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Receptor
PDB id Resolution Class Description Source Keywords
3H22 2.4 Å EC: 2.5.1.15 STRUCTURAL STUDIES OF PTERIN-BASED INHIBITORS OF DIHYDROPTER SYNTHASE BACILLUS ANTHRACIS STR. A2012 ANTHRACIS FOLATE BIOSYNTHESIS DIHYDROPTEROATE PTERINE TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL STUDIES OF PTERIN-BASED INHIBITORS OF DIHYDROPTEROATE SYNTHASE. J.MED.CHEM. V. 53 166 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B53 A:901;
B:902;
Valid;
Valid;
none;
none;
ic50 = 8 uM
155.115 C4 H5 N5 O2 C1(=C...
SO4 A:278;
A:279;
A:280;
A:281;
B:278;
B:279;
B:280;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3H22 2.4 Å EC: 2.5.1.15 STRUCTURAL STUDIES OF PTERIN-BASED INHIBITORS OF DIHYDROPTER SYNTHASE BACILLUS ANTHRACIS STR. A2012 ANTHRACIS FOLATE BIOSYNTHESIS DIHYDROPTEROATE PTERINE TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL STUDIES OF PTERIN-BASED INHIBITORS OF DIHYDROPTEROATE SYNTHASE. J.MED.CHEM. V. 53 166 2010
Members (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4D8Z ic50 = 57 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
2 4DB7 ic50 = 36 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
3 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
4 4DAF ic50 = 11 uM 0J4 C9 H9 N5 O4 C[C@H](C1=....
5 3H22 ic50 = 8 uM B53 C4 H5 N5 O2 C1(=C(N=C(....
6 4NIL - 2O8 C8 H6 F3 N O S c1cc(ccc1C....
7 1TX2 - 680 C5 H7 N5 O3 CNC1=C(C(=....
8 1TWW - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
9 3TYE - XHP C7 H7 N5 O C=C1CN=C2C....
10 3H2M ic50 = 215 uM B61 C11 H17 N5 O2 CC(C)(CC1=....
11 3H24 - B55 C5 H5 N5 O S c12c([nH]c....
12 3TYC - XHP C7 H7 N5 O C=C1CN=C2C....
13 3H2F ic50 = 86.7 uM B60 C7 H9 N5 O CN1CC=NC2=....
14 1TX0 - PT1 C14 H12 N6 O3 c1cc(ccc1C....
15 3H21 ic50 = 19.8 uM B52 C10 H11 N5 O4 C[C@H](C1=....
16 4D9P ic50 = 145 uM Z17 C11 H13 N5 O4 C[C@H](CC(....
17 3H26 ic50 = 32.4 uM B56 C8 H9 N5 O3 CN1CC(=NC2....
18 3TYD - XHP C7 H7 N5 O C=C1CN=C2C....
19 4DAI ic50 = 18 uM 0J5 C8 H7 N5 O4 C(C1=NNC2=....
20 4NHV - 2O6 C8 H5 F3 N2 O c1cc2c(cc1....
21 3H2N ic50 = 212.6 uM B62 C7 H11 N5 O C[C@@H]1CN....
22 4NL1 - Z13 C16 H11 F6 N c1cc(ccc1C....
23 3H23 ic50 = 19.3 uM B54 C14 H15 N5 O5 c1cc(ccc1C....
24 3H2A ic50 = 108.9 uM B57 C4 H5 N5 O3 C1(=C(N=C(....
25 4NIR - 6DH C11 H11 F3 N2 O c1cc2c(cc1....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4D8Z ic50 = 57 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
2 4DB7 ic50 = 36 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
3 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
4 4DAF ic50 = 11 uM 0J4 C9 H9 N5 O4 C[C@H](C1=....
5 3H22 ic50 = 8 uM B53 C4 H5 N5 O2 C1(=C(N=C(....
6 4NIL - 2O8 C8 H6 F3 N O S c1cc(ccc1C....
7 1TX2 - 680 C5 H7 N5 O3 CNC1=C(C(=....
8 1TWW - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
9 3TYE - XHP C7 H7 N5 O C=C1CN=C2C....
10 3H2M ic50 = 215 uM B61 C11 H17 N5 O2 CC(C)(CC1=....
11 3H24 - B55 C5 H5 N5 O S c12c([nH]c....
