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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 (16)
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 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 3TYZ - PAB C7 H7 N O2 c1cc(ccc1C....
15 3TZF - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
16 5JQ9 - 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: PAB; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PAB 1 1
2 GAB 0.4375 1
3 VBC 0.414634 0.863636
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 with APoc: 85
This union binding pocket(no: 1) in the query (biounit: 3tyz.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 6A63 LAT None
2 4K6B GLU None
3 3X01 AMP 1.78117
4 5ZMY TAR 1.78571
5 5T7I LAT NAG GAL 1.93548
6 1ORR CDP 2.14286
7 6HLY G9Z 2.14286
8 5NLD LBT 2.15827
9 3WUD GLC GAL 2.20588
10 4KYS VIB 2.5
11 5VOP C2F 2.5
12 5LY2 OGA 2.5
13 5FWE OGA 2.5
14 2YBP 2HG 2.5
15 3OPT AKG 2.5
16 5TZO 7V7 2.65957
17 5LV1 78T 2.85714
18 5LUN OGA 2.85714
19 3HP9 CF1 2.85714
20 3I8T LBT 3.04878
21 6ACS CIT 3.10078
22 2D6M LBT 3.14465
23 5D6C 57S 3.18182
24 1FUR MLT 3.21429
25 4D4U FUC NDG GAL FUC 3.21429
26 3GJB AKG 3.21429
27 4CCK OGA 3.21429
28 4MZU TYD 3.21429
29 6FWH 5LD 3.5533
30 5L2R MLA 3.57143
31 3KFF XBT 3.7037
32 3KFF ZBT 3.7037
33 1SLT NDG GAL 3.73134
34 1U18 HSM 3.78378
35 2XMY CDK 3.92857
36 2BMR 3NT 4.12371
37 3BGD PM6 4.23077
38 1DKU AP2 4.28571
39 3M3E GAL A2G NPO 4.34783
40 4XMF HSM 4.34783
41 6GNO XDI 4.44444
42 5GLT BGC GAL NAG GAL 4.64286
43 3I54 CMP 4.81928
44 2J83 BAT 4.96183
45 4LHD GLY 5
46 2I6U NVA 5.21173
47 4K7O EKZ 5.35714
48 4O0L NDP 5.45455
49 4WVW SLT 5.55556
50 1QKQ MAN 5.6338
51 3P7I P7I 5.71429
52 5G48 1FL 5.71429
53 2QL9 CIT 5.78035
54 4YLZ LAT NAG GAL 5.88235
55 3EW2 BTN 5.92593
56 5LXB 7A9 6.19835
57 3L5R 47X 6.55738
58 1A78 TDG 6.71642
59 5E9H MLI 6.78571
60 2VDJ HSE 6.78571
61 1Y42 TYR 6.78571
62 3I7S PYR 6.78571
63 1GXS DKA 6.96203
64 3FVU IAC 7.14286
65 4K55 H6P 7.25806
66 3VV1 GAL FUC 7.5
67 3UG4 AHR 7.85714
68 2E7F C2F 8.01527
69 2GGX NPJ 8.125
70 4CS9 AMP 8.46561
71 1NVM OXL 9.28571
72 4O1F THG 9.64286
73 5ISY NAD 10.8108
74 4B1L FRU 10.9091
75 2HJ9 AI2 11.3122
76 5X7Q GLC GLC GLC GLC GLC 11.4286
77 1HFE CYS 12.1951
78 5EZU MYR 13.4831
79 5HP8 PYR 15.3226
80 1M5W DXP 17.6955
81 1XIM XYL 17.8571
82 2YCJ C2F 21.0332
83 2P5B OGA 22.7273
84 1C1L GAL BGC 25.5474
85 1Q8A HCS 27.8571
Pocket No.: 2; Query (leader) PDB : 3TYZ; Ligand: PAB; Similar sites found with APoc: 69
This union binding pocket(no: 2) in the query (biounit: 3tyz.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 6A63 LAT None
2 3SAO DBH None
3 2YMZ LAT None
4 3OYW TDG None
5 5Y02 MXN None
6 1WOG 16D 1.42857
7 5DG2 GAL GLC 1.48148
8 3X01 AMP 1.78117
9 5ZMY TAR 1.78571
10 5NLD LBT 2.15827
11 4KYS VIB 2.5
12 5I49 2KH 2.5
13 5VOP C2F 2.5
14 4EUO ABU 2.5
15 5OD2 GLC 2.5
16 3BQF SSM 2.57732
17 3HP9 CF1 2.85714
