Receptor
PDB id Resolution Class Description Source Keywords
3TYZ 2.07 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF THE YERSINIA PESTIS DIHYDROPTEROATE SYN WITH SUBSTRATE TRANSITION STATE COMPLEX. YERSINIA PESTIS DIHYDROPTEROATE SYNTHASE TRANSITION STATE COMPLEX PABA TITRANSFERASE-TRANSFERASE SUBSTRATE COMPLEX
Ref.: CATALYSIS AND SULFA DRUG RESISTANCE IN DIHYDROPTERO SYNTHASE. SCIENCE V. 335 1110 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:281;
B:281;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PAB A:280;
B:280;
Valid;
Valid;
none;
none;
submit data
137.136 C7 H7 N O2 c1cc(...
POP A:279;
B:279;
Invalid;
Invalid;
none;
none;
submit data
175.959 H2 O7 P2 O[P@@...
XHP A:278;
B:278;
Valid;
Valid;
none;
none;
submit data
177.163 C7 H7 N5 O C=C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TYZ 2.07 Å EC: 2.5.1.15 CRYSTAL STRUCTURE OF THE YERSINIA PESTIS DIHYDROPTEROATE SYN WITH SUBSTRATE TRANSITION STATE COMPLEX. YERSINIA PESTIS DIHYDROPTEROATE SYNTHASE TRANSITION STATE COMPLEX PABA TITRANSFERASE-TRANSFERASE SUBSTRATE COMPLEX
Ref.: CATALYSIS AND SULFA DRUG RESISTANCE IN DIHYDROPTERO SYNTHASE. SCIENCE V. 335 1110 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3TYZ - PAB C7 H7 N O2 c1cc(ccc1C....
2 3TZF - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
3 5JQ9 - 6MB C18 H18 N8 O4 S Cc1c(noc1N....
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: PAB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PAB 1 1
2 GAB 0.4375 1
Ligand no: 2; Ligand: XHP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 XHP 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TYZ; Ligand: XHP; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 3tyz.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3X01 AMP 0.02819 0.40496 1.78117
2 5T7I LAT NAG GAL 0.02702 0.40826 1.93548
3 5LY2 OGA 0.01327 0.41793 2.5
4 2Q8C AKG 0.01548 0.41557 2.5
5 5FWE OGA 0.01541 0.4147 2.5
6 2YBP 2HG 0.02066 0.41193 2.5
7 3OPT AKG 0.03332 0.40142 2.5
8 5LUN OGA 0.02241 0.40946 2.85714
9 3HP9 CF1 0.02608 0.40625 2.85714
10 2D6M LBT 0.01518 0.42895 3.14465
11 4D4U FUC NDG GAL FUC 0.01548 0.41826 3.21429
12 3KFF ZBT 0.01384 0.42038 3.7037
13 3KFF XBT 0.01384 0.42038 3.7037
14 2XMY CDK 0.01877 0.41028 3.92857
15 4XMF HSM 0.005034 0.4463 4.34783
16 4TR9 38D 0.02899 0.4027 5.35714
17 4WVW SLT 0.0182 0.42105 5.55556
18 3EW2 BTN 0.02254 0.40121 5.92593
19 1A78 TDG 0.01528 0.42318 6.71642
20 5E9H MLI 0.0176 0.41783 6.78571
21 4K55 H6P 0.02388 0.41336 7.25806
22 3VV1 GAL FUC 0.02536 0.40045 7.5
23 2E7F C2F 0.0003578 0.40834 8.01527
24 4O1F THG 0.0001719 0.49942 9.64286
25 4B1L FRU 0.005335 0.44462 10.9091
26 2HJ9 AI2 0.03677 0.40044 11.3122
27 1Q8A HCS 0.01631 0.41862 27.8571
Pocket No.: 2; Query (leader) PDB : 3TYZ; Ligand: PAB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3tyz.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3TYZ; Ligand: XHP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3tyz.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3TYZ; Ligand: PAB; Similar sites found: 43
This union binding pocket(no: 4) in the query (biounit: 3tyz.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WOG 16D 0.03513 0.4016 1.42857
2 5DG2 GAL GLC 0.0359 0.41392 1.48148
3 4KYS VIB 0.007302 0.43791 2.5
4 3ZVS MLI 0.023 0.41848 2.5
5 5LY2 OGA 0.01501 0.41793 2.5
6 2Q8C AKG 0.01748 0.41557 2.5
7 5FWE OGA 0.01739 0.4147 2.5
8 3OPT AKG 0.03747 0.40142 2.5
9 3HP9 CF1 0.0292 0.40625 2.85714
10 3DZ6 PUT 0.01857 0.42786 2.99625
11 3I8T LBT 0.003535 0.45715 3.04878
12 4DFU QUE 0.02898 0.40237 3.10559
13 3GJB AKG 0.0207 0.4099 3.21429
14 3KFF XBT 0.01575 0.42038 3.7037
15 3KFF ZBT 0.01575 0.42038 3.7037
16 1SLT NDG GAL 0.02173 0.4145 3.73134
17 1U18 HSM 0.008729 0.45142 3.78378
18 3R1Z ALA DGL 0.01059 0.41258 4.48549
19 3FJG 3PG 0.02252 0.40919 4.78088
20 4TR9 38D 0.03253 0.4027 5.35714
21 4WVW SLT 0.02037 0.42105 5.55556
22 1JG0 DDT 0.01939 0.41135 5.68182
23 3P7I P7I 0.02031 0.41457 5.71429
24 2QL9 CIT 0.04424 0.40024 5.78035
25 5LOL GSH 0.02839 0.40278 6.04651
26 3VV5 SLZ 0.01241 0.41705 6.53846
27 1A78 TDG 0.01713 0.42318 6.71642
28 2VDJ HSE 0.01136 0.43032 6.78571
29 5E9H MLI 0.02083 0.41681 6.78571
30 1Y42 TYR 0.03042 0.4053 6.78571
31 3I7S PYR 0.02376 0.40186 6.78571
32 4K55 H6P 0.02667 0.41336 7.25806
33 3VV1 GAL FUC 0.0283 0.40045 7.5
34 2E7F C2F 0.0004258 0.48414 8.01527
35 4O1F THG 0.000206 0.49942 9.64286
36 2Z9I GLY ALA THR VAL 0.03648 0.40457 9.64286
37 4B1L FRU 0.006032 0.44462 10.9091
38 1IS3 LAT 0.01567 0.42035 11.1111
39 1IG3 VIB 0.01372 0.41056 12.5475
40 2YCJ C2F 0.0006147 0.4712 21.0332
41 1C1L GAL BGC 0.02384 0.40708 25.5474
42 1Q8A HCS 0.02329 0.41275 27.8571
43 3BOF HCS 0.03379 0.40449 27.8571
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