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Receptor
PDB id Resolution Class Description Source Keywords
1UPF 2.3 Å EC: 2.4.2.9 STRUCTURE OF THE URACIL PHOSPHORIBOSYLTRANSFERASE, MUTANT C128V BOUND TO THE DRUG 5-FLUOROURACIL TOXOPLASMA GONDII TRANSFERASE GLYCOSYLTRANSFERASE PHOSPHORIBOSYLTRANSFERASE
Ref.: CRYSTAL STRUCTURES OF TOXOPLASMA GONDII URACIL PHOSPHORIBOSYLTRANSFERASE REVEAL THE ATOMIC BASIS OF PYRIMIDINE DISCRIMINATION AND PRODRUG BINDING. EMBO J. V. 17 3219 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:599;
A:799;
A:899;
B:599;
B:799;
B:899;
C:599;
C:799;
C:899;
D:599;
D:799;
D:899;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
URF A:999;
B:999;
C:999;
D:999;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 25 uM
130.077 C4 H3 F N2 O2 C1=C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UPF 2.3 Å EC: 2.4.2.9 STRUCTURE OF THE URACIL PHOSPHORIBOSYLTRANSFERASE, MUTANT C128V BOUND TO THE DRUG 5-FLUOROURACIL TOXOPLASMA GONDII TRANSFERASE GLYCOSYLTRANSFERASE PHOSPHORIBOSYLTRANSFERASE
Ref.: CRYSTAL STRUCTURES OF TOXOPLASMA GONDII URACIL PHOSPHORIBOSYLTRANSFERASE REVEAL THE ATOMIC BASIS OF PYRIMIDINE DISCRIMINATION AND PRODRUG BINDING. EMBO J. V. 17 3219 1998
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1JLR Kd = 465 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
2 1JLS - URA C4 H4 N2 O2 C1=CNC(=O)....
3 1UPU - U5P C9 H13 N2 O9 P C1=CN(C(=O....
4 1UPF Ki = 25 uM URF C4 H3 F N2 O2 C1=C(C(=O)....
5 1BD4 - URA C4 H4 N2 O2 C1=CNC(=O)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1JLR Kd = 465 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
2 1JLS - URA C4 H4 N2 O2 C1=CNC(=O)....
3 1UPU - U5P C9 H13 N2 O9 P C1=CN(C(=O....
4 1UPF Ki = 25 uM URF C4 H3 F N2 O2 C1=C(C(=O)....
5 1BD4 - URA C4 H4 N2 O2 C1=CNC(=O)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1UPU - U5P C9 H13 N2 O9 P C1=CN(C(=O....
2 1UPF Ki = 25 uM URF C4 H3 F N2 O2 C1=C(C(=O)....
3 1BD4 - URA C4 H4 N2 O2 C1=CNC(=O)....
4 1XTT - U5P C9 H13 N2 O9 P C1=CN(C(=O....
