-->
Receptor
PDB id Resolution Class Description Source Keywords
4PQG 2 Å EC: 2.4.1.- CRYSTAL STRUCTURE OF THE PNEUMOCOCCAL O-GLCNAC TRANSFERASE G COMPLEX WITH UDP AND GLCNAC STREPTOCOCCUS PNEUMONIAE O-GLCNAC TRANSFERASE GT-B FOLD ROSSMANN FOLD GTFB TRANSF
Ref.: STRUCTURE OF A NOVEL O-LINKED N-ACETYL-D-GLUCOSAMIN (O-GLCNAC) TRANSFERASE, GTFA, REVEALS INSIGHTS INTO GLYCOSYLATION OF PNEUMOCOCCAL SERINE-RICH REPEAT AD J.BIOL.CHEM. V. 289 20898 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UDP B:601;
A:601;
Valid;
Valid;
none;
none;
submit data
404.161 C9 H14 N2 O12 P2 C1=CN...
NAG A:602;
B:602;
Valid;
Valid;
none;
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
4PQG 2 Å EC: 2.4.1.- CRYSTAL STRUCTURE OF THE PNEUMOCOCCAL O-GLCNAC TRANSFERASE G COMPLEX WITH UDP AND GLCNAC STREPTOCOCCUS PNEUMONIAE O-GLCNAC TRANSFERASE GT-B FOLD ROSSMANN FOLD GTFB TRANSF
Ref.: STRUCTURE OF A NOVEL O-LINKED N-ACETYL-D-GLUCOSAMIN (O-GLCNAC) TRANSFERASE, GTFA, REVEALS INSIGHTS INTO GLYCOSYLATION OF PNEUMOCOCCAL SERINE-RICH REPEAT AD J.BIOL.CHEM. V. 289 20898 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 4PQG - NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 4PQG - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4PQG - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UDP; Similar ligands found: 117
No: Ligand ECFP6 Tc MDL keys Tc
1 UDP 1 1
2 UTP 0.892308 1
3 UNP 0.8 0.970149
4 U5P 0.78125 0.984615
5 U 0.78125 0.984615
6 UPU 0.72973 0.940298
7 2KH 0.722222 0.970149
8 44P 0.720588 0.955882
9 UFM 0.717949 0.941176
10 GDU 0.717949 0.941176
11 URM 0.717949 0.927536
12 660 0.717949 0.927536
13 UPG 0.717949 0.941176
14 GUD 0.717949 0.941176
15 UDP UDP 0.714286 0.939394
16 UPP 0.705128 0.941176
17 UDH 0.705128 0.864865
18 U2F 0.691358 0.888889
19 UFG 0.691358 0.888889
20 UPF 0.691358 0.888889
21 UAD 0.670732 0.941176
22 UDX 0.670732 0.941176
23 3UC 0.658824 0.888889
24 USQ 0.654762 0.820513
25 UGB 0.654762 0.955224
26 UGA 0.654762 0.955224
27 G3N 0.647059 0.914286
28 UDM 0.636364 0.914286
29 URI 0.625 0.863636
30 UD1 0.622222 0.927536
31 UD2 0.622222 0.927536
32 Y6W 0.607143 0.888889
33 CDP 0.605263 0.942029
34 HP7 0.591398 0.941176
35 UD7 0.591398 0.927536
36 MJZ 0.585106 0.914286
37 IUG 0.583333 0.810127
38 F5G 0.578947 0.927536
39 12V 0.578947 0.901408
40 HWU 0.578947 0.901408
41 F5P 0.578947 0.914286
42 UD4 0.578947 0.914286
43 CJB 0.573529 0.820895
44 UDZ 0.571429 0.853333
45 DUD 0.571429 0.913043
46 UP5 0.571429 0.853333
47 U U 0.563218 0.955224
48 EPZ 0.56 0.914286
