Receptor
PDB id Resolution Class Description Source Keywords
3GE7 1.5 Å EC: 2.4.2.29 TRNA-GUANINE TRANSGLYCOSYLASE IN COMPLEX WITH 6-AMINO-4-{2- [(CYCLOPENTYLMETHYL)AMINO]ETHYL}-2-(METHYLAMINO)-1,7-DIHYDRI MIDAZO[4,5-G]QUINAZOLIN-8-ONE ZYMOMONAS MOBILIS DRUG DESIGN TGT TIM BARREL GLYCOSYLTRANSFERASE METAL-BINDQUEUOSINE BIOSYNTHESIS TRANSFERASE TRNA PROCESSING
Ref.: HOW TO REPLACE THE RESIDUAL SOLVATION SHELL OF POLA SITE RESIDUES TO ACHIEVE NANOMOLAR INHIBITION OF TRNA-GUANINE TRANSGLYCOSYLASE CHEMMEDCHEM V. 4 2012 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AFQ A:390;
Valid;
none;
Ki = 2 nM
355.437 C18 H25 N7 O CNc1[...
GOL A:401;
A:402;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ZN A:387;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GE7 1.5 Å EC: 2.4.2.29 TRNA-GUANINE TRANSGLYCOSYLASE IN COMPLEX WITH 6-AMINO-4-{2- [(CYCLOPENTYLMETHYL)AMINO]ETHYL}-2-(METHYLAMINO)-1,7-DIHYDRI MIDAZO[4,5-G]QUINAZOLIN-8-ONE ZYMOMONAS MOBILIS DRUG DESIGN TGT TIM BARREL GLYCOSYLTRANSFERASE METAL-BINDQUEUOSINE BIOSYNTHESIS TRANSFERASE TRNA PROCESSING
Ref.: HOW TO REPLACE THE RESIDUAL SOLVATION SHELL OF POLA SITE RESIDUES TO ACHIEVE NANOMOLAR INHIBITION OF TRNA-GUANINE TRANSGLYCOSYLASE CHEMMEDCHEM V. 4 2012 2009
Members (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1ENU Ki = 8.3 uM APZ C8 H7 N3 O2 c1cc2c(cc1....
2 2PWU - GUN C5 H5 N5 O c1[nH]c2c(....
3 4Q4S Kd = 111.6 nM S98 C14 H12 N6 O S c1cc(sc1)C....
4 2QII - PQ0 C7 H5 N5 O c1c(c2c([n....
5 1PXG - PRF C7 H9 N5 O c1c(c2c([n....
6 4KWO Ki = 353 nM 1UD C18 H24 N6 O5 CNc1[nH]c2....
7 2Z7K Ki = 77 nM BGU C9 H8 N6 O c1c2c(cc3c....
8 3SM0 Ki = 740 nM AEK C18 H24 N6 O CNc1[nH]c2....
9 4Q4P Kd = 407.4 nM 2YO C16 H20 N6 O c1c2c(cc3c....
10 1K4H Ki = 7.7 uM APQ C12 H16 N4 O S CCCSCc1cc(....
11 1EFZ - PRF C7 H9 N5 O c1c(c2c([n....
12 3C2Y Ki = 1.5 uM S60 C10 H9 N5 O Cc1[nH]c2c....
13 1Y5X Ki = 3.7 uM E89 C18 H17 N5 O2 COc1ccc(cc....
14 1R5Y Ki = 0.35 uM DQU C8 H8 N4 O c1cc2c(cc1....
15 3RR4 Ki = 28050 nM HRD C11 H12 N6 O CNc1[nH]c2....
16 3EOU Ki = 97 nM PK3 C12 H14 N6 O2 CNc1[nH]c2....
17 4Q4Q Kd = 1638.9 nM SAQ C14 H11 N5 O S c1cc(sc1)C....
18 4E2V - PRF C7 H9 N5 O c1c(c2c([n....
19 2Z1X - PRF C7 H9 N5 O c1c(c2c([n....
20 5JXQ Ki = 7 nM 6OK C19 H20 N6 O2 c1cc(ccc1C....
21 1Q66 Ki = 1.7 uM KMB C16 H16 N4 O S c1ccc(cc1)....
22 1N2V Ki = 83 uM BDI C9 H12 N4 O2 CCCCc1[nH]....
23 1Y5W Ki = 6.9 uM NEZ C18 H17 N5 O Cc1ccc(cc1....
24 1Q63 Ki = 1.4 uM AIQ C12 H12 N6 O S c1cnc([nH]....
25 4PUL Kd = 146.1 nM 2WU C10 H10 N6 O CNc1[nH]c2....
26 3GC4 Ki = 25 nM AAQ C19 H21 N7 O CNc1[nH]c2....