5 1O5O - U5P C9 H13 N2 O9 P C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: URF; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 URF 1 1
2 WBU 0.466667 0.804348
3 IUR 0.451613 0.952381
4 TDR 0.451613 0.860465
5 5UC 0.451613 0.952381
6 5NU 0.441176 0.649123
7 FYU 0.411765 0.860465
8 HMU 0.4 0.74
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UPF; Ligand: URF; Similar sites found with APoc: 114
This union binding pocket(no: 1) in the query (biounit: 1upf.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3ACC 5GP None
2 2PS1 PRP None
3 2PS1 ORO None
4 3CTR MGP None
5 1XKQ NDP None
6 1JG0 UMP None
7 1DQN IMU 0.892857
8 5G6U YJM 0.892857
9 1QK3 5GP 1.33929
10 5VJN IR8 1.60428
11 5VJN ADE 1.60428
12 6FCH PRP 1.68539
13 2GU8 796 1.78571
14 5WHU SIA GAL GLC 2.01342
15 3K0T BGC 2.0979
16 3A7R LAQ 2.23214
17 2BNE U5P 2.23214
18 4ISK UMP 2.23214
19 5H3A UMP 2.67857
20 1JPA ANP 2.67857
21 5WXU FLC 2.67857
22 1ME8 RVP 2.67857
23 1XCL SAH 3.125
24 5GVR LMR 3.125
25 2PWY SAH 3.125
26 1DL5 SAH 3.125
27 3GD8 GOL 3.13901
28 1P1C SAH 3.51759
29 3OZG SSI 3.57143
30 2JKY 5GP 3.75587
31 5TCI MLI 4.01786
32 5WS9 OXL 4.01786
33 5IJJ I6P 4.16667
34 2BIF SIN 4.46429
35 5W6Y TRP 4.46429
36 5KVA SAM 4.67626
37 6AR9 3L4 4.91071
38 1QH9 LAC 4.91071
39 4P83 U5P 4.94506
40 3MB5 SAM 5.35714
41 1D6S MET PLP 5.35714
42 1D6S PLP MET 5.35714
43 4PL9 ADP 5.46448
44 3E3U NVC 5.58376
45 1KZL CRM 5.76923
46 1J3I UMP 5.79268
47 5UBG PRT 5.80357
48 3HVJ 705 5.88235
49 6APV 3L4 6.01852
50 5FUI APY 6.06061
51 6FQZ 6PG 6.25
52 4RW3 DKA 6.25
53 3G6K FAD 6.25
54 1Q9I FAD 6.25
55 1Q9I TEO 6.25
56 3W8X FTK 6.25
57 3W8X FAD 6.25
58 3G6K POP 6.25
59 1RJW ETF 6.25
60 3GRU AMP 6.25
61 1WRA PC 6.25
62 1LH0 PRP 6.57277
63 1LH0 ORO 6.57277
64 4YSW NAI 6.69643
65 4YSW FAD 6.69643
66 1V97 FAD 6.69643
67 1XHL NDP 6.69643
68 3FWN ATR 6.69643
69 2G7C GLA GAL NAG 6.69643
70 1RDL MMA 7.07965
71 1WG8 SAM 7.14286
72 2WSB NAD 7.14286
73 3LN9 FLC 7.19424
74 2FXV 5GP 7.2165
75 1UW1 ADP 7.5
76 4RHY 3QG 7.9602
77 4POO SAM 8
78 3HQP OXL 8.03571
79 1M5B BN1 8.48214
80 1DNP MHF 8.48214
81 2IZ1 RES 8.48214
82 2QLU ADE 8.48214
83 1JG3 ADN 8.92857
84 1P19 IMP 9.04977
85 5D63 FUC GAL GLA 9.375
86 1B74 DGN 9.375
87 2JBH 5GP 9.82143
88 3NRZ FAD 9.82143
89 1N2X SAM 9.82143
90 1FIQ FAD 9.82143
91 1P4A PCP 10.2679
92 5Y6Q FAD 10.7143
93 2IDO TMP 10.8434
94 1V7C HEY 11.1111
95 1L3I SAH 11.4583
96 5LQ8 GB 12.0536
97 3A3B FMN 12.1053