49 5GW 0.559524 0.942029
50 EPU 0.554455 0.901408
51 EEB 0.554455 0.901408
52 U3P 0.547945 0.939394
53 UA3 0.547945 0.939394
54 4TC 0.544554 0.831169
55 HF4 0.54321 0.942029
56 CTP 0.54321 0.942029
57 CSQ 0.531915 0.851351
58 CSV 0.531915 0.851351
59 DUT 0.52439 0.913043
60 4GW 0.516484 0.915493
61 UMA 0.513761 0.914286
62 U4S 0.513158 0.753425
63 U2P 0.506667 0.954545
64 U2S 0.5 0.767123
65 U3S 0.5 0.753425
66 PUP 0.48913 0.913043
67 U21 0.486957 0.810127
68 U20 0.486957 0.810127
69 U22 0.486957 0.790123
70 DKX 0.486486 0.746479
71 U1S 0.482759 0.75
72 A U 0.481132 0.805195
73 2QR 0.478632 0.822785
74 5FU 0.474359 0.914286
75 G U 0.472222 0.7875
76 8OD 0.47191 0.851351
77 C5G 0.468085 0.888889
78 7XL 0.465909 0.888889
79 U U U U 0.461538 0.940298
80 UMF 0.461538 0.857143
81 G8D 0.460674 0.855263
82 UTP U U U 0.456522 0.895522
83 2TU 0.452055 0.774648
84 4RA 0.451613 0.855263
85 C2G 0.450549 0.901408
86 DU 0.45 0.898551
87 UMP 0.45 0.898551
88 C 0.45 0.927536
89 CAR 0.45 0.927536
90 C5P 0.45 0.927536
91 UAG 0.448 0.864865
92 CDC 0.446809 0.777778
93 5BU 0.444444 0.914286
94 UD0 0.444444 0.844156
95 N3E 0.440476 0.733333
96 UC5 0.440476 0.9
97 UUA 0.438356 0.772727
98 DUP 0.431818 0.887324
99 2GW 0.431373 0.901408
100 M7G 0.430108 0.780488
101 CNU 0.428571 0.927536
102 CDM 0.427083 0.842105
103 H6Y 0.425532 0.851351
104 16B 0.421687 0.888889
105 S5P 0.419753 0.915493
106 8GT 0.419355 0.855263
107 CXY 0.418367 0.888889
108 UPA 0.418182 0.842105
109 U2G 0.410714 0.822785
110 U A A U 0.409836 0.842105
111 UML 0.408759 0.810127
112 UP6 0.407407 0.871429
113 M7M 0.40625 0.771084
114 1GW 0.40367 0.864865
115 BMP 0.402439 0.970149
116 APU 0.401786 0.828947
117 PMP UD1 0.401575 0.7875
Ligand no: 2; Ligand: NAG; Similar ligands found: 105
No: Ligand ECFP6 Tc MDL keys Tc
1 NGA 1 1
2 NAG 1 1
3 A2G 1 1
4 BM3 1 1
5 HSQ 1 1
6 NDG 1 1
7 BGN 0.638298 0.888889
8 SIZ 0.630435 0.906977
9 YX1 0.625 0.65
10 STZ 0.612245 0.65
11 4QY 0.591837 0.735849
12 BMX 0.591837 0.735849
13 16G 0.591837 0.735849
14 9C1 0.58 0.886364
15 SNG 0.5625 0.866667
16 NGS 0.54902 0.661017
17 NDG NAG 0.54386 0.833333
18 CBS 0.54386 0.833333
19 NAG GDL 0.54386 0.833333
20 CBS CBS 0.54386 0.833333
21 ASG 0.538462 0.661017
22 BG8 0.537037 0.906977
23 MAG 0.530612 0.909091
24 2F8 0.530612 0.909091
25 NDG GAL 0.517857 0.888889
26 NLC 0.517857 0.888889
27 GAL NDG 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 4UZ 0.508475 0.808511
32 NAG NAG NAG NAG NDG 0.508197 0.816327
33 NDG NAG NAG NAG 0.508197 0.816327
34 NAG NAG NDG 0.508197 0.816327
