHR 0.653846 0.866667
16 BMA BMA MAN 0.545455 0.823529
17 GLA BGC 0.511628 0.848485
18 LAK 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 GLA GLC 0.511628 0.848485
23 GAL GAL 0.511628 0.848485
24 MLB 0.511628 0.848485
25 BMA GLA 0.511628 0.848485
26 BMA BMA BMA BMA BMA BMA MAN 0.5 0.823529
27 YDR 0.5 0.8
28 MAN BMA BMA BMA BMA BMA 0.5 0.823529
29 GLC GLC GLC GLC BGC 0.488889 0.848485
30 GLC GLC GLC 0.488889 0.848485
31 MAN MAN MAN 0.488889 0.848485
32 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
33 BGP 0.461538 0.675
34 G6P 0.461538 0.675
35 M6P 0.461538 0.675
36 A6P 0.461538 0.675
37 M6D 0.461538 0.675
38 BG6 0.461538 0.675
39 SHG 0.457143 0.875
40 GAF 0.457143 0.875
41 G2F 0.457143 0.875
42 X6X 0.457143 0.777778
43 2FG 0.457143 0.875
44 G3F 0.457143 0.875
45 PA1 0.457143 0.777778
46 1GN 0.457143 0.777778
47 GCS 0.457143 0.777778
48 2H5 0.457143 0.875
49 LB2 0.454545 0.848485
50 BGC BMA 0.454545 0.848485
51 BGC GAL 0.454545 0.848485
52 MAL 0.454545 0.848485
53 GLC GAL 0.454545 0.848485
54 M3M 0.454545 0.848485
55 GLA GAL 0.454545 0.848485
56 MAB 0.454545 0.848485
57 GLC BGC 0.454545 0.848485
58 BMA BMA 0.454545 0.848485
59 LBT 0.454545 0.848485
60 MAL MAL 0.454545 0.823529
61 CBK 0.454545 0.848485
62 GLA GLA 0.454545 0.848485
63 MAN GLC 0.454545 0.848485
64 CBI 0.454545 0.848485
65 N9S 0.454545 0.848485
66 GAL GLC 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 B2G 0.454545 0.848485
69 BGC GLC 0.454545 0.848485
70 LAT 0.454545 0.848485
71 GAL BGC 0.454545 0.848485
72 3MG 0.444444 0.875
73 TCB 0.444444 0.8
74 GLC SGC 0.444444 0.8
75 YIO 0.441176 0.870968
76 2GS 0.432432 0.875
77 BGC BGC 0.431818 0.848485
78 2M4 0.431818 0.848485
79 MAN MAN 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 CT3 0.416667 0.848485
84 GLC BGC GLC 0.416667 0.848485
85 MLR 0.416667 0.848485
86 GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
87 GLC GLC GLC GLC GLC 0.416667 0.848485
88 GAL FUC 0.416667 0.848485
89 BMA BMA BMA 0.416667 0.848485
90 CTR 0.416667 0.848485
91 BGC GLC GLC 0.416667 0.848485
92 BGC GLC GLC GLC GLC 0.416667 0.848485
93 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
94 GLC GAL GAL 0.416667 0.848485
95 B4G 0.416667 0.848485
96 CEX 0.416667 0.848485
97 MAN BMA BMA BMA BMA 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
100 CTT 0.416667 0.848485
101 GLC GLC BGC 0.416667 0.848485
102 DXI 0.416667 0.848485
103 GLC GLC BGC GLC GLC GLC GLC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
107 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
108 MTT 0.416667 0.848485
109 BMA MAN BMA 0.416667 0.848485
110 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
111 CE5 0.416667 0.848485
112 GAL GAL GAL 0.416667 0.848485
113 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
114 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
115 GLA GAL GLC 0.416667 0.848485
116 CE6 0.416667 0.848485
117 GLC BGC BGC BGC BGC 0.416667 0.848485
118 GLC BGC BGC 0.416667 0.848485
119 MAN BMA BMA 0.416667 0.848485
120 MT7 0.416667 0.848485
121 GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
122 CE8 0.416667 0.848485
123 CEY 0.416667 0.848485
124 BGC BGC BGC 0.408163 0.848485
