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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 (46)
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 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 ic50 = 57 uM 0J2 C10 H11 N5 O4 C[C@H](CC(....
15 4DB7 ic50 = 36 uM Z25 C9 H9 N5 O4 C(CC(=O)O)....
16 4D8A - 0HY C11 H13 N5 O4 C[C@H](CC(....
17 4DAF ic50 = 11 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 ic50 = 18 uM 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
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 NEO 0.434783 0.724638
7 NEU 0.434783 0.724638
8 MPU 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 with APoc: 94
This union binding pocket(no: 1) in the query (biounit: 2veg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4WVW SLT 1.38889
2 4QM9 CYS 1.7341
3 2FLI DX5 1.81818
4 5NQR 958 1.82648
5 2WQP WQP 1.91083
6 1V8B ADN 1.91083
7 4GVS F4M 2.2293
8 4ZSI GLP 2.33918
9 5NIU 8YZ 2.34375
10 6AYR BIG 2.52101
11 3E7O 35F 2.54777
12 2R5A MLZ 2.64151
13 1QIN GIP 2.73224
14 5ZMY TAR 2.86624
15 4NAO AKG 2.86624
16 2E7F C2F 3.05344
17 3KFF ZBT 3.08642
18 3KFF XBT 3.08642
19 3R1Z ALA DGL 3.18471
20 1JV1 UD1 3.18471
21 5G48 1FL 3.18471
22 2CM4 RCL 3.33333
23 5EZU MYR 3.37079
24 4TXE 38F 3.40136
25 1REQ DCA 3.45369
26 3CTL S6P 3.50318
27 4KYS VIB 3.50318
28 3KV4 OGA 3.50318
29 5FKP 6UL 3.50318
30 5NLD LBT 3.59712
31 4OMJ 2TX 3.59712
32 1MH5 HAL 3.65297
33 3I8T LBT 3.65854
34 6GNO XDI 3.7037
35 5E2N V14 3.80228
36 2XIQ MLC 3.82166
37 1YP4 ADP 3.82166
38 4WVO 3UZ 3.8674
39 3OVR 5SP 3.94737
40 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 4
41 3DER ALA LYS 4.14013
42 1M5W DXP 4.14013
43 3FSM 2NC 4.14013
44 3KA2 2NC 4.14013
45 1U0A BGC BGC BGC BGC 4.20561
46 4WO4 JLS 4.37956
47 5VOP C2F 4.39189
48 2VYT MLZ 4.4586
49 5L2R MLA 4.4586
50 3N3T C2E 4.4586
51 4XDA ADP 4.4586
52 6C4A PYR 4.4586
53 4RD0 GDP 4.77707
54 4XMF HSM 4.8913
55 3VV1 GAL FUC 5
56 3W9K MYR 5.03597
57 1PN0 IPH 5.09554
58 1PN0 FAD 5.09554
59 2P8B NSK 5.09554
60 2BKK ADP 5.32544
61 4CW5 FMN 5.41401
62 3RUG DB6 6.05096
63 3NWQ 2NC 6.06061
64 2GOO NDG 6.10687
65 4QDF 30Q 6.36943
66 1KBI PYR 6.36943
67 1KBI FMN 6.36943
68 1ERB ETR 6.55738
69 3SCM LGN 6.76329
70 1TIW TFB 7.00637
71 1TIW FAD 7.00637
72 1SJD NPG 7.64331
73 5TBM 79A 7.82609
74 4B1L FRU 7.87879
75 1TKK ALA GLU 7.96178
76 4NMC FAD 7.96178
77 4NMC 2OP 7.96178
78 6AC9 ANP 8.28025
79 2P4Y C03 8.30325
80 5HA0 LTD 8.33333
81 3L9R L9Q 9.18367
82 2VQ5 HBA 9.45274
83 3WUC GLC GAL 9.48905
84 3B1Q NOS 9.87261
85 4CQE CQE 10.0719
86 3IWD M2T 10.2941
87 2YCJ C2F 10.5096
88 4N7C AEF 10.7955
89 1ZOA 140 11.465
90 5H9Q TD2 12.2581
91 4R3U 3KK 14.557
92 4R3U 3HC 14.557
93 1O4T OXL 15.0376
94 4O1F THG 15.6051
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