35 NAG NAG NDG NAG 0.508197 0.816327
36 CTO 0.508197 0.816327
37 NDG NAG NAG NDG 0.508197 0.816327
38 NAG NAG NAG NDG 0.508197 0.816327
39 NDG NAG NAG 0.508197 0.816327
40 NAG NAG NAG NAG NAG 0.508197 0.816327
41 NAG NAG NAG NAG NAG NAG 0.508197 0.816327
42 NAG NAG NAG NAG NAG NAG NAG NAG 0.508197 0.816327
43 MQG 0.5 0.698113
44 NBG 0.5 0.951219
45 GAL NGA 0.491228 0.888889
46 A2G GAL 0.491228 0.888889
47 GAL A2G 0.491228 0.888889
48 AMU 0.490909 0.930233
49 NG1 0.490566 0.754717
50 GN1 0.490566 0.754717
51 NAG GAL 0.474576 0.888889
52 GAL NAG 0.474576 0.888889
53 NAG FUC 0.474576 0.866667
54 NAG GAL NAG 0.455882 0.833333
55 3YW 0.448276 0.930233
56 GLA GAL NAG 0.446154 0.888889
57 MAN BMA NAG 0.446154 0.888889
58 NGA GAL 0.428571 0.869565
59 FUC GAL NAG 0.426471 0.869565
60 GAL NAG FUC 0.426471 0.869565
61 DR2 0.426471 0.869565
62 NAG GAL FUC 0.426471 0.869565
63 NDG GAL FUC 0.426471 0.869565
64 FUC GAL NDG 0.426471 0.869565
65 FUL GAL NAG 0.426471 0.869565
66 G6S NAG 0.426471 0.645161
67 TNR 0.42623 0.833333
68 GYU 0.42623 0.740741
69 GAL NGA A2G 0.424242 0.833333
70 NAG BDP 0.421875 0.851064
71 NAG MBG 0.419355 0.851064
72 NGA GAL BGC 0.41791 0.888889
73 NAG NDG 0.415385 0.784314
74 NAG NAG 0.415385 0.784314
75 AZC 0.415094 0.795918
76 SN5 SN5 0.412698 0.705882
77 A2G MBG 0.412698 0.851064
78 MBG A2G 0.412698 0.851064
79 HS2 0.411765 0.8125
80 5AX 0.411765 0.866667
81 NAG MAN BMA 0.411765 0.888889
82 6ZC 0.409091 0.655738
83 LEC 0.409091 0.655738
84 TCG 0.408451 0.689655
85 GAL BGC NAG GAL 0.408451 0.888889
86 NAG MAN 0.40625 0.851064
87 WOO 0.404762 0.7
88 MAN 0.404762 0.7
89 GAL 0.404762 0.7
90 BGC 0.404762 0.7
91 BMA 0.404762 0.7
92 GLA 0.404762 0.7
93 ALL 0.404762 0.7
94 GLC 0.404762 0.7
95 GXL 0.404762 0.7
96 GIV 0.404762 0.7
97 NAG AMU 0.402778 0.8
98 NAG MUB 0.402778 0.8
99 NAG A2G GAL 0.402778 0.833333
100 A2G GAL FUC 0.4 0.869565
101 FUC GLA A2G 0.4 0.869565
102 DR3 0.4 0.869565
103 A2G GLA FUC 0.4 0.869565
104 NGA GAL FUC 0.4 0.869565
105 FUC GAL A2G 0.4 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PQG; Ligand: UDP; Similar sites found with APoc: 81
This union binding pocket(no: 1) in the query (biounit: 4pqg.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 6GNF ADP 1.56556
2 5W8X UDP 1.57068
3 1XV5 UDP 1.74564
4 4A59 AMP 1.76125
5 4GYW UDP 2.15264
6 5BNW 12V 2.15264
7 6MA3 JAJ 2.15264
8 4N3A UDP 2.15264
9 5MST FUM 2.15264
10 1VKO NAD 2.15264
11 3H4T UDP 2.22772
12 1U1I NAD 2.29592
13 1RM0 D6P 2.34834
14 1RM0 NAI 2.34834
15 4X1T UDP 2.45098