12 3TYC - XHP C7 H7 N5 O C=C1CN=C2C....
13 3H2F ic50 = 86.7 uM B60 C7 H9 N5 O CN1CC=NC2=....
14 1TX0 - PT1 C14 H12 N6 O3 c1cc(ccc1C....
15 3H21 ic50 = 19.8 uM B52 C10 H11 N5 O4 C[C@H](C1=....
16 4D9P ic50 = 145 uM Z17 C11 H13 N5 O4 C[C@H](CC(....
17 3H26 ic50 = 32.4 uM B56 C8 H9 N5 O3 CN1CC(=NC2....
18 3TYD - XHP C7 H7 N5 O C=C1CN=C2C....
19 4DAI ic50 = 18 uM 0J5 C8 H7 N5 O4 C(C1=NNC2=....
20 4NHV - 2O6 C8 H5 F3 N2 O c1cc2c(cc1....
21 3H2N ic50 = 212.6 uM B62 C7 H11 N5 O C[C@@H]1CN....
22 4NL1 - Z13 C16 H11 F6 N c1cc(ccc1C....
23 3H23 ic50 = 19.3 uM B54 C14 H15 N5 O5 c1cc(ccc1C....
24 3H2A ic50 = 108.9 uM B57 C4 H5 N5 O3 C1(=C(N=C(....
25 4NIR - 6DH C11 H11 F3 N2 O c1cc2c(cc1....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1AJ0 - SAN C6 H8 N2 O2 S c1cc(ccc1N....
2 5U10 - PT1 C14 H12 N6 O3 c1cc(ccc1C....
3 5U0W - 9MG C6 H7 N5 O Cn1cnc2c1n....
4 5U0V - 7VJ C5 H7 N5 O2 CNC1=C(C(=....
5 5U14 - 7PV C13 H14 N6 O3 S2 c1cc(ccc1C....
6 5U0Z - 7PM C13 H11 N5 O3 S c1ccc(cc1)....
7 5V7A - 8Y7 C8 H9 N5 O3 S Cn1c2c(nc1....
8 5U0Y - 7PJ C7 H7 N5 O3 S C(C(=O)O)S....
9 5V79 - 8Y4 C14 H14 N6 O2 S Cn1c2c(nc1....
10 5U13 - YH5 C14 H13 N5 O3 S COc1ccc(cc....
11 5U11 - 7PS C8 H10 N6 O2 S CNC(=O)CSc....
12 5U12 - 5RU C12 H10 F N5 O S c1ccc(c(c1....
13 1AJ2 - 2PH C7 H11 N5 O8 P2 C1C(=NC2=C....
14 4D8Z ic50 = 57 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
15 4DB7 ic50 = 36 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
16 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
17 4DAF ic50 = 11 uM 0J4 C9 H9 N5 O4 C[C@H](C1=....
18 3H22 ic50 = 8 uM B53 C4 H5 N5 O2 C1(=C(N=C(....
19 4NIL - 2O8 C8 H6 F3 N O S c1cc(ccc1C....
20 1TX2 - 680 C5 H7 N5 O3 CNC1=C(C(=....
21 1TWW - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
22 3TYE - XHP C7 H7 N5 O C=C1CN=C2C....
23 3H2M ic50 = 215 uM B61 C11 H17 N5 O2 CC(C)(CC1=....
24 3H24 - B55 C5 H5 N5 O S c12c([nH]c....
25 3TYC - XHP C7 H7 N5 O C=C1CN=C2C....
26 3H2F ic50 = 86.7 uM B60 C7 H9 N5 O CN1CC=NC2=....
27 1TX0 - PT1 C14 H12 N6 O3 c1cc(ccc1C....
28 3H21 ic50 = 19.8 uM B52 C10 H11 N5 O4 C[C@H](C1=....
29 4D9P ic50 = 145 uM Z17 C11 H13 N5 O4 C[C@H](CC(....
30 3H26 ic50 = 32.4 uM B56 C8 H9 N5 O3 CN1CC(=NC2....
31 3TYD - XHP C7 H7 N5 O C=C1CN=C2C....
32 4DAI ic50 = 18 uM 0J5 C8 H7 N5 O4 C(C1=NNC2=....
33 4NHV - 2O6 C8 H5 F3 N2 O c1cc2c(cc1....
