Receptor
PDB id Resolution Class Description Source Keywords
3H21 2.32 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
B52 A:278;
B:278;
 Valid;
Valid;
 none;
none;
 ic50 = 19.8 uM
265.225 C10 H11 N5 O4 C[C@H...
SO4 A:279;
A:280;
A:281;
B:279;
B:280;
B:281;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 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 8 families.
1 4D8Z Kd = 0.51 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
2 4DB7 Kd = 0.273 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
3 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
4 4DAF Kd = 0.076 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 Kd = 110 nM 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 7 families.
1 4D8Z Kd = 0.51 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
2 4DB7 Kd = 0.273 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
3 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
4 4DAF Kd = 0.076 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 Kd = 110 nM 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 2 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 Kd = 0.51 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
15 4DB7 Kd = 0.273 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
16 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
17 4DAF Kd = 0.076 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 Kd = 110 nM 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 (2D)
Ligand no: 1; Ligand: B52; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 B52 1 1
2 Z17 0.666667 0.939394
3 0J4 0.441176 0.890625
Similar Ligands (3D)
Ligand no: 1; Ligand: B52; Similar ligands found: 198
No: Ligand Similarity coefficient
1 0J5 0.9495
2 HBI 0.9485
3 H4B 0.9434
4 H2B 0.9419
5 4AB 0.9414
6 B61 0.9359
7 H4B NO 0.9313
8 ZSP 0.9301
9 NEO 0.9269
10 8Y7 0.9260
11 NEU 0.9254
12 Z25 0.9252
13 BIO 0.9239
14 7AP 0.9210
15 NPX 0.9192
16 MPU 0.9175
17 LP8 0.9159
18 Y0V 0.9127
19 BHS 0.9100
20 3N1 0.9081
21 GW3 0.9079
22 NYJ 0.9056
23 5NN 0.9045
24 0OK 0.9043
25 0J2 0.9040
26 OA4 0.9036
27 3UG 0.9026
28 M3F 0.9019
29 1Q4 0.9017
30 9KZ 0.9011
31 E1K 0.9009
32 S0G 0.8989
33 2K8 0.8958
34 KP2 0.8956
35 NPS 0.8942
36 JOB 0.8935
37 V13 0.8931
38 5NS 0.8927
39 NAG 0.8919
40 92O 0.8915
41 BA5 0.8913
42 GEN 0.8907
43 7PJ 0.8895
44 6E8 0.8894
45 H5B 0.8889
46 JO5 0.8888
47 GI4 0.8886
48 DNA 0.8882
49 6EL 0.8881
50 5V7 0.8876
51 4KL 0.8867
52 96U 0.8867
53 96R 0.8862
54 X0T 0.8859
55 T1N 0.8853
56 L07 0.8851
57 3WJ 0.8843
58 SJK 0.8841
59 ZJB 0.8840
60 2AN 0.8840
61 AP6 0.8838
62 RH1 0.8838
63 C93 0.8830
64 ALR 0.8829
65 ADL 0.8828
66 KOM 0.8825
67 B56 0.8823
68 5WT 0.8820
69 9TF 0.8817
70 W23 0.8817
71 7L4 0.8814
72 68A 0.8811
73 PMP 0.8811
74 MNS 0.8811
75 4NR 0.8807
76 DY5 0.8807
77 EF2 0.8795
78 OAL 0.8793
79 AUE 0.8791
80 2LB 0.8791
81 Y70 0.8791
82 AUG 0.8782
83 VUP 0.8781
84 1QV 0.8781
85 Q0K 0.8778
86 8DA 0.8778
87 5I5 0.8775
88 0HY 0.8775
89 IQW 0.8770
90 EAE 0.8769
91 5AD 0.8769
92 THA 0.8768
93 GJP 0.8766
94 3TV 0.8766
95 Z21 0.8764
96 8HG 0.8763
97 YZ9 0.8761
98 N1E 0.8761
99 LOG 0.8760
100 OCZ 0.8754
101 BIE 0.8754
102 22L 0.8752
103 7M5 0.8746
104 LFN 0.8740
105 L3L 0.8739
106 BNX 0.8739
107 KMY 0.8738
108 89J 0.8736
109 2FD 0.8733
110 3AK 0.8730
111 H52 0.8729
112 CL9 0.8728
113 EV2 0.8728
114 3QI 0.8726
115 ONZ 0.8721
116 LZB 0.8720
117 S8A 0.8719
118 PLP 0.8719
119 TGW 0.8715
120 HA6 0.8714
121 DBS 0.8710
122 AC2 0.8709
123 537 0.8709
124 21D 0.8704
125 5F1 0.8704
126 RSV 0.8702
127 L1Q 0.8699
128 ADN 0.8699
129 QMS 0.8698
130 M77 0.8696
131 D87 0.8694
132 MUR 0.8694
133 CC5 0.8693
134 XG1 0.8692
135 3D1 0.8691
136 4RU 0.8687
137 3L1 0.8687
138 PH2 0.8679
139 22T 0.8675
140 GMP 0.8674
141 NLA 0.8673
142 0GA 0.8672
143 JAK 0.8671
144 MDR 0.8669
145 TXW 0.8666
146 HHS 0.8663
147 LZ2 0.8661
148 HHR 0.8656
149 2GQ 0.8652
150 C09 0.8649
151 657 0.8648
152 LVY 0.8647
153 F95 0.8645
154 5WS 0.8643
155 JYE 0.8639
156 7PS 0.8638
157 EYM 0.8635
158 GNG 0.8633
159 0FR 0.8628
160 27B 0.8627
161 X04 0.8625
162 EYY 0.8625
163 FM1 0.8622
164 3WN 0.8622
165 3WO 0.8622
166 3Y7 0.8618
167 IBM 0.8617
168 WV7 0.8616
169 F5C 0.8615
170 AQN 0.8612
171 CU8 0.8609
172 GDL 0.8608
173 EST 0.8608
174 96Z 0.8608
175 2FA 0.8604
176 D64 0.8603
177 0FK 0.8603
178 K68 0.8601
179 FMC 0.8596
180 4VS 0.8593
181 6CR 0.8592
182 MS0 0.8591
183 6QT 0.8590
184 3BH 0.8590
185 CHQ 0.8584
186 B0K 0.8581
187 CUH 0.8577
188 XYA 0.8575
189 B2L 0.8570
190 JOH 0.8561
191 8P6 0.8556
192 EQU 0.8556
193 EUH 0.8554
194 FTU 0.8552
195 5OF 0.8543
196 SYE 0.8530
197 MG7 0.8523
198 EYA 0.8519
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3h22.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3h22.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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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