Receptor
PDB id Resolution Class Description Source Keywords
1AJ0 2 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF E. COLI DIHYDROPTE SYNTHASE ESCHERICHIA COLI ANTIBIOTIC RESISTANCE TRANSFERASE FOLATE BIOSYNTHESIS S
Ref.: CRYSTAL STRUCTURE OF THE ANTI-BACTERIAL SULFONAMIDE TARGET DIHYDROPTEROATE SYNTHASE. NAT.STRUCT.BIOL. V. 4 490 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PH2 A:559;
Valid;
none;
submit data
195.179 C7 H9 N5 O2 C1C(=...
SAN A:561;
Valid;
none;
submit data
172.205 C6 H8 N2 O2 S c1cc(...
SO4 A:284;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1AJ0 2 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF A TERNARY COMPLEX OF E. COLI DIHYDROPTE SYNTHASE ESCHERICHIA COLI ANTIBIOTIC RESISTANCE TRANSFERASE FOLATE BIOSYNTHESIS S
Ref.: CRYSTAL STRUCTURE OF THE ANTI-BACTERIAL SULFONAMIDE TARGET DIHYDROPTEROATE SYNTHASE. NAT.STRUCT.BIOL. V. 4 490 1997
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1AJ0 - SAN C6 H8 N2 O2 S c1cc(ccc1N....
2 1AJ2 - 2PH C7 H11 N5 O8 P2 C1C(=NC2=C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1AJ0 - SAN C6 H8 N2 O2 S c1cc(ccc1N....
2 1AJ2 - 2PH C7 H11 N5 O8 P2 C1C(=NC2=C....
3 3TYZ - PAB C7 H7 N O2 c1cc(ccc1C....
4 3TZF - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
5 5JQ9 - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
50% Homology Family (34)
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 1AJ2 - 2PH C7 H11 N5 O8 P2 C1C(=NC2=C....
3 4D8Z ic50 = 57 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
4 4DB7 ic50 = 36 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
5 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
6 4DAF ic50 = 11 uM 0J4 C9 H9 N5 O4 C[C@H](C1=....
7 3H22 ic50 = 8 uM B53 C4 H5 N5 O2 C1(=C(N=C(....
8 4NIL - 2O8 C8 H6 F3 N O S c1cc(ccc1C....
9 1TX2 - 680 C5 H7 N5 O3 CNC1=C(C(=....
10 1TWW - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
11 3TYE - XHP C7 H7 N5 O C=C1CN=C2C....
12 3H2M ic50 = 215 uM B61 C11 H17 N5 O2 CC(C)(CC1=....
13 3H24 - B55 C5 H5 N5 O S c12c([nH]c....
14 3TYC - XHP C7 H7 N5 O C=C1CN=C2C....
15 3H2F ic50 = 86.7 uM B60 C7 H9 N5 O CN1CC=NC2=....
16 1TX0 - PT1 C14 H12 N6 O3 c1cc(ccc1C....
17 3H21 ic50 = 19.8 uM B52 C10 H11 N5 O4 C[C@H](C1=....
18 4D9P ic50 = 145 uM Z17 C11 H13 N5 O4 C[C@H](CC(....
19 3H26 ic50 = 32.4 uM B56 C8 H9 N5 O3 CN1CC(=NC2....
20 3TYD - XHP C7 H7 N5 O C=C1CN=C2C....
21 4DAI ic50 = 18 uM 0J5 C8 H7 N5 O4 C(C1=NNC2=....
22 4NHV - 2O6 C8 H5 F3 N2 O c1cc2c(cc1....
23 3H2N ic50 = 212.6 uM B62 C7 H11 N5 O C[C@@H]1CN....
24 4NL1 - Z13 C16 H11 F6 N c1cc(ccc1C....
25 3H23 ic50 = 19.3 uM B54 C14 H15 N5 O5 c1cc(ccc1C....
26 3H2A ic50 = 108.9 uM B57 C4 H5 N5 O3 C1(=C(N=C(....
27 4NIR - 6DH C11 H11 F3 N2 O c1cc2c(cc1....
28 1EYE - PMM C7 H8 N5 O5 P c1c(nc2c(n....