27 4LBU Ki = 286 nM 1WJ C18 H24 N6 O5 CNc1[nH]c2....
28 2Z1W - BDI C9 H12 N4 O2 CCCCc1[nH]....
29 1K4G Ki = 1.4 uM AIQ C12 H12 N6 O S c1cnc([nH]....
30 1P0E - PRF C7 H9 N5 O c1c(c2c([n....
31 4LEQ Ki = 217 nM 1WK C17 H22 N6 O5 CNc1[nH]c2....
32 1P0B - PQ0 C7 H5 N5 O c1c(c2c([n....
33 2POT - GUN C5 H5 N5 O c1[nH]c2c(....
34 2QZR Ki = 55 nM S79 C20 H16 N6 O c1ccc2c(c1....
35 4Q4O Kd = 34.3 nM 2YM C16 H21 N7 O c1c2c(cc3c....
36 3S1G Ki = 6500 nM ITE C10 H9 N5 O CNc1[nH]c2....
37 4PUM Kd = 188.1 nM 2WU C10 H10 N6 O CNc1[nH]c2....
38 1S38 Ki = 7 uM MAQ C9 H9 N3 O Cc1cccc2c1....
39 1Q65 Ki = 3.5 uM BHB C13 H19 N5 O S CN(C)CCSCc....
40 3EOS Ki = 4 nM PK2 C19 H27 N7 O CNc1[nH]c2....
41 1F3E Ki = 0.2 uM DPZ C8 H8 N4 O2 c1c(cc(c2c....
42 1Y5V Ki = 1 uM NE8 C17 H15 N5 O c1ccc(cc1)....
43 1OZQ - PRF C7 H9 N5 O c1c(c2c([n....
44 4PUJ Kd = 35 nM CKR C15 H19 N7 O2 c1c2c(cc3c....
45 2BBF Ki = 7.9 uM 344 C9 H7 N5 O c1c2c(cc3c....
46 1S39 Ki = 20 nM AQO C8 H7 N3 O c1ccc2c(c1....
47 3TLL Ki = 40830 nM 62D C12 H14 N6 O CCNC1=Nc2c....
48 4PUK Kd = 52.4 nM 2WU C10 H10 N6 O CNc1[nH]c2....
49 2PWV - PQ0 C7 H5 N5 O c1c(c2c([n....
50 3GC5 Ki = 55 nM 2MQ C12 H15 N7 O CNc1[nH]c2....
51 3GE7 Ki = 2 nM AFQ C18 H25 N7 O CNc1[nH]c2....
52 4Q4R Kd = 369.2 nM SQO C15 H18 N6 O2 c1c2c(cc3c....
53 1Q4W Ki = 0.35 uM DQU C8 H8 N4 O c1cc2c(cc1....
70% Homology Family (53)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1ENU Ki = 8.3 uM APZ C8 H7 N3 O2 c1cc2c(cc1....
2 2PWU - GUN C5 H5 N5 O c1[nH]c2c(....
3 4Q4S Kd = 111.6 nM S98 C14 H12 N6 O S c1cc(sc1)C....
4 2QII - PQ0 C7 H5 N5 O c1c(c2c([n....
5 1PXG - PRF C7 H9 N5 O c1c(c2c([n....
6 4KWO Ki = 353 nM 1UD C18 H24 N6 O5 CNc1[nH]c2....
7 2Z7K Ki = 77 nM BGU C9 H8 N6 O c1c2c(cc3c....
8 3SM0 Ki = 740 nM AEK C18 H24 N6 O CNc1[nH]c2....
9 4Q4P Kd = 407.4 nM 2YO C16 H20 N6 O c1c2c(cc3c....
10 1K4H Ki = 7.7 uM APQ C12 H16 N4 O S CCCSCc1cc(....
11 1EFZ - PRF C7 H9 N5 O c1c(c2c([n....
12 3C2Y Ki = 1.5 uM S60 C10 H9 N5 O Cc1[nH]c2c....
13 1Y5X Ki = 3.7 uM E89 C18 H17 N5 O2 COc1ccc(cc....
14 1R5Y Ki = 0.35 uM DQU C8 H8 N4 O c1cc2c(cc1....
15 3RR4 Ki = 28050 nM HRD C11 H12 N6 O CNc1[nH]c2....
16 3EOU Ki = 97 nM PK3 C12 H14 N6 O2 CNc1[nH]c2....
17 4Q4Q Kd = 1638.9 nM SAQ C14 H11 N5 O S c1cc(sc1)C....
18 4E2V - PRF C7 H9 N5 O c1c(c2c([n....
19 2Z1X - PRF C7 H9 N5 O c1c(c2c([n....
20 5JXQ Ki = 7 nM 6OK C19 H20 N6 O2 c1cc(ccc1C....