34 3H2N ic50 = 212.6 uM B62 C7 H11 N5 O C[C@@H]1CN....
35 4NL1 - Z13 C16 H11 F6 N c1cc(ccc1C....
36 3H23 ic50 = 19.3 uM B54 C14 H15 N5 O5 c1cc(ccc1C....
37 3H2A ic50 = 108.9 uM B57 C4 H5 N5 O3 C1(=C(N=C(....
38 4NIR - 6DH C11 H11 F3 N2 O c1cc2c(cc1....
39 1EYE - PMM C7 H8 N5 O5 P c1c(nc2c(n....
40 1AD4 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
41 6CLV - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
42 2VEG - PMM C7 H8 N5 O5 P c1c(nc2c(n....
43 3TYZ - PAB C7 H7 N O2 c1cc(ccc1C....
44 3TZF - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
45 5JQ9 - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
46 2Y5S - 78H C14 H14 N6 O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B53; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 B53 1 1
2 7VJ 0.487805 0.961538
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3H22; Ligand: B53; Similar sites found with APoc: 133
This union binding pocket(no: 1) in the query (biounit: 3h22.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3I8T LBT 1.21951
2 5O5Y GLC 1.3468
3 1UJP CIT 1.47601
4 4XP7 FNR 1.6835
5 1PN0 FAD 1.6835
6 2IID FAD 1.6835
7 2G50 PYR 1.6835
8 1PN0 IPH 1.6835
9 4PTN GXV 2.0202
10 2FB3 GTP 2.0202
11 2Q3R FMN 2.0202
12 4XMF HSM 2.17391
13 4GJ3 0XP 2.31788
14 1SJD NPG 2.3569
15 3EPO MP5 2.3569
16 5GLT BGC GAL NAG GAL 2.46479
17 3E7O 35F 2.6936
18 1P0F NAP 2.6936
19 6BKA FMN 2.6936
20 1ICP FMN 2.6936
21 1X1Z BMP 2.77778
22 1M5W DXP 2.88066
23 3WDX BGC BGC GLC 3.0303
24 3R1Z ALA DGL 3.0303
25 2Q3O FMN 3.0303
26 1LOR BMP 3.07018
27 1TKK ALA GLU 3.367
28 6F3M ADN 3.367
29 4KCT PYR 3.367
30 4WO4 JLS 3.67347
31 1REQ DCA 3.7037
32 2XIQ MLC 3.7037
33 3L9R L9Q 3.88693
34 3FYP PEP 3.92857
35 3FSM 2NC 3.94089
36 3KA2 2NC 3.94089
37 6AM8 PLT 4.0404
38 5WAN FMN 4.0404
39 3B1Q NOS 4.0404
40 1PVN MZP 4.0404
41 2AL2 PEP 4.0404
42 4R3U 3KK 4.0404
43 4R3U 3HC 4.0404
44 1LBF 137 4.04858
45 1W3T 3GR 4.08163
46 2Z77 NCA 4.31655
47 1V8B ADN 4.3771
48 3NJ4 AFX 4.3771
49 1KBJ FMN 4.7138
50 3OZ2 OZ2 4.7138
51 1KBI FMN 4.7138
52 3NW7 LGV 4.7138
53 1ZB6 GST 4.7138
54 1O68 KIV 4.72727
55 5K8S CMP 4.72973
56 1MH5 HAL 4.78261
57 4B1L FRU 4.84848
58 4WVW SLT 4.86111
59 2QX0 PH2 5.03145
60 1DZK PRZ 5.09554
61 1M3U KPL 5.30303
62 4C1K PEP 5.34351
63 4S3F 43W 5.38721
64 5G3U ITW 5.38721
65 1YQS BSA 5.38721
66 3ATY FMN 5.72391
67 4O4K 2PK 5.72391
68 1VEM GLC GLC 5.72391
69 1OFD FMN 5.72391
70 2TPS TPS 5.72687
71 4OMJ 2TX 5.7554
72 1A78 TDG 5.97015
73 4S00 AKR 6.39731
74 2Q8Z NUP 6.39731
75 1Y7P RIP 6.72646
76 2VQ5 HBA 6.96517
77 5L2R MLA 7.07071
78 5VSM 5AD 7.07071
79 5VSM MET 7.07071
80 2C6Q NDP 7.07071
81 2CET PGI 7.07071