16 2VCH UDP 2.5
17 4F97 GDP 2.61569
18 4G86 BNT 2.8169
19 2IV3 UDP 2.92398
20 2WTX VDO 2.95359
21 2WTX UDP 2.95359
22 1II5 GLU 3.00429
23 5YV5 ADP 3.13112
24 3OTI TYD 3.26633
25 3Q3H UDP 3.32681
26 1EM6 NBG 3.5225
27 4LH7 1X8 3.71517
28 1F6D UDP 3.7234
29 1RZU ADP 3.91753
30 5TIV A3P 3.95257
31 3KP6 SAL 3.97351
32 4YRY NAD 3.98551
33 1QM5 PLP 4.10959
34 5BYK OAQ 4.6332
35 5BYK A3P 4.6332
36 3RHZ UDP 4.71976
37 1UCD U5P 4.73684
38 5DQY BEZ 4.7619
39 6BJO DUY 4.8
40 2HQM FAD 4.80167
41 5JBX MLI 4.98084
42 4RIF 3R2 5.01319
43 4RKX 3S9 5.28376
44 2P3V SRT 5.46875
45 6EOM ALA LYS 5.65371
46 4XSU GLC 5.6701
47 4XSU UDP 5.6701
48 3S2U UD1 5.75342
49 1J39 UPG 6.26781
50 1H8P PC 6.42202
51 2RAB FAD 6.47948
52 2RAB NAD 6.47948
53 3ITJ CIT 6.50888
54 2XQO CTR 6.58436
55 3IAA TYD 7.45192
56 1RRV TYD 7.45192
57 3RSC TYD 7.46988
58 3OTH CLJ 8.73786
59 3OTH TYD 8.73786
60 5FII PHE 8.82353
61 2QZS ADP 9.27835
62 2QZS GLC 9.27835
63 2QZS 250 9.27835
64 2IW1 U2F 11.2299
65 4NES UDP 11.2299
66 3BF1 PAU 11.245
67 2XA2 UPG 11.7788
68 3OKP GDD 11.9289
69 5WBF LAC 12.5926
70 5LX9 OLB 12.7036
71 3CV3 UDP 13.0542
72 2GEK GDP 16.0099
73 2PKA BEN 20
74 3HBN UDP 23.7589
75 3OKA GDD 23.8095
76 1ZEI CRS 24.5283
77 2PZE ATP 27.0742
78 4X7R UDP 30.0203
79 4X7R 3YW 30.0203
80 4X7R NTO 30.0203
81 6EJI UD2 32.7078
Pocket No.: 2; Query (leader) PDB : 4PQG; Ligand: NAG; Similar sites found with APoc: 83
This union binding pocket(no: 2) in the query (biounit: 4pqg.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1B4B ARG None
2 1UDY CS8 1.26263
3 6GNF QPS 1.56556
4 6GNF GLC 1.56556
5 3E9I XAH 1.62272
6 3PFD FDA 1.78117
7 6GIU L69 1.80505
8 4L1F FAD 1.82768
9 4TXJ THM 2.02703
10 1XG5 NAP 2.15054
11 3NB0 G6P 2.15264
12 4XV1 904 2.39726
13 5FEU NAP 2.4055
14 4EN4 ATP 2.5641
15 4EN4 GT0 2.5641
16 4EN4 GT1 2.5641
17 4F97 VDO 2.61569
18 5FFF NAP 2.72374
19 4RM0 FUC NDG GAL 2.8481
20 4RM0 FUC NAG GAL 2.8481
21 5Z99 SLB 2.8866
22 2WTX UDP 2.95359
23 2WTX VDO 2.95359
24 4WB7 ATP 2.96296
25 1VL8 NAP 2.99625
26 1DQS NAD 3.05344
27 5KZD RCJ 3.07167
28 3VZS NAP 3.11284
29 1P1C SAH 3.13112
30 1KEV NDP 3.1339
31 4I42 1HA 3.15789
32 4QIJ 1HA 3.29341
33 4PXL NAD 3.32681
34 2AE2 PTO 3.46154
35 2AE2 NAP 3.46154
36 1EM6 NBG 3.5225
37 4I4Z 2NE 4
38 1QM5 GLC GLC GLC PO4 SGC GLC 4.10959
39 1QM5 PLP 4.10959
40 6H3O FAD 4.10959
41 3ETG NDP 4.10959
42 6CEP NAD 4.19162
43 6CEP OXM 4.19162
44 6CI9 NAP 4.2471
45 2RIF AMP 4.25532
46 4WOP CTP 4.44444
47 5N5U AMP 4.4586
48 1TUF AZ1 4.60829
49 3A6T 8OG 4.65116
50 2PID YSA 4.77528
51 2UZH CDP 4.84848
