Receptor
PDB id Resolution Class Description Source Keywords
4D9P 2.26 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF B. ANTHRACIS DHPS WITH COMPOUND 17 BACILLUS ANTHRACIS TIM BARREL TRANSFERASE DHPS INHIBITORS PABA PTERIN DHPPTRANSFERASE-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
SO4 A:301;
A:302;
A:303;
A:304;
A:305;
B:301;
B:302;
B:303;
B:304;
B:305;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
Z17 A:306;
B:306;
 Valid;
Valid;
 none;
none;
 ic50 = 145 uM
279.252 C11 H13 N5 O4 C[C@H...
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: Z17; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 Z17 1 1
2 B52 0.666667 0.939394
3 0J2 0.478873 0.884058
Similar Ligands (3D)
Ligand no: 1; Ligand: Z17; Similar ligands found: 92
No: Ligand Similarity coefficient
1 0HY 0.9542
2 Z25 0.9526
3 NEU 0.9231
4 0J4 0.9207
5 OA4 0.9151
6 0J5 0.9127
7 PMM 0.9123
8 NEO 0.9110
9 HBI 0.9094
10 MPU 0.9087
11 9KZ 0.9078
12 UN9 0.9038
13 BIO 0.9027
14 B61 0.9015
15 ZSP 0.9010
16 H2B 0.8996
17 4AB 0.8983
18 H4B 0.8981
19 2AX 0.8969
20 8Y7 0.8960
21 GJW 0.8935
22 5XL 0.8928
23 GMP 0.8922
24 5FD 0.8919
25 X0T 0.8897
26 FMC 0.8893
27 TBN 0.8887
28 M9K 0.8884
29 V13 0.8882
30 GW3 0.8873
31 GNG 0.8862
32 NOS 0.8850
33 HC8 0.8839
34 7AP 0.8838
35 E1N 0.8817
36 EB5 0.8814
37 ADN 0.8813
38 8OX 0.8807
39 NPS 0.8807
40 8DA 0.8806
41 EYY 0.8798
42 QNM 0.8791
43 0GA 0.8789
44 FMB 0.8782
45 LP8 0.8782
46 MDR 0.8779
47 MQU 0.8769
48 1CE 0.8767
49 22T 0.8766
50 CL9 0.8763
51 NPX 0.8763
52 8HG 0.8759
53 3D1 0.8758
54 CDY 0.8757
55 SDN 0.8757
56 3AD 0.8752
57 TRP 0.8749
58 1Q4 0.8741
59 3QI 0.8738
60 5WS 0.8735
61 7PJ 0.8728
62 5F1 0.8725
63 3TV 0.8722
64 OAL 0.8715
65 5AD 0.8712
66 D87 0.8710
67 DT9 0.8706
68 DBS 0.8706
69 RAB 0.8700
70 3L1 0.8696
71 ALR 0.8670
72 3UG 0.8651
73 T1N 0.8646
74 SNI 0.8639
75 K7H 0.8631
76 RVD 0.8629
77 JO5 0.8627
78 14Z 0.8624
79 BA5 0.8624
80 4QY 0.8615
81 FSU 0.8610
82 EAE 0.8606
83 TOL 0.8584
84 WV7 0.8582
85 THM 0.8564
86 H52 0.8550
87 PYU 0.8543
88 4B0 0.8534
89 NOC 0.8534
90 ARJ 0.8534
91 SCE 0.8531
92 X04 0.8517
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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