98 3A3B RBF 12.1053
99 4D9C PMP 12.5
100 1HGX 5GP 12.5683
101 4V36 LYN 12.9464
102 1MZV AMP 13.3929
103 3AI3 SOL 13.3929
104 4P86 5GP 13.6612
105 4JLS 3ZE 16.4474
106 1QB7 ADE 16.5179
107 1L1Q 9DA 17.7419
108 4NRT 2NG 18.3036
109 4UCI ADN 18.75
110 1BZY IMU 18.894
111 5FM0 WAQ 19.6429
112 1PZM 5GP 21.327
113 3MBI HSX 21.4286
114 3VC3 C6P 27.6786
Pocket No.: 2; Query (leader) PDB : 1UPF; Ligand: URF; Similar sites found with APoc: 75
This union binding pocket(no: 2) in the query (biounit: 1upf.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1ONI BEZ None
2 1GAR U89 1.88679
3 5B3A 0JO 2.23214
4 5UC9 MYR 2.23214
5 3C3Y SAH 2.67857
6 4HMT NNV 2.67857
7 3B8X G4M 2.67857
8 6AM8 PLT 2.67857
9 5GWT SIN 2.67857
10 2HNK SAH 2.67857
11 4K26 SFF 2.67857
12 2BW7 ECS 2.73973
13 5THY SAH 3.125
14 5ULP KB1 3.125
15 3FPF TNA 3.125
16 3FPF MTA 3.125
17 1R18 SAH 3.125
18 1LQY BB2 3.26087
19 2QQ0 THM 3.26087
20 1MID LAP 3.2967
21 6BMN PAP 3.57143
22 1T3Q FAD 3.57143
23 5ERG SAM 3.57143
24 3ZV6 4HB 3.57143
25 3ZV6 NAD 3.57143
26 4L9Z OXL 3.57143
27 5D85 P1T 4.01786
28 6C2Z P1T 4.01786
29 3HRD FAD 4.01786
30 5OJI ISN 4.01786
31 5OJI NAP 4.01786
32 1EDO NAP 4.01786
33 4NAE 1GP 4.01786
34 2AE2 NAP 4.01786
35 2AE2 PTO 4.01786
36 4K7O EKZ 4.16667
37 5NUL FMN 4.34783
38 3PC3 P1T 4.46429
39 1PS9 FAD 4.46429
40 1I1N SAH 4.46429
41 5C9P FUC 4.46429
42 1GVF PGH 4.46429
43 1USF NAP 4.49438
44 3S1S SAH 4.91071
45 5Z3I ADE 4.91071
46 4J56 FAD 5.26316
47 3ZEI AWH 5.35714
48 5AE2 FYC 5.35714
49 5AE2 FAD 5.35714
50 5Y5Q DUT 5.74713
51 1J0D 5PA 5.80357
52 2V3V MGD 6.25
53 4Q86 AMP 6.25
54 1JJE BYS 7.20721
55 1Q5H DUD 7.48299
56 1ELU PDA 7.58929
57 2WSI FAD 8.03571
58 2V92 AMP 8.04598
59 2V92 ATP 8.04598
60 5CLO NS8 8.47458
61 5G5G FAD 8.48214
62 5G5G MCN 8.48214
63 3H86 AP5 8.85417
64 3AY6 BGC 8.92857
65 3AY6 NAI 8.92857
66 5HMY LNY 9.375
67 3X44 PUS 9.82143
68 1FFU FAD 11.0429
69 1N62 FAD 11.1607
70 3VZS CAA 16.9643
71 4L80 OXL 17.8571
72 2NVA PL2 18.75
73 4UCI SAM 18.75
74 1UWK NAD 19.1964
75 1UWK URO 19.1964
Pocket No.: 3; Query (leader) PDB : 1UPF; Ligand: URF; Similar sites found with APoc: 84
This union binding pocket(no: 3) in the query (biounit: 1upf.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3WB0 FEG None
2 5DF1 58X 1.33929
3 5DF1 NAP 1.33929
4 4WB6 ATP 1.78571
5 1J0X NAD 1.78571
6 4UP3 FAD 2.23214
7 1DDU DDU 2.23214
8 4M52 FAD 2.23214
9 1RM0 D6P 2.23214
10 2AWN ADP 2.67857