125 BGC BGC BGC BGC BGC 0.408163 0.848485
126 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
127 SGC SGC BGC 0.408163 0.8
128 GLC BGC BGC BGC 0.408163 0.848485
129 BGC BGC BGC ASO BGC BGC ASO 0.408163 0.848485
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 TRE 0.405405 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 BM3 0.404762 0.7
135 NDG 0.404762 0.7
136 NAG 0.404762 0.7
137 HSQ 0.404762 0.7
138 A2G 0.404762 0.7
139 NGA 0.404762 0.7
140 FUB AHR AHR 0.4 0.764706
141 AHR AHR AHR 0.4 0.764706
Ligand no: 2; Ligand: NAG; Similar ligands found: 109
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG 1 1
2 HSQ 1 1
3 NGA 1 1
4 A2G 1 1
5 NDG 1 1
6 BM3 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 GAL NGA A2G 0.614035 0.816327
11 STZ 0.612245 0.65
12 16G 0.591837 0.735849
13 BMX 0.591837 0.735849
14 4QY 0.591837 0.735849
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NAG GDL 0.54386 0.833333
18 CBS 0.54386 0.833333
19 CBS CBS 0.54386 0.833333
20 NAG NDG 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 2F8 0.530612 0.909091
24 MAG 0.530612 0.909091
25 NLC 0.517857 0.888889
26 GAL NDG 0.517857 0.888889
27 NDG GAL 0.517857 0.888889
28 NAG A2G 0.517241 0.833333
29 4V5 0.517241 0.829787
30 NAG NGA 0.517241 0.833333
31 MAN NAG 0.508772 0.888889
32 4UZ 0.508475 0.808511
33 NDG NAG NAG 0.508197 0.816327
34 CTO 0.508197 0.816327
35 NAG NAG NDG 0.508197 0.816327
36 NAG NAG NAG NDG 0.508197 0.816327
37 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
38 NDG NAG NAG NDG 0.508197 0.816327
39 NAG NAG NAG NAG 0.508197 0.816327
40 NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NDG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 NDG NAG NAG NDG NAG 0.508197 0.816327
44 NDG NAG NAG NAG 0.508197 0.816327
45 NAG NAG NAG NAG NDG 0.508197 0.816327
46 NAG NAG NAG NAG NAG 0.508197 0.816327
47 NBG 0.5 0.951219
48 MQG 0.5 0.698113
49 A2G GAL 0.491228 0.888889
50 GAL A2G 0.491228 0.888889
51 GAL NGA 0.491228 0.888889
52 AMU 0.490909 0.930233
53 GN1 0.490566 0.754717
54 NG1 0.490566 0.754717
55 NDG NAG 0.47541 0.816327
56 NAG GAL 0.474576 0.888889
57 NGA GAL 0.474576 0.888889
58 NAG FUC 0.474576 0.866667
59 GAL NAG 0.474576 0.888889
60 NAG GAL NAG 0.455882 0.833333
61 FUC NAG 0.45 0.888889
62 3YW 0.448276 0.930233
63 GLA GAL NAG 0.446154 0.888889
64 MAN BMA NAG 0.446154 0.888889
65 NAG GAL GAL 0.446154 0.888889
66 FUL GAL NAG 0.426471 0.869565
67 G6S NAG 0.426471 0.677966
68 DR2 0.426471 0.869565
69 FUC GAL NDG 0.426471 0.869565
70 FUC GAL NAG 0.426471 0.869565
71 NDG GAL FUC 0.426471 0.869565
72 GYU 0.42623 0.740741
73 TNR 0.42623 0.833333
74 NAG BDP 0.421875 0.851064
75 NAG MBG 0.419355 0.851064
76 NGA GAL BGC 0.41791 0.888889
77 NAG NAG 0.415385 0.784314
78 AZC 0.415094 0.795918
79 SN5 SN5 0.412698 0.705882
80 MBG A2G 0.412698 0.851064
81 A2G MBG 0.412698 0.851064
82 HS2 0.411765 0.8125
83 5AX 0.411765 0.866667
84 6ZC 0.409091 0.655738
85 LEC 0.409091 0.655738
86 GAL BGC NAG GAL 0.408451 0.888889
87 TCG 0.408451 0.689655
88 CTO TMX 0.408451 0.689655
89 NAG NAG NAG NAG NAG NAG NAG 0.407895 0.740741
90 BMA 0.404762 0.7
91 WOO 0.404762 0.7
92 ALL 0.404762 0.7
93 GLA 0.404762 0.7
94 MAN 0.404762 0.7
95 GAL 0.404762 0.7
