Receptor
PDB id Resolution Class Description Source Keywords
4D8Z 2.2 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF B. ANTHRACIS DHPS WITH COMPOUND 24 BACILLUS ANTHRACIS TIM BARREL DHPS DHPS INHIBITORS TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED DESIGN OF NOVEL PYRIMIDO[4,5-C]PYRI DERIVATIVES AS DIHYDROPTEROATE SYNTHASE INHIBITORS INCREASED AFFINITY. CHEMMEDCHEM V. 7 861 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0J2 A:305;
B:306;
 Valid;
Valid;
 none;
none;
 Kd = 0.51 uM
265.225 C10 H11 N5 O4 C[C@H...
SO4 A:301;
A:302;
A:303;
A:304;
B:301;
B:302;
B:303;
B:304;
B:305;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
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 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: 0J2; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 0J2 1 1
2 0HY 0.721311 0.911765
3 0J4 0.633333 0.921875
4 0J5 0.5 0.924242
5 Z17 0.478873 0.884058
6 Z25 0.477612 0.925373
Similar Ligands (3D)
Ligand no: 1; Ligand: 0J2; Similar ligands found: 150
No: Ligand Similarity coefficient
1 NEU 0.9528
2 MPU 0.9392
3 UN9 0.9276
4 BIO 0.9262
5 7AP 0.9250
6 HBI 0.9212
7 NEO 0.9190
8 PMM 0.9165
9 9KZ 0.9155
10 8Y7 0.9078
11 JOB 0.9052
12 NPS 0.9048
13 KLV 0.9041
14 B52 0.9040
15 27M 0.9026
16 7PJ 0.9007
17 GJW 0.9006
18 H2B 0.9002
19 7PS 0.8983
20 BHS 0.8980
21 B61 0.8978
22 LP8 0.8975
23 ZSP 0.8965
24 MUX 0.8959
25 0GA 0.8957
26 V13 0.8956
27 5WS 0.8949
28 4AB 0.8947
29 TRP 0.8943
30 MQU 0.8942
31 NPX 0.8939
32 1CE 0.8936
33 GW3 0.8934
34 TCR 0.8933
35 EYY 0.8932
36 X0T 0.8926
37 Q5M 0.8919
38 K7H 0.8899
39 DBS 0.8898
40 M9K 0.8895
41 T1N 0.8891
42 GNG 0.8883
43 UAY 0.8883
44 3D1 0.8879
45 MDR 0.8874
46 P1J 0.8871
47 3SU 0.8871
48 3L1 0.8867
49 N18 0.8855
50 EYM 0.8854
51 3TV 0.8843
52 SDN 0.8833
53 D87 0.8831
54 3AD 0.8830
55 RVD 0.8828
56 FT6 0.8817
57 GZV 0.8817
58 92O 0.8812
59 3N1 0.8809
60 5FD 0.8809
61 QNM 0.8808
62 CHQ 0.8806
63 GNV 0.8806
64 SJK 0.8803
65 0LA 0.8802
66 EB5 0.8801
67 GXG 0.8799
68 WG8 0.8799
69 CTE 0.8797
70 1BW 0.8796
71 FMC 0.8794
72 39Z 0.8776
73 14Z 0.8772
74 L07 0.8766
75 2L2 0.8765
76 DT7 0.8764
77 OAL 0.8759
78 6ZW 0.8758
79 JTA 0.8758
80 CC5 0.8757
81 D1Y 0.8750
82 VCE 0.8749
83 5ER 0.8748
84 22T 0.8748
85 B2E 0.8747
86 1Q4 0.8747
87 2FA 0.8745
88 CL9 0.8745
89 RVB 0.8743
90 CDY 0.8736
91 78P 0.8729
92 8OX 0.8728
93 CX4 0.8725
94 RKY 0.8723
95 DT9 0.8722
96 E1N 0.8720
97 5F1 0.8719
98 C09 0.8719
99 NIY 0.8717
100 FSU 0.8712
101 NOS 0.8709
102 R4E 0.8707
103 3G3 0.8706
104 XG1 0.8703
105 EF2 0.8697
106 ADN 0.8696
107 3UG 0.8695
108 TGW 0.8683
109 5AD 0.8683
110 Y70 0.8682
111 6BC 0.8682
112 5WK 0.8680
113 ALR 0.8678
114 5SJ 0.8677
115 3AK 0.8676
116 QMR 0.8676
117 JO5 0.8670
118 3QI 0.8667
119 F4U 0.8662
120 6MD 0.8650
121 ZYV 0.8648
122 GXD 0.8647
123 EYJ 0.8645
124 1OT 0.8644
125 RPN 0.8640
126 B5A 0.8638
127 7D7 0.8637
128 D80 0.8633
129 68A 0.8629
130 SCE 0.8623
131 46M 0.8622
132 Q9P 0.8608
133 MPP 0.8599
134 WV7 0.8597
135 4B0 0.8596
136 5M2 0.8589
137 8CS 0.8586
138 JOH 0.8577
139 GNR 0.8571
140 FCW 0.8568
141 GI2 0.8564
142 AJD 0.8563
143 EQA 0.8557
144 HNT 0.8555
145 THM 0.8549
146 XYP XIF 0.8541
147 30A 0.8534
148 RDT 0.8525
149 4BX 0.8519
150 XY2 0.8518
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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