21 1Q66 Ki = 1.7 uM KMB C16 H16 N4 O S c1ccc(cc1)....
22 1N2V Ki = 83 uM BDI C9 H12 N4 O2 CCCCc1[nH]....
23 1Y5W Ki = 6.9 uM NEZ C18 H17 N5 O Cc1ccc(cc1....
24 1Q63 Ki = 1.4 uM AIQ C12 H12 N6 O S c1cnc([nH]....
25 4PUL Kd = 146.1 nM 2WU C10 H10 N6 O CNc1[nH]c2....
26 3GC4 Ki = 25 nM AAQ C19 H21 N7 O CNc1[nH]c2....
27 4LBU Ki = 286 nM 1WJ C18 H24 N6 O5 CNc1[nH]c2....
28 2Z1W - BDI C9 H12 N4 O2 CCCCc1[nH]....
29 1K4G Ki = 1.4 uM AIQ C12 H12 N6 O S c1cnc([nH]....
30 1P0E - PRF C7 H9 N5 O c1c(c2c([n....
31 4LEQ Ki = 217 nM 1WK C17 H22 N6 O5 CNc1[nH]c2....
32 1P0B - PQ0 C7 H5 N5 O c1c(c2c([n....
33 2POT - GUN C5 H5 N5 O c1[nH]c2c(....
34 2QZR Ki = 55 nM S79 C20 H16 N6 O c1ccc2c(c1....
35 4Q4O Kd = 34.3 nM 2YM C16 H21 N7 O c1c2c(cc3c....
36 3S1G Ki = 6500 nM ITE C10 H9 N5 O CNc1[nH]c2....
37 4PUM Kd = 188.1 nM 2WU C10 H10 N6 O CNc1[nH]c2....
38 1S38 Ki = 7 uM MAQ C9 H9 N3 O Cc1cccc2c1....
39 1Q65 Ki = 3.5 uM BHB C13 H19 N5 O S CN(C)CCSCc....
40 3EOS Ki = 4 nM PK2 C19 H27 N7 O CNc1[nH]c2....
41 1F3E Ki = 0.2 uM DPZ C8 H8 N4 O2 c1c(cc(c2c....
42 1Y5V Ki = 1 uM NE8 C17 H15 N5 O c1ccc(cc1)....
43 1OZQ - PRF C7 H9 N5 O c1c(c2c([n....
44 4PUJ Kd = 35 nM CKR C15 H19 N7 O2 c1c2c(cc3c....
45 2BBF Ki = 7.9 uM 344 C9 H7 N5 O c1c2c(cc3c....
46 1S39 Ki = 20 nM AQO C8 H7 N3 O c1ccc2c(c1....
47 3TLL Ki = 40830 nM 62D C12 H14 N6 O CCNC1=Nc2c....
48 4PUK Kd = 52.4 nM 2WU C10 H10 N6 O CNc1[nH]c2....
49 2PWV - PQ0 C7 H5 N5 O c1c(c2c([n....
50 3GC5 Ki = 55 nM 2MQ C12 H15 N7 O CNc1[nH]c2....
51 3GE7 Ki = 2 nM AFQ C18 H25 N7 O CNc1[nH]c2....
52 4Q4R Kd = 369.2 nM SQO C15 H18 N6 O2 c1c2c(cc3c....
53 1Q4W Ki = 0.35 uM DQU C8 H8 N4 O c1cc2c(cc1....
50% Homology Family (55)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1ENU Ki = 8.3 uM APZ C8 H7 N3 O2 c1cc2c(cc1....
2 2PWU - GUN C5 H5 N5 O c1[nH]c2c(....
3 4Q4S Kd = 111.6 nM S98 C14 H12 N6 O S c1cc(sc1)C....
4 2QII - PQ0 C7 H5 N5 O c1c(c2c([n....
5 1PXG - PRF C7 H9 N5 O c1c(c2c([n....
6 4KWO Ki = 353 nM 1UD C18 H24 N6 O5 CNc1[nH]c2....
7 2Z7K Ki = 77 nM BGU C9 H8 N6 O c1c2c(cc3c....
8 3SM0 Ki = 740 nM AEK C18 H24 N6 O CNc1[nH]c2....
9 4Q4P Kd = 407.4 nM 2YO C16 H20 N6 O c1c2c(cc3c....
10 1K4H Ki = 7.7 uM APQ C12 H16 N4 O S CCCSCc1cc(....
11 1EFZ - PRF C7 H9 N5 O c1c(c2c([n....
12 3C2Y Ki = 1.5 uM S60 C10 H9 N5 O Cc1[nH]c2c....
13 1Y5X Ki = 3.7 uM E89 C18 H17 N5 O2 COc1ccc(cc....
