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Receptor
PDB id Resolution Class Description Source Keywords
5JSQ 1.5 Å EC: 2.4.2.8 TRYPANOSOME BRUCEI HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANFE COMPLEX WITH A 9-[7-(PHOSPHONOHEPTYL]GUANINE TRYPANOSOMA BRUCEI BRUCEI INHIBITOR COMPLEX DIMER ENZYME TRANSFERASE
Ref.: CRYSTAL STRUCTURES AND INHIBITION OF TRYPANOSOMA BR HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE. SCI REP V. 6 35894 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG A:302;
B:302;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
SO4 A:306;
B:305;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
GOL A:304;
B:303;
A:303;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG B:304;
A:305;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
6MS A:301;
B:301;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
Ki = 21.3 uM
315.265 C11 H18 N5 O4 P c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6APV 1.99 Å EC: 2.4.2.8 TRYPANOSOMA BRUCEI HYPOXANTHINE GUANINE PHOSPHORIBOSYLTRANSF COMPLEX WITH [(2-{[2-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-E THYL][(E)-2-PHOSPHONOETHENYL]AMINO}ETHOXY)METHYL]PHOSPHONI TRYPANOSOMA BRUCEI BRUCEI TRYPANOSOMA BRUCEI PURINE SALVAGE ACYCLIC NUCLEOSIDE BIPHOTRANSFERASE
Ref.: EVALUATION OF THE TRYPANOSOMA BRUCEI 6-OXOPURINE SA PATHWAY AS A POTENTIAL TARGET FOR DRUG DISCOVERY. PLOS NEGL TROP DIS V. 12 06301 2018
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5KAM Ki = 77.3 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 6APS Ki = 0.22 uM SV2 C11 H19 N5 O9 P2 c1nc2c(n1C....
3 6APU Ki = 13.46 uM 3L6 C12 H22 N7 O4 P c1nc2c(n1C....
4 5JSQ Ki = 21.3 uM 6MS C11 H18 N5 O4 P c1nc2c(n1C....
5 6APV Ki = 0.11 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
6 6APT Ki = 0.89 uM 45T C12 H21 N5 O9 P2 c1nc2c(n1C....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 5KAM Ki = 77.3 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
2 6APS Ki = 0.22 uM SV2 C11 H19 N5 O9 P2 c1nc2c(n1C....
3 6APU Ki = 13.46 uM 3L6 C12 H22 N7 O4 P c1nc2c(n1C....
4 5JSQ Ki = 21.3 uM 6MS C11 H18 N5 O4 P c1nc2c(n1C....
5 6APV Ki = 0.11 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
6 6APT Ki = 0.89 uM 45T C12 H21 N5 O9 P2 c1nc2c(n1C....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1PZM - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
2 5KAM Ki = 77.3 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
3 6APS Ki = 0.22 uM SV2 C11 H19 N5 O9 P2 c1nc2c(n1C....
4 6APU Ki = 13.46 uM 3L6 C12 H22 N7 O4 P c1nc2c(n1C....
5 5JSQ Ki = 21.3 uM 6MS C11 H18 N5 O4 P c1nc2c(n1C....
6 6APV Ki = 0.11 uM 3L4 C12 H20 N6 O8 P2 c1nc2c(n1C....
7 6APT Ki = 0.89 uM 45T C12 H21 N5 O9 P2 c1nc2c(n1C....
8 4RHY Ki = 1.13 uM 3QG C15 H29 N6 O10 P3 c1nc2c(n1C....
9 4RHX Ki = 1.6 uM 3QF C15 H27 N7 O8 P2 c1nc2c(n1C....
10 1HGX - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
11 1I0L - PRP C5 H13 O14 P3 C([C@@H]1[....
12 1TC2 - PRP C5 H13 O14 P3 C([C@@H]1[....
13 1I0I - PRP C5 H13 O14 P3 C([C@@H]1[....
14 1P19 Kd = 76.8 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
15 1P18 - PRP C5 H13 O14 P3 C([C@@H]1[....
16 1TC1 ic50 > 2 mM FMB C10 H12 N4 O5 C1=Nc2c(n[....
17 1I14 - PRP C5 H13 O14 P3 C([C@@H]1[....
18 1I13 - PRP C5 H13 O14 P3 C([C@@H]1[....