96 GLC 0.404762 0.7
97 GXL 0.404762 0.7
98 GIV 0.404762 0.7
99 BGC 0.404762 0.7
100 NAG AMU 0.402778 0.8
101 NAG MUB 0.402778 0.8
102 A2G GAL FUC 0.4 0.869565
103 DR3 0.4 0.869565
104 NAG GAL FUC 0.4 0.869565
105 FUC GL0 A2G 0.4 0.869565
106 A2G GLA FUC 0.4 0.869565
107 FUC GAL A2G 0.4 0.869565
108 NGA GAL FUC 0.4 0.869565
109 FUC GLA A2G 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1G0V; Ligand: NAG; Similar sites found: 126
This union binding pocket(no: 1) in the query (biounit: 1g0v.bio3) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.0007471 0.41166 None
2 1PTR PRB 0.00001034 0.40094 None
3 3VPD BUA 0.0001358 0.46665 0.711744
4 4UOH ADP 0.00137 0.48458 1.3245
5 2V7T SAH 0.02491 0.46863 1.33779
6 2AEB ABH 0.006434 0.48779 1.5528
7 3U5S FAD 0.0142 0.43027 1.5873
8 3CL7 HYN 0.02923 0.42364 1.62338
9 1OMZ UD2 0.008067 0.47815 1.70648
10 3UH0 TSB 0.00003905 0.61089 1.82371
11 2YCJ C2F 0.004313 0.46767 1.84502
12 2G36 TRP 0.00006605 0.56275 2.12766
13 2WM1 13P 0.0006299 0.50167 2.12766
14 1KBJ FMN 0.003056 0.47966 2.12766
15 2BGM NAJ 0.01944 0.47379 2.15827
16 2BGM MAX 0.008778 0.45142 2.15827
17 2NW9 FT6 0.0009993 0.49399 2.28758
18 2QIA U20 0.0022 0.52611 2.29008
19 5YAS FAC 0.001493 0.4914 2.33463
20 2J8Z NAP 0.0003409 0.55922 2.43161
21 2BLE 5GP 0.001487 0.54219 2.43161
22 4LSJ LSJ 0.004655 0.45981 2.71318
23 2WQP WQP 0.0004319 0.54902 2.73556
24 4USQ FAD 0.005743 0.48994 2.73556
25 1UZN NAP 0.02709 0.4297 2.83401
26 2F7C CCU 0.0009894 0.48087 3.00429
27 3DAG FEG 0.0007738 0.5342 3.03951
28 1R37 ETX 0.0004676 0.50301 3.03951
29 4DXJ 0M9 0.0004776 0.50278 3.03951
30 1R37 NAD 0.01352 0.45217 3.03951
31 4DXJ IPE 0.01086 0.42855 3.03951
32 4DQ2 BTX 0.000758 0.53342 3.04878
33 2BZ1 TAU 0.00000523 0.49009 3.06122
34 1TDF NAP 0.006613 0.50538 3.16456
35 1TDF FAD 0.003939 0.50538 3.16456
36 3TKA CTN 0.0002442 0.49654 3.34347
37 3AHC TPP 0.02089 0.44483 3.34347
38 1O9U ADZ 0.00006989 0.40516 3.34347
39 1E7S NAP 0.006063 0.48728 3.42679
40 1IYE PGU 0.001593 0.50934 3.55987
41 3E4O SIN 0.009617 0.44424 3.60656
42 1JGS SAL 0.0001814 0.43338 3.62319
43 1P9P SAH 0.003379 0.48829 3.83142
44 1RY2 AMP 0.002086 0.49373 3.95137
45 2YVF NAD 0.04545 0.43056 3.95137
46 2YVF FAD 0.04456 0.43056 3.95137
47 3L24 GOA 0.0000134 0.42265 3.95137
48 4R33 SAH 0.0333 0.41279 4.25532
49 4R33 TRP 0.0333 0.41279 4.25532
50 1PDZ PGA 0.01263 0.41233 4.25532
51 4DVE BTN 0.0005572 0.50499 4.54545
52 2FPU HSO 0.002392 0.45394 4.54545
53 1V5F TPP 0.0485 0.466 4.55927
54 1V5F FAD 0.0485 0.466 4.55927
55 3BLI PYR 0.002394 0.45287 4.55927
56 3BLI ACO 0.01396 0.42461 4.55927
57 2F01 BTN 0.0002343 0.57805 4.72441
58 2F01 BTQ 0.01853 0.47133 4.72441
59 1FDJ 13P 0.0008994 0.48306 4.86322
60 1Y4Z PCI 0.001374 0.46174 4.86322
61 1FDJ 2FP 0.004568 0.44629 4.86322
62 1FDJ G3P 0.00162 0.43744 4.86322
63 4N02 FNR 0.006224 0.48448 5.04202
64 4GYW UDP 0.002475 0.50586 5.16717
65 2C31 ADP 0.03174 0.45131 5.16717
66 2C31 TZD 0.0323 0.45131 5.16717
67 3WJP ANP 0.01426 0.44624 5.16717
68 3PNL ADP 0.01189 0.43834 5.16717
69 1IS3 LAT 0.0006488 0.47293 5.18518
70 3C1O NAP 0.0008792 0.52344 5.29595
71 1PR9 NAP 0.00007431 0.61605 5.32787
