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Receptor
PDB id Resolution Class Description Source Keywords
1AD4 2.4 Å EC: 2.5.1.15 DIHYDROPTEROATE SYNTHETASE COMPLEXED WITH OH-CH2-PTERIN- PYROPHOSPHATE FROM STAPHYLOCOCCUS AUREUS STAPHYLOCOCCUS AUREUS TRANSFERASE SYNTHETASE DIHYDROPTEROATE SYNTHETASE
Ref.: STRUCTURE AND FUNCTION OF THE DIHYDROPTEROATE SYNTHASE FROM STAPHYLOCOCCUS AUREUS. J.MOL.BIOL. V. 268 21 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HH2 A:271;
Valid;
none;
submit data
353.123 C7 H9 N5 O8 P2 c1c(n...
K A:270;
B:268;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
MN A:268;
A:269;
B:1;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6CLV 2.3 Å EC: 2.5.1.15 STAPHYLOCOCCUS AUREUS DIHYDROPTEROATE SYNTHASE (SADHPS) F17L DOUBLE MUTANT STRUCTURE STAPHYLOCOCCUS AUREUS ANTIBIOTIC RESISTANCE MUTATIONS SULFONAMIDE RESISTANCE ANTIMICROBIAL PROTEIN
Ref.: THE STRUCTURAL AND FUNCTIONAL BASIS FOR RECURRING S RESISTANCE MUTATIONS INSTAPHYLOCOCCUS AUREUSDIHYDRO SYNTHASE. FRONT MICROBIOL V. 9 1369 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1AD4 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
2 6CLV - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1AD4 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
2 6CLV - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
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: HH2; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 HH2 1 1
2 PMM 0.789474 0.968254
3 HHR 0.583333 0.765625
4 PD8 0.464286 0.895522
5 HHS 0.432836 0.734375
6 NEO 0.410959 0.753623
7 MPU 0.410959 0.753623
8 NEU 0.410959 0.753623
9 BIO 0.408451 0.686567
10 2PH 0.407895 0.828571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6CLV; Ligand: 6MB; Similar sites found with APoc: 68
This union binding pocket(no: 1) in the query (biounit: 6clv.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3EM0 CHD None
2 4K55 H6P None
3 2G50 PYR 1.71821
4 5H9Q TD2 1.93548
5 4IP7 FLC 2.06186
6 3WGT QSC 2.06186
7 1DJX I3P 2.06186
8 5T9C G3P 2.23881
9 3R1Z ALA DGL 2.4055
10 4WW8 VD9 2.6616
11 2TPS TPS 3.0837
12 4KYS VIB 3.43643
13 5BOE PEP 3.43643
14 5X7Q GLC GLC GLC GLC 3.78007
15 5X7Q GLC GLC GLC GLC GLC 3.78007
16 4XMF HSM 3.80435
17 2VQ5 HBA 3.9801
18 1C1L GAL BGC 4.37956
19 4B1L FRU 4.46735
20 4R3U 3HC 4.46735
21 4R3U 3KK 4.46735
22 4KCT PYR 4.46735
23 3HQP OXL 4.46735
24 1KKR 2AS 4.46735
25 3DER ALA LYS 4.46735
26 2IUW AKG 4.62185
27 3MF2 AMP 4.811
28 4Z87 5GP 4.811
29 5GUD NDP 5.15464
30 5GUD 2IT 5.15464
31 4L9Z OXL 5.15464
32 1A78 TDG 5.22388
33 2WQP WQP 5.49828
34 1IZC PYR 5.49828
35 4RW3 IPD 5.49828
36 5UXM PEP 5.49828
37 2QL9 CIT 5.78035
38 1IS3 LAT 5.92593
39 4WVW SLT 6.25
40 1PN0 IPH 6.52921
41 3WUC GLC GAL 6.56934
42 2E7F C2F 6.87023
43 4H2V AMP 7.27273
44 3KFF XBT 7.40741
45 3KFF ZBT 7.40741
46 4MNS 2AX 7.54717
47 2WW2 SWA 7.56014
48 4LIT AKG 7.56014
49 4S28 SAH 7.90378
50 4S28 AIR 7.90378
51 2VOH CIT 8.28025
52 2AL2 PEP 8.7156
53 4S00 AKR 8.72483
54 5WS9 OXL 9.27835
55 5L6G XYP 9.96564
56 2WT2 GAL NAG GAL NAG GAL NAG 10.3093
57 2VWT PYR 10.4869
58 5VOP C2F 11.1486
59 4PTN GXV 11.6838
60 1REQ DCA 13.4021
61 4H2X G5A 13.5922
62 1LOR BMP 13.5965
63 4B1M FRU FRU 14.0541
64 4L80 OXL 16.8385
65 3DVA TPW 17.1821
66 5E2N V14 18.9003
67 4O1F THG 22.4138
68 2YCJ C2F 29.1513
Pocket No.: 2; Query (leader) PDB : 6CLV; Ligand: 6MB; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 6clv.bio6) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4H6Q FAD 2.74914
2 5DZT AMP 5.15464
3 5OES ADP 5.59006
4 5NLD LBT 5.7554
5 2XIQ MLC 5.84192
6 5D3X 4IP 7.78443
Pocket No.: 3; Query (leader) PDB : 6CLV; Ligand: 6MB; 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: 6clv.bio6) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6CLV; Ligand: 6MB; Similar sites found with APoc: 44
This union binding pocket(no: 4) in the query (biounit: 6clv.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 2J1E NDG GAL None
2 4CQK PIO None
3 1WW5 SGA BGC None
4 3SQP 3J8 1.71821
5 5AEE NSQ 2.06186
6 4N7C AEF 2.27273
7 3ZW2 GAL FUC 2.29885
8 3ZW2 NAG GAL FUC 2.29885
9 4D4U FUC NDG GAL FUC 2.4055
10 4D4U FUC GAL NAG 2.4055
11 1W3T 3GR 2.4055
12 5XH2 NPO 2.67176
13 5T96 79J 2.74914
14 3A76 SPD 2.84091
15 3BY9 SIN 3.07692
16 2BS5 BGC GAL FUC 3.33333
17 1OFZ FUC 3.43643
18 5ZMY TAR 3.78007
19 3UN3 G16 3.78007
20 3VSV XYP 3.78007
21 4RF7 ARG 3.78007
22 4K7O EKZ 4.16667
23 2GN3 MMA 4.36508
24 2GN3 MAN 4.36508
25 3HDY GDU 4.46735
26 6M8N MLI 4.811
27 2ET1 GLV 4.811
28 1Y7P RIP 4.93274
29 2HZQ STR 5.17241
30 2V5K OXM 5.22648
31 4B5W PYR 5.49828
32 5GLT BGC GAL NAG GAL 5.6338
33 3W5N RAM 5.84192
34 4Z7X 3CX 5.88235
35 5L2R MLA 6.18557
36 5L2R LMR 6.18557
37 6GN6 MAL 6.52921
38 5FYR INS 6.52921
39 5XQL C2E 6.87285
40 3CV2 OXL 6.87285
41 3FGZ BEF 7.03125
42 3SCH TB6 7.56014
43 5D6T NGA 7.90378
44 1NVM OXL 11.3402
Pocket No.: 5; Query (leader) PDB : 6CLV; Ligand: 6MB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 6clv.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 6CLV; Ligand: 6MB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 6clv.bio5) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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