19 3ACD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
20 3ACC - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
21 1YFZ Ki = 45 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6MS; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 6MS 1 1
2 HA1 0.666667 0.917808
3 3L6 0.6 0.958333
4 PE2 0.550725 0.786667
5 3QF 0.54321 0.971831
6 3L4 0.505882 0.884615
7 AC2 0.5 0.766234
8 9YP 0.47619 0.883117
9 45T 0.47619 0.883117
10 GA2 0.472973 0.734177
11 TXC 0.402299 0.725
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6APV; Ligand: 3L4; Similar sites found with APoc: 94
This union binding pocket(no: 1) in the query (biounit: 6apv.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3GXZ NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN None
2 1UW1 ADP None
3 2RDK MAN MAN None
4 1PVN MZP 0.925926
5 2X2T GAL NGA 1.30719
6 1NME 159 1.36986
7 1XCL SAH 1.38889
8 3QH2 3NM 1.38889
9 2WJG GDP 1.59574
10 5LQ8 GB 1.77305
11 5G6U YJM 1.85185
12 1P1C SAH 2.01005
13 5UBG PRT 2.31481
14 1QHO MAL 2.31481
15 3MB5 SAM 2.31481
16 4K6B GLU 2.48447
17 3P7G MAN 2.73973
18 3EF0 ALF 2.77778
19 3QTP 2PG 2.77778
20 4EIL UMP 2.77778
21 5BOE PEP 2.77778
22 5Y5Q DUT 2.87356
23 5LNE A2G GAL 3.04878
24 1LOP SIN ALA PRO ALA NIT 3.04878
25 3C3D FO1 3.24074
26 5TCI MLI 3.24074
27 1JG0 UMP 3.24074
28 5L2R MLA 3.24074
29 6CDZ UMP 3.24074
30 2A9W UMP 3.24074
31 3HVJ 705 3.24074
32 4ISK UMP 3.24074
33 1TSD UMP 3.24074
34 1NCE UMP 3.24074
35 1TLC DGP 3.24074
36 1ZPR UMP 3.24074
37 1SYN UMP 3.24074
38 4OYA 1VE 3.7037
39 1SKQ GDP 3.7037
40 6FA4 D1W 4.04624
41 5KVA SAM 4.16667
42 3LN9 FLC 4.31655
43 1JG3 ADN 4.62963
44 4XJ2 FMN 4.78723
45 1L1Q 9DA 4.83871
46 3W8X FTK 5.09259
47 3W8X FAD 5.09259
48 5O3N 4LU 5.09259
49 1P4A PCP 5.55556
50 1J3I UMP 5.55556
51 5H3A UMP 5.55556
52 1B5E DCM 5.55556
53 5H3A D16 5.55556
54 6FCH PRP 5.61798
55 1UPF URF 6.01852
56 1NAA 6FA 6.01852
57 4YSW NAI 6.48148
58 4NAE 1GP 6.48148
59 4YSW FAD 6.48148
60 3W6X HZP 6.48148
61 5WHU SIA 6.71141
62 3MBI HSX 6.94444
63 1RDL MMA 7.07965
64 2C5A NAD 7.40741
65 2C5A GDC 7.40741
66 1YQS BSA 7.40741
67 2CXG GLC GLC 7.87037
68 3NRZ FAD 8.33333
69 1FIQ FAD 8.33333
70 1V97 FAD 8.33333
71 3E3U NVC 8.62944
72 4WQQ MAN 9.21986
73 1MZV AMP 9.25926
74 3E5P PPI 9.25926
75 3C3Y SAH 9.25926
76 1LH0 PRP 9.85915
77 1LH0 ORO 9.85915
78 1QB7 ADE 10.1852
79 1F28 UMP 10.1852
80 6MJ7 ARG 10.9091
81 2PS1 PRP 11.1111
82 2PS1 ORO 11.1111
83 1FFU FAD 12.5
84 2JDU MFU 14.7826
85 2FXV 5GP 17.5258
86 1O5O U5P 20.3704
87 4P83 U5P 20.8791
88 2AAZ UMP 21.2963
89 5VJN ADE 21.9251
90 5VJN IR8 21.9251
91 4P86 5GP 22.9508