11 4TWP AXI 2.67857
12 1KOL NAD 2.67857
13 3QWI NAP 2.67857
14 3QWI CUE 2.67857
15 4V15 PLP 2.67857
16 2GQT FAD 3.125
17 2G50 PYR 3.125
18 5FEU NAP 3.125
19 2D3N GLC GLC GLC 3.125
20 2UUU PL3 3.125
21 2UUU FAD 3.125
22 3AB4 THR 3.125
23 3V1Y NAD 3.125
24 1HSL HIS 3.57143
25 4KFU ACP 3.77358
26 5FFF NAP 4.01786
27 5FFF 5XC 4.01786
28 1Z6Z NAP 4.01786
29 4PPF FLC 4.46429
30 4Z0H NAD 4.46429
31 1USI PHE 4.46429
32 1HSK FAD 4.91071
33 5A5W GUO 4.91071
34 2XZ9 PYR 4.91071
35 2Z9I GLY ALA THR VAL 4.91071
36 5NW7 9C2 4.91071
37 3W6X HZP 4.91071
38 4ZOH FAD 5.35714
39 4J7U YTZ 5.35714
40 3AYI FAD 5.35714
41 3AYI HCI 5.35714
42 1G0N PHH 5.35714
43 1G0N NDP 5.35714
44 4J7U NAP 5.35714
45 5B4T NAD 5.35714
46 5B4T 3HR 5.35714
47 5E5U MLI 5.80357
48 1RJ9 GCP 5.80357
49 4KQI NIO 6.25
50 1DSS NAD 6.25
51 4KQI RBZ 6.25
52 4ZUL UN1 6.25
53 2HYQ MAN MAN 6.55738
54 3FWN 6PG 6.69643
55 1MRH FMC 6.69643
56 2JJK R15 6.69643
57 3NUG NAD 6.69643
58 5W75 SUC 7.14286
59 4JB1 FAD 7.58929
60 4JB1 NAP 7.58929
61 3O0Q ADN 7.58929
62 3O0Q TTP 7.58929
63 3O0Q GDP 7.58929
64 4KCT PYR 8.03571
65 4ARU TLA 8.03571
66 2Y8L ADP 8.04598
67 3OID NDP 8.48214
68 5CSS G3P 8.92857
69 4OKE AMP 8.92857
70 3R7F CP 9.375
71 2I0K FAD 9.82143
72 1RRC ADP 11.1607
73 4YMU ATP 11.3636
74 1C3M MAN MAN 12.2449
75 2MBR FAD 12.5
76 2MBR EPU 12.5
77 3B5J 12D 13.3929
78 1OBD AMP 14.7321
79 3LQV ADE 16.5217
80 1RM6 FAD 18.0124
81 5WGR FAD 21.4286
82 4DDY DN6 22.3214
83 2UYP PPI 31.7829
84 2UYN 2KT 31.7829
Pocket No.: 4; Query (leader) PDB : 1UPF; Ligand: URF; Similar sites found with APoc: 32
This union binding pocket(no: 4) in the query (biounit: 1upf.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZZL TRP None
2 3GXZ NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN None
3 3LTW HLZ None
4 1TUK PGM None
5 3B8Y ADA ADA ADA ADA 1.78571
6 3GU3 SAH 2.23214
7 3KU0 ADE 2.23214
8 5MB4 NAG 2.67857
9 5MB4 NDG 2.67857
10 5OCQ CIT 3.125
11 4U5I BXP 3.125
12 3AB4 LYS 3.125
13 4CUB GAL NAG 3.27869
14 5JBX MLI 3.57143
15 5CDH TLA 4.01786
16 5XK9 GST 4.01786
17 2IOY RIP 4.46429
18 3ITJ CIT 4.91071
19 1A5V Y3 5.06329
20 5YBL AKG 5.35714
21 5CIC 51R 5.55556
22 1IZC PYR 6.25
23 1YFZ IMP 6.34146
24 2WQN ADP 6.69643
25 5EY0 GTP 7.29927
26 1BCJ NGA 8.44156
27 5LOL GSH 9.76744
28 1JJV ATP 10.1942
29 4JX1 CAH 11.5044
30 1FQJ ALF 14.966
31 1FQK ALF 14.966
32 4AP9 1PS 17.9104
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