72 3VHZ L2P GLC MAN SGA 0.004405 0.50543 5.47112
73 1R0X ATP 0.04177 0.42126 5.59441
74 4HVK PMP 0.0003502 0.52816 6.07903
75 2EFJ SAH 0.0003634 0.54109 6.45161
76 2EFJ 37T 0.004647 0.45753 6.45161
77 1RRC ADP 0.00713 0.45957 6.64452
78 1GAD NAD 0.001352 0.51641 6.68693
79 1X54 4AD 0.005734 0.47722 6.99088
80 3QDX A2G GAL 0.00004153 0.53465 6.99301
81 3QDW A2G 0.00000799 0.43868 6.99301
82 3QDX CBS 0.004936 0.43709 6.99301
83 3QDV A2G 0.00002137 0.42792 6.99301
84 3QDY A2G GAL 0.00001632 0.41353 6.99301
85 3QDT A2G GAL 0.00005214 0.4024 6.99301
86 3FPZ AHZ 0.01534 0.49316 7.05521
87 4G1V FAD 0.006806 0.48256 7.29483
88 1XE7 GUN 0.0001027 0.4074 7.38916
89 1H9G COA MYR 0.0195 0.40532 7.40741
90 3PAK MAN 0.004088 0.46392 7.43243
91 4TMK T5A 0.03825 0.45174 7.51174
92 4BAS GNP 0.00504 0.46474 7.53769
93 1XHL NDP 0.002466 0.51204 7.74411
94 1Q3Q ANP 0.009193 0.48624 8.20669
95 3SUC ATP 0.03301 0.45317 8.20669
96 3UBW 6SP 0.00001443 0.55642 8.42912
97 1SS4 CIT 0.00432 0.41635 8.49673
98 3F81 STT 0.00003585 0.40947 8.74317
99 3A8U PLP 0.0005339 0.55107 8.81459
100 3ZLM ANP 0.00009725 0.56088 9.42249
101 2FMD MAN MAN 0.000625 0.52161 10
102 2FWP CIT 0.003402 0.48103 10.3825
103 2XBP ATP 0.003759 0.47671 11.5044
104 2D37 NAD 0.0004964 0.54673 12.5
105 2D37 FMN 0.0004675 0.54673 12.5
106 4RNV HBA 0.001922 0.49917 12.9032
107 4RNV FMN 0.001844 0.49917 12.9032
108 2YD6 FLC 0.006856 0.40953 12.9032
109 1UWZ THU 0.001009 0.48304 13.2353
110 4OYA 1VE 0.01171 0.47658 13.6778
111 2W1A TSA 0.003578 0.46185 15.5556
112 1MG1 MAL 0.0001597 0.5581 16.129
113 3KJI ADP 0.01427 0.42459 16.129
114 2GDZ NAD 0.0008032 0.52672 17.603
115 2VWT PYR 0.0001199 0.53311 19.3548
116 2ZJ3 G6P 0.001059 0.49452 19.3548
117 3U7Y FLC 0.002832 0.41054 20.9524
118 2P1M IHP 0.002288 0.49238 25.8065
119 3FED BIX 0.007142 0.44309 25.8065
120 1YAG ATP 0.002834 0.48251 27.2
121 2FUE M1P 0.0004397 0.51185 32.2581
122 4LWA Q13 0.001887 0.52338 35.4839
123 2H6B 3C4 0.01035 0.47758 35.4839
124 2Q97 ATP 0.00582 0.46257 35.4839
125 1BTN I3P 0.001093 0.42645 38.7097
126 2PTZ PAH 0.01902 0.441 41.9355
Pocket No.: 2; Query (leader) PDB : 1G0V; Ligand: NAG; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1g0v.bio1) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1G0V; Ligand: NAG; Similar sites found: 20
This union binding pocket(no: 3) in the query (biounit: 1g0v.bio2) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q8H TF4 0.0000708 0.4129 2.43161
2 3DDN HPV 0.002011 0.45618 3.03951
3 2PAR TMP 0.004349 0.51019 3.48259
4 4A3X LAT 0.001714 0.46158 3.96476
5 3UDG TMP 0.00003641 0.41296 3.98671
6 1HFA PIO 0.000703 0.43767 4.15225
7 2DUA OXL 0.0006646 0.5271 5.17241
8 3VHZ SOG 0.003448 0.5213 5.47112
9 2VDJ HSE 0.000007559 0.41266 5.98007
10 3ICV NAG 0.01702 0.40202 6.01266
11 1XHL TNE 0.0003571 0.51727 7.74411
12 1UUY PPI 0.0001875 0.40196 8.38323
13 1SS4 GSH 0.003047 0.41025 8.49673
14 2FWP ICR 0.03335 0.44865 10.3825
15 1NU4 MLA 0.0002968 0.42526 11.3402
16 4WVJ MAL 0.018 0.42445 16.129
17 2W3L DRO 0.00009289 0.40877 16.6667
18 1TO9 HMH 0.003836 0.43925 19.3548
19 1JAC AMG 0.0003187 0.4036 25.5639
20 4JCA CIT 0.0001341 0.41513 25.8065
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