29 1AD4 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
30 2VEG - PMM C7 H8 N5 O5 P c1c(nc2c(n....
31 3TYZ - PAB C7 H7 N O2 c1cc(ccc1C....
32 3TZF - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
33 5JQ9 - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
34 2Y5S - 78H C14 H14 N6 O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PH2; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PH2 1 1
2 2PH 0.55 0.830769
3 44W 0.5 0.857143
4 ZSP 0.482143 0.852459
5 78H 0.477612 0.898305
6 HBI 0.464286 0.852459
Ligand no: 2; Ligand: SAN; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 SAN 1 1
2 BC5 0.642857 0.930233
3 4WA 0.5625 0.909091
4 M4S 0.482759 0.729167
5 FBS 0.464286 0.795455
6 4J8 0.464286 0.853659
7 520 0.461538 0.869565
8 FB2 0.423077 0.875
9 4JC 0.419355 0.813953
10 3W8 0.411765 0.686275
11 ZYX 0.40625 0.808511
12 0F3 0.40625 0.909091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1AJ0; Ligand: PH2; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 1aj0.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4E5N NAD 0.01375 0.41018 2.12766
2 1XRO LEU 0.02316 0.4027 2.12766
3 1UZH CAP 0.01028 0.40327 2.48227
4 5UR1 YY9 0.01848 0.40286 2.48227
5 2V63 CAP 0.0105 0.40284 2.48227
6 2V67 CAP 0.01117 0.40162 2.48227
7 3DG6 MUC 0.006309 0.40033 3.19149
8 2WOX NDP 0.01288 0.415 3.90071
9 3FSM 2NC 0.02583 0.40041 3.94089
10 1O68 KIV 0.008173 0.4214 4
11 5OO5 UUA 0.007294 0.40242 4.03226
12 3R1Z ALA DGL 0.002486 0.41807 4.22164
13 2YCJ C2F 0.000139 0.47206 5.16605
14 2TPS TPS 0.008749 0.4128 5.28634
15 3DER ALA LYS 0.008577 0.40509 6.73759
16 3OZ2 OZ2 0.01419 0.41186 7.0922
17 3L9R L9R 0.02815 0.40063 7.14286
18 1LBF 137 0.01159 0.40853 7.28745
19 1REQ DCA 0.03421 0.40192 7.44681
20 1UJP CIT 0.005125 0.40298 8.85609
21 4O1F THG 0.0001379 0.46563 10.6383
22 2NX1 RP5 0.00749 0.41879 10.8614
23 2AXR ABL 0.02128 0.40455 12.5249
24 1GUI BGC BGC BGC BGC BGC BGC 0.005123 0.43161 15.4839
25 2E7F C2F 0.0005367 0.44045 16.7939
26 1M5W DXP 0.003748 0.4407 18.107
27 2WQP WQP 0.01718 0.40051 20.5674
Pocket No.: 2; Query (leader) PDB : 1AJ0; Ligand: SAN; Similar sites found: 17
This union binding pocket(no: 2) in the query (biounit: 1aj0.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4AMW 5DI 0.0273 0.40136 3.19149
2 1O68 KIV 0.01062 0.4214 4
3 1X1Z BMP 0.01848 0.41018 4.36508
4 2WMC MGP 0.0311 0.40204 4.49438
5 2AMT GPP 0.009114 0.40194 5.03145
6 2YCJ C2F 0.0000343 0.47069 5.16605
7 3L5R 47X 0.01688 0.42993 5.7377
8 1DZK PRZ 0.011 0.4038 7.00637
9 5EOB 5QQ 0.03107 0.40169 7.0922
10 4JH6 FCN 0.01465 0.40977 7.24638
11 1UJP CIT 0.005848 0.40892 8.85609
12 4G31 0WH 0.01079 0.40656 9.21986
13 4O1F THG 0.0001325 0.44267 10.6383
14 2AXR ABL 0.02333 0.40752 12.5249
15 1GUI BGC BGC BGC BGC BGC BGC 0.006273 0.4331 15.4839
16 2E7F C2F 0.0001258 0.44398 16.7939
17 1M5W DXP 0.004599 0.42557 18.107
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