52 1E1O LYS 4.96032
53 5TPR NAD 5.18018
54 1T3Q MCN 5.35714
55 4XSU GLC 5.6701
56 4XSU UDP 5.6701
57 5LW0 AR6 6.06061
58 5Y6Q MCN 6.17284
59 1IIM TTP 6.50685
60 4YHQ G10 7.07071
61 5ODQ 9SB 7.14286
62 1O9W NAG 7.34463
63 5WHU SIA GAL GLC 7.38255
64 3KIF GDL 7.54717
65 4ZOH MCN 7.7381
66 3O26 NDP 8.03859
67 1PVS 7HP 8.15603
68 5Z2L NDP 8.57143
69 2QZS ADP 9.27835
70 2QZS GLC 9.27835
71 2QZS 250 9.27835
72 2IW1 U2F 11.2299
73 1AKY AP5 11.8182
74 4XB4 45D 11.8421
75 3A5Z KAA 12.0419
76 1W5F G2P 12.1813
77 1N62 MCN 17.4699
78 2NXE SAM 18.1102
79 3HRD MCN 21.25
80 4X7R UDP 30.0203
81 4X7R NTO 30.0203
82 4X7R 3YW 30.0203
83 6EJI UD2 32.7078
Pocket No.: 3; Query (leader) PDB : 4PQG; Ligand: NAG; Similar sites found with APoc: 29
This union binding pocket(no: 3) in the query (biounit: 4pqg.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2J3M ATP 1.36986
2 1SJD NPG 1.90217
3 6FHO FAD 2.00501
4 2F1K NAP 2.15054
5 3SSO SAH 2.34834
6 4RJK PYR 2.73973
7 1XXR MAN 3.10559
8 5UAV NDP 3.41615
9 5UAV TFB 3.41615
10 2P2V CSF 3.47222
11 1ZBQ NAD 3.66972
12 5YFT RI2 3.7037
13 1XHL NDP 3.7037
14 4USQ FAD 3.87812
15 4YDD MD1 4.2042
16 4YDD MGD 4.2042
17 4NBW NAD 4.89237
18 5TQZ GLC 5.33333
19 4IMG NGF 7.16724
20 5G5G MCN 7.42358
21 4Z24 FAD 7.82779
22 1QO8 FAD 8.02348
23 4MKF AP5 8.29493
24 4W6Z 8ID 8.35735
25 1YRO GDU 8.94309
26 4NU0 AP5 10.1382
27 5X0J SEP 11.5702
28 5X0J AMP 11.5702
29 3WUR O4B 15.2047
Pocket No.: 4; Query (leader) PDB : 4PQG; Ligand: UDP; Similar sites found with APoc: 8
This union binding pocket(no: 4) in the query (biounit: 4pqg.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3DLS ADP 3.91389
2 5N9X THR 4.30528
3 2W41 ADP 4.33925
4 3PN1 IVH 4.40252
5 5ENZ UDP 5.19481
6 4FE2 AIR 6.66667
7 2XCU C5P 12.0321
8 5TVF PUT 18.8235
Pocket No.: 5; Query (leader) PDB : 4PQG; Ligand: NAG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4pqg.bio3) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4PQG; Ligand: UDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4pqg.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4PQG; Ligand: UDP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4pqg.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4PQG; Ligand: NAG; Similar sites found with APoc: 6
This union binding pocket(no: 8) in the query (biounit: 4pqg.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1XUJ BOZ 2.24215
2 4JB1 NAP 3.23529
3 4JB1 FAD 3.23529
4 3QPB URA 4.60993
5 3FSM 2NC 6.89655
6 1PWB GLC 12.4294
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