92 1XTT U5P 28.2407
93 5YW5 ADE 34.6369
94 4JLS 3ZE 39.4737
Pocket No.: 2; Query (leader) PDB : 6APV; Ligand: 3L4; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 6apv.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3WUD GLC GAL None
2 1UQX MMA None
3 5OCQ CIT 1.85185
4 3RS8 ALA TRP LEU PHE GLU ALA 2.78884
5 1XX6 ADP 3.14136
6 6H3O FAD 3.24074
7 5T63 ALA ALA ALA ALA 3.24074
8 3GP3 SEP 3.50195
9 3FDZ 3PG 3.50195
10 2XZ9 PYR 3.7037
11 5WXU FLC 4.16667
12 5HSA FAS 4.62963
13 3ICS FAD 5.09259
14 3ICR FAD 5.09259
15 3GD8 GOL 6.01852
16 1RM0 NAI 6.01852
17 3NTD FAD 7.87037
18 1N62 FAD 8.33333
19 1LNX URI 8.64198
20 3HQ9 OXL 8.7963
21 5G5G FAD 10.6481
22 1T3Q FAD 12.963
23 3HRD FAD 15.2778
Pocket No.: 3; Query (leader) PDB : 6APV; Ligand: 3L4; Similar sites found with APoc: 61
This union binding pocket(no: 3) in the query (biounit: 6apv.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3F81 STT None
2 1JJV ATP None
3 4LHD GLY 1.85185
4 4KFU ACP 1.88679
5 1VBO MAN 2.01342
6 1VBO MAN MAN MAN 2.01342
7 5GS9 ARG 2.31481
8 1J78 OLA 2.31481
9 2BO4 FLC 2.31481
10 5T96 79J 2.31481
11 6BYF CIT 2.35294
12 4PPF FLC 2.77778
13 3LRE ADP 2.77778
14 4R2I ANP 2.85714
15 4J0Q GDP 3.00231
16 1B4P GPS 3.24074
17 2AWN ADP 3.24074
18 1AXW UMP 3.24074
19 1YQT ADP 3.24074
20 5YV5 ADP 3.24074
21 2D2F ADP 3.24074
22 1AIQ UMP 3.24074
23 5TSH ADP 3.24074
24 5FJJ MAN 3.24074
25 6CDZ UMC 3.24074
26 5AO7 AH0 NAG 3.24074
27 2WHX ADP 3.7037
28 1II5 GLU 3.7037
29 5BV6 35G 3.94737
30 6A46 DCM 4.16667
31 1G8S MET 4.16667
32 4AG9 COA 4.24242
33 4PYA 2X3 4.34783
34 3PNA CMP 4.54545
35 2AJH MET 4.59184
36 3OF1 CMP 4.62963
37 3SHR CMP 5.09259
38 1GOJ ADP 5.09259
39 2IDO TMP 5.37634
40 5TEF GTG 5.55556
41 1G6H ADP 5.55556
42 3AB4 LYS 5.61798
43 5VLQ ANP 6.01852
44 1XPJ TLA 6.34921
45 2VVG ADP 6.48148
46 4IF4 BEF 7.69231
47 4XNV BUR 8.33333
48 4IEE AGS 8.33333
49 1KZL CRM 8.65385
50 1RRC ADP 8.7963
51 1JJ7 ADP 8.7963
52 3RC3 ANP 8.7963
53 4R98 GNH 8.7963
54 4U00 ADP 9.72222
55 4PTN PYR 9.72222
56 1V84 UDP 9.88142
57 1XVB BHL 10.6481
58 4GQY AMP 10.9091
59 1KYZ FER 11.5741
60 5E5U MLI 18.9815
61 3KO0 TFP 34.6535
Pocket No.: 4; Query (leader) PDB : 6APV; Ligand: 3L4; Similar sites found with APoc: 11
This union binding pocket(no: 4) in the query (biounit: 6apv.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4IJ6 SEP 1.4218
2 2A9W GA9 3.24074
3 5FG3 GDP 3.7037
4 3GUZ PAF 3.97727
5 3I9U DTU 4.16667
6 5M04 GDP 4.62963
7 3EC1 GDP 5.42005
8 5H6S HDH 6.94444
9 5X30 HCS 8.7963
10 2BOI MFU 13.2743
11 2NNJ 225 13.8889
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