82 3MF2 AMP 7.07071
83 4O1F THG 7.24138
84 3GZ8 APR 7.40741
85 4MNS 2AX 7.54717
86 4ZSI GLP 7.60234
87 1TIW FAD 8.08081
88 1TIW TFB 8.08081
89 4EAY CS2 8.08081
90 5G48 1FL 8.08081
91 5UXM PEP 8.41751
92 4S28 AIR 8.41751
93 4S28 SAH 8.41751
94 3BGD PM6 8.46154
95 5ZMY TAR 8.75421
96 3DG6 MUC 8.75421
97 4WW8 VD9 8.75421
98 3WUC GLC GAL 8.75912
99 2E56 MYR 9.02778
100 3GGU 017 9.09091
101 5T9C G3P 9.32836
102 5OD2 GLC 9.76431
103 3CTL S6P 10.3896
104 2RDT FMN 10.4377
105 3TFC PEP 10.4377
106 5F2T PLM 10.4377
107 2GVJ DGB 10.4377
108 1Q6D GLC GLC 10.7744
109 4POJ 2VP 10.8225
110 1KGI T4A 11.0236
111 2ZE3 AKG 11.2727
112 5E2N V14 11.7871
113 3T7V MD0 12.4579
114 2WQP WQP 12.7946
115 5HA0 LTD 12.8205
116 5H9Q TD2 12.9032
117 5EZU MYR 13.4831
118 4K55 H6P 13.7097
119 1OLM VTQ 13.8047
120 2NX1 PEP 14.2322
121 2NX1 RP5 14.2322
122 1RZM PEP 14.4781
123 3W9Z FMN 14.8148
124 2P8B NSK 15.8249
125 5NLD LBT 15.8273
126 3B0P FMN 17.5084
127 2YCJ C2F 20.2952
128 3N8K D1X 21.5116
129 3DER ALA LYS 21.8855
130 4A3U FMN 24.9158
131 6DVH FMN 28.2828
132 5VOP C2F 29.7297
133 2E7F C2F 31.6794
Pocket No.: 2; Query (leader) PDB : 3H22; Ligand: B53; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3h22.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3H22; Ligand: B53; Similar sites found with APoc: 49
This union binding pocket(no: 3) in the query (biounit: 3h22.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3SAO DBH None
2 6A63 LAT 1.44928
3 2D6M LBT 1.88679
4 1AL8 FMN 2.0202
5 1QKQ MAN 2.11268
6 5BOE PEP 2.3569
7 4KYS VIB 2.3569
8 3CV2 OXL 2.6936
9 1O5Q PYR 2.6936
10 6HTO 5AD 2.6936
11 6HTO MET 2.6936
12 4RD0 GDP 2.6936
13 1GZ6 NAI 2.6936
14 2V5K OXM 2.78746
15 3WUD GLC GAL 2.94118
16 1KKR 2AS 3.0303
17 3VSV XYP 3.0303
18 1ZBQ NAD 3.0303
19 3VV1 GAL FUC 3.125
20 2EV9 SKM 3.367
21 5X7Q GLC GLC GLC GLC GLC 3.7037
22 5X7Q GLC GLC GLC GLC 3.7037
23 4ZWP M44 3.7037
24 1IZC PYR 4.0404
25 5K21 6QF 4.25532
26 5DEP UD1 4.26357
27 3HQP OXL 4.3771
28 1TB3 FMN 4.3771
29 3GE7 AFQ 5.38721
30 4YRD 3IT 6.06061
31 4IP7 FLC 6.39731
32 4L80 OXL 7.07071
33 4RW3 IPD 7.07071
34 4NNB OAA 7.07071
35 4LIT AKG 7.07071
36 2VWT PYR 7.11611
37 5GP0 GPP 7.38255
38 5D6T NGA 7.72059
39 1P7T PYR 8.75421
40 3ZXE PGZ 9.02256
41 2BEK ATP 9.33852
42 1XIM XYL 9.42761
43 4NMC 2OP 10.101
44 4NMC FAD 10.101
45 3KFF XBT 11.1111
46 3KFF ZBT 11.1111
47 3A76 SPD 11.9318
48 4UCF GLA 12.1212
49 5WS9 OXL 12.7946
Pocket No.: 4; Query (leader) PDB : 3H22; Ligand: B53; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3h22.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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