14 1R5Y Ki = 0.35 uM DQU C8 H8 N4 O c1cc2c(cc1....
15 3RR4 Ki = 28050 nM HRD C11 H12 N6 O CNc1[nH]c2....
16 3EOU Ki = 97 nM PK3 C12 H14 N6 O2 CNc1[nH]c2....
17 4Q4Q Kd = 1638.9 nM SAQ C14 H11 N5 O S c1cc(sc1)C....
18 4E2V - PRF C7 H9 N5 O c1c(c2c([n....
19 2Z1X - PRF C7 H9 N5 O c1c(c2c([n....
20 5JXQ Ki = 7 nM 6OK C19 H20 N6 O2 c1cc(ccc1C....
21 1Q66 Ki = 1.7 uM KMB C16 H16 N4 O S c1ccc(cc1)....
22 1N2V Ki = 83 uM BDI C9 H12 N4 O2 CCCCc1[nH]....
23 1Y5W Ki = 6.9 uM NEZ C18 H17 N5 O Cc1ccc(cc1....
24 1Q63 Ki = 1.4 uM AIQ C12 H12 N6 O S c1cnc([nH]....
25 4PUL Kd = 146.1 nM 2WU C10 H10 N6 O CNc1[nH]c2....
26 3GC4 Ki = 25 nM AAQ C19 H21 N7 O CNc1[nH]c2....
27 4LBU Ki = 286 nM 1WJ C18 H24 N6 O5 CNc1[nH]c2....
28 2Z1W - BDI C9 H12 N4 O2 CCCCc1[nH]....
29 1K4G Ki = 1.4 uM AIQ C12 H12 N6 O S c1cnc([nH]....
30 1P0E - PRF C7 H9 N5 O c1c(c2c([n....
31 4LEQ Ki = 217 nM 1WK C17 H22 N6 O5 CNc1[nH]c2....
32 1P0B - PQ0 C7 H5 N5 O c1c(c2c([n....
33 2POT - GUN C5 H5 N5 O c1[nH]c2c(....
34 2QZR Ki = 55 nM S79 C20 H16 N6 O c1ccc2c(c1....
35 4Q4O Kd = 34.3 nM 2YM C16 H21 N7 O c1c2c(cc3c....
36 3S1G Ki = 6500 nM ITE C10 H9 N5 O CNc1[nH]c2....
37 4PUM Kd = 188.1 nM 2WU C10 H10 N6 O CNc1[nH]c2....
38 1S38 Ki = 7 uM MAQ C9 H9 N3 O Cc1cccc2c1....
39 1Q65 Ki = 3.5 uM BHB C13 H19 N5 O S CN(C)CCSCc....
40 3EOS Ki = 4 nM PK2 C19 H27 N7 O CNc1[nH]c2....
41 1F3E Ki = 0.2 uM DPZ C8 H8 N4 O2 c1c(cc(c2c....
42 1Y5V Ki = 1 uM NE8 C17 H15 N5 O c1ccc(cc1)....
43 1OZQ - PRF C7 H9 N5 O c1c(c2c([n....
44 4PUJ Kd = 35 nM CKR C15 H19 N7 O2 c1c2c(cc3c....
45 2BBF Ki = 7.9 uM 344 C9 H7 N5 O c1c2c(cc3c....
46 1S39 Ki = 20 nM AQO C8 H7 N3 O c1ccc2c(c1....
47 3TLL Ki = 40830 nM 62D C12 H14 N6 O CCNC1=Nc2c....
48 4PUK Kd = 52.4 nM 2WU C10 H10 N6 O CNc1[nH]c2....
49 2PWV - PQ0 C7 H5 N5 O c1c(c2c([n....
50 3GC5 Ki = 55 nM 2MQ C12 H15 N7 O CNc1[nH]c2....
51 3GE7 Ki = 2 nM AFQ C18 H25 N7 O CNc1[nH]c2....
52 4Q4R Kd = 369.2 nM SQO C15 H18 N6 O2 c1c2c(cc3c....
53 1Q4W Ki = 0.35 uM DQU C8 H8 N4 O c1cc2c(cc1....
54 6H42 - GGL C5 H9 N O4 C(CC(=O)O)....
55 6H45 - QEI C12 H15 N5 O3 c1c(c2c([n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AFQ; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 AFQ 1 1
2 PK2 0.948052 1
3 AAQ 0.637363 0.948276
4 1WK 0.556701 0.680556
5 1WJ 0.545455 0.690141
6 1UD 0.54 0.666667
7 AEK 0.45 0.965517
8 2MQ 0.430108 0.931035
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GE7; Ligand: AFQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3ge7.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3GE7; Ligand: AFQ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3ge7.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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