18 5LUN OGA 2.85714
19 1V6A TRE 2.85714
20 3I8T LBT 3.04878
21 6D61 4AA 3.07692
22 4DFU QUE 3.10559
23 2D6M LBT 3.14465
24 3GJB AKG 3.21429
25 5L2R MLA 3.57143
26 1Y7P RIP 3.58744
27 3KFF XBT 3.7037
28 3KFF ZBT 3.7037
29 2XMY CDK 3.92857
30 2BMR 3NT 4.12371
31 3BGD PM6 4.23077
32 1DKU AP2 4.28571
33 1V8B ADN 4.28571
34 5O5Y GLC 4.28571
35 4XMF HSM 4.34783
36 3WUC GLC GAL 4.37956
37 6GNO XDI 4.44444
38 3R1Z ALA DGL 4.48549
39 5GLT BGC GAL NAG GAL 4.64286
40 4WVW SLT 5.55556
41 1QKQ MAN 5.6338
42 1JG0 DDT 5.68182
43 2QL9 CIT 5.78035
44 3EW2 BTN 5.92593
45 5LXB 7A9 6.19835
46 5T9C G3P 6.34328
47 3NV3 GAL NAG MAN 6.52174
48 3VV5 SLZ 6.53846
49 1A78 TDG 6.71642
50 3VV1 GAL FUC 7.5
51 3ZGJ RMN 7.5
52 3UG4 AHR 7.85714
53 2E7F C2F 8.01527
54 1GPM AMP 8.21429
55 4CS9 AMP 8.46561
56 5EXK 5AD 8.57143
57 4O1F THG 9.64286
58 3THR C2F 10.3571
59 4B1L FRU 10.9091
60 1IS3 LAT 11.1111
61 5X7Q GLC GLC GLC GLC 11.4286
62 5EZU MYR 13.4831
63 1M5W DXP 17.6955
64 1XIM XYL 17.8571
65 6GMR F4K 18.6441
66 2YCJ C2F 21.0332
67 1C1L GAL BGC 25.5474
68 1Q8A HCS 27.8571
69 3BOF HCS 27.8571
Pocket No.: 3; Query (leader) PDB : 3TYZ; Ligand: XHP; Similar sites found with APoc: 30
This union binding pocket(no: 3) in the query (biounit: 3tyz.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3SAO DBH None
2 2YMZ LAT None
3 3OYW TDG None
4 5Y02 MXN None
5 1WOG 16D 1.42857
6 5DG2 GAL GLC 1.48148
7 5I49 2KH 2.5
8 4EUO ABU 2.5
9 5OD2 GLC 2.5
10 3BQF SSM 2.57732
11 1V6A TRE 2.85714
12 6D61 4AA 3.07692
13 4DFU QUE 3.10559
14 1Y7P RIP 3.58744
15 1V8B ADN 4.28571
16 5O5Y GLC 4.28571
17 3WUC GLC GAL 4.37956
18 3R1Z ALA DGL 4.48549
19 1JG0 DDT 5.68182
20 5T9C G3P 6.34328
21 3NV3 GAL NAG MAN 6.52174
22 3VV5 SLZ 6.53846
23 3ZGJ RMN 7.5
24 1GPM AMP 8.21429
25 5EXK 5AD 8.57143
26 3THR C2F 10.3571
27 1IS3 LAT 11.1111
28 5X7Q GLC GLC GLC GLC 11.4286
29 6GMR F4K 18.6441
30 3BOF HCS 27.8571
Pocket No.: 4; Query (leader) PDB : 3TYZ; Ligand: PAB; Similar sites found with APoc: 39
This union binding pocket(no: 4) in the query (biounit: 3tyz.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6HLY G9Z 2.14286
2 3ZVS MLI 2.5
3 5LY2 OGA 2.5
4 5FWE OGA 2.5
5 3OPT AKG 2.5
6 5TZO 7V7 2.65957
7 5LV1 78T 2.85714
8 6ACS CIT 3.10078
9 5D6C 57S 3.18182
10 1FUR MLT 3.21429
11 3WV6 GAL GLC 3.21429
12 4CCK OGA 3.21429
13 4MZU TYD 3.21429
14 6FWH 5LD 3.5533
15 1SLT NDG GAL 3.73134
16 1U18 HSM 3.78378
17 4NAO AKG 4.28571
18 3M3E GAL A2G NPO 4.34783
19 3FJG 3PG 4.78088
20 3I54 CMP 4.81928
21 4LHD GLY 5
22 2I6U NVA 5.21173
23 4K7O EKZ 5.35714
24 1WW5 SGA BGC 5.625
25 3P7I P7I 5.71429
26 2O2C G6Q 5.71429
27 5LOL GSH 6.04651
28 2VDJ HSE 6.78571
29 5E9H MLI 6.78571
30 1Y42 TYR 6.78571
31 1GXS DKA 6.96203
32 3FVU IAC 7.14286
33 4K55 H6P 7.25806
34 3WUR O4B 7.60234
35 5NW7 9C2 9.64286
36 2Z9I GLY ALA THR VAL 9.64286
37 5BSH PRO 9.74729
38 5ISY NAD 10.8108
39 1HFE CYS 12.1951
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