Receptor
PDB id Resolution Class Description Source Keywords
2VEG 2.4 Å EC: 2.5.1.15 DIHYDROPTEROATE SYNTHASE FROM STREPTOCOCCUS PNEUMONIAE: COMPLEX WITH 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN M ONOPHOSPHATE STREPTOCOCCUS PNEUMONIAE FOLIC ACID TRANSFERASE BIOSYNTHESIS ANTIBIOTIC RESISTANCE STREPTOCOCCUS PNEUMONIAE DIHYDROPTEROATE FOLATE BIOSYNTHESIS
Ref.: DIHYDROPTEROATE SYNTHASE FROM STREPTOCOCCUS PNEUMONIAE: STRUCTURE, LIGAND RECOGNITION AND MECHANISM OF SULFONAMIDE RESISTANCE. BIOCHEM.J. V. 412 379 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PMM A:1304;
Valid;
none;
submit data
273.143 C7 H8 N5 O5 P c1c(n...
PO4 A:1305;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VEG 2.4 Å EC: 2.5.1.15 DIHYDROPTEROATE SYNTHASE FROM STREPTOCOCCUS PNEUMONIAE: COMPLEX WITH 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN M ONOPHOSPHATE STREPTOCOCCUS PNEUMONIAE FOLIC ACID TRANSFERASE BIOSYNTHESIS ANTIBIOTIC RESISTANCE STREPTOCOCCUS PNEUMONIAE DIHYDROPTEROATE FOLATE BIOSYNTHESIS
Ref.: DIHYDROPTEROATE SYNTHASE FROM STREPTOCOCCUS PNEUMONIAE: STRUCTURE, LIGAND RECOGNITION AND MECHANISM OF SULFONAMIDE RESISTANCE. BIOCHEM.J. V. 412 379 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2VEG - PMM C7 H8 N5 O5 P c1c(nc2c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2VEG - PMM C7 H8 N5 O5 P c1c(nc2c(n....
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: PMM; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 PMM 1 1
2 HH2 0.789474 0.968254
3 HHR 0.625 0.790323
4 PD8 0.4875 0.893939
5 HHS 0.460317 0.758065
6 MPU 0.434783 0.724638
7 NEU 0.434783 0.724638
8 NEO 0.434783 0.724638
9 BIO 0.432836 0.707692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VEG; Ligand: PMM; Similar sites found: 41
This union binding pocket(no: 1) in the query (biounit: 2veg.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WVW SLT 0.008911 0.41306 1.38889
2 4QM9 CYS 0.01428 0.4013 1.7341
3 2FLI DX5 0.005442 0.43305 1.81818
4 2WQP WQP 0.01694 0.41575 1.91083
5 3W8X FTK 0.009824 0.40833 1.91083
6 4ZSI GLP 0.01669 0.40137 2.33918
7 3E7O 35F 0.03589 0.40253 2.54777
8 1JL0 PUT 0.0143 0.40248 2.54777
9 2R5A MLZ 0.004331 0.41139 2.64151
10 2E7F C2F 0.0001543 0.49538 3.05344
11 3KFF ZBT 0.009461 0.40889 3.08642
12 3KFF XBT 0.009461 0.40889 3.08642
13 3R1Z ALA DGL 0.0009937 0.42394 3.18471
14 1REQ DCA 0.03284 0.41641 3.45369
15 4KYS VIB 0.005134 0.41203 3.50318
16 3KV4 OGA 0.01201 0.40667 3.50318
17 4OMJ 2TX 0.03895 0.4029 3.59712
18 2XIQ MLC 0.0161 0.41951 3.82166
19 1YP4 ADP 0.0145 0.40635 3.82166
20 3FSM 2NC 0.0466 0.40084 4.14013
21 1U0A BGC BGC BGC BGC 0.01343 0.40602 4.20561
22 3N3T C2E 0.01796 0.41015 4.4586
23 4XDA ADP 0.04111 0.40375 4.4586
24 4XMF HSM 0.006681 0.40655 4.8913
25 2BKK ADP 0.0127 0.40721 5.32544
26 3NWQ 2NC 0.03583 0.40139 6.06061
27 2HZQ STR 0.002411 0.4415 6.32184
28 1KBI PYR 0.02186 0.41003 6.36943
29 1TIW TFB 0.04098 0.40768 7.00637
30 2TPS TPS 0.01163 0.42273 7.04846
31 4B1L FRU 0.008225 0.40937 7.87879
32 4NMC FAD 0.03927 0.40775 7.96178
33 4NMC 2OP 0.0377 0.40775 7.96178
34 5HA0 LTD 0.01587 0.41582 8.33333
35 4HIA FMN 0.04341 0.40249 9.09091
36 3B1Q NOS 0.01707 0.40468 9.87261
37 3IWD M2T 0.008659 0.41078 10.2941
38 2YCJ C2F 0.0001759 0.49547 10.5096
39 1ZOA 140 0.01522 0.42772 11.465
40 1O4T OXL 0.01379 0.41362 15.0376
41 4O1F THG 0.00002692 0.49999 15.6051
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