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Receptor
PDB id Resolution Class Description Source Keywords
1XTT 1.8 Å EC: 2.4.2.9 SULFOLOBUS SOLFATARICUS URACIL PHOSPHORIBOSYLTRANSFERASE IN WITH URIDINE 5'-MONOPHOSPHATE (UMP) SULFOLOBUS SOLFATARICUS TETRAMER TYPE 1 PHOSPHORIBOSYLTRANSFERASE UMP COMPLEX TRA
Ref.: ALLOSTERIC REGULATION AND COMMUNICATION BETWEEN SUB URACIL PHOSPHORIBOSYLTRANSFERASE FROM SULFOLOBUS SOLFATARICUS(,) BIOCHEMISTRY V. 44 883 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY B:2252;
D:4252;
Invalid;
Invalid;
none;
none;
submit data
60.052 C2 H4 O2 CC(=O...
U5P A:1250;
B:2250;
C:3250;
D:4250;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
324.181 C9 H13 N2 O9 P C1=CN...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XTT 1.8 Å EC: 2.4.2.9 SULFOLOBUS SOLFATARICUS URACIL PHOSPHORIBOSYLTRANSFERASE IN WITH URIDINE 5'-MONOPHOSPHATE (UMP) SULFOLOBUS SOLFATARICUS TETRAMER TYPE 1 PHOSPHORIBOSYLTRANSFERASE UMP COMPLEX TRA
Ref.: ALLOSTERIC REGULATION AND COMMUNICATION BETWEEN SUB URACIL PHOSPHORIBOSYLTRANSFERASE FROM SULFOLOBUS SOLFATARICUS(,) BIOCHEMISTRY V. 44 883 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1XTT - U5P C9 H13 N2 O9 P C1=CN(C(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1XTT - U5P C9 H13 N2 O9 P C1=CN(C(=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: U5P; Similar ligands found: 121
No: Ligand ECFP6 Tc MDL keys Tc
1 U 1 1
2 U5P 1 1
3 44P 0.790323 0.941176
4 UDP 0.78125 0.984615
5 UTP 0.746269 0.984615
6 2KH 0.735294 0.955224
7 UDP UDP 0.727273 0.953846
8 UPU 0.694444 0.954545
9 UNP 0.690141 0.955224
10 660 0.662338 0.913043
11 URM 0.662338 0.913043
12 URI 0.661017 0.848485
13 GUD 0.641026 0.926471
14 UFM 0.641026 0.926471
15 UPG 0.641026 0.926471
16 GDU 0.641026 0.926471
17 UPF 0.6375 0.875
18 U2F 0.6375 0.875
19 Y6W 0.632911 0.875
20 UDH 0.628205 0.851351
21 UPP 0.628205 0.926471
22 UFG 0.617284 0.875
23 CJB 0.603175 0.80597
24 UDX 0.597561 0.926471
25 UAD 0.597561 0.926471
26 3UC 0.588235 0.875
27 U U 0.585366 0.969697
28 UGB 0.583333 0.940298
29 USQ 0.583333 0.807692
30 UGA 0.583333 0.940298
31 5FU 0.57971 0.927536
32 G3N 0.576471 0.9
33 UA3 0.573529 0.953846
34 U3P 0.573529 0.953846
35 CAR 0.571429 0.941176
36 C 0.571429 0.941176
37 C5P 0.571429 0.941176
38 UDM 0.568182 0.9
39 5BU 0.56338 0.927536
40 U4S 0.557143 0.763889
41 UD1 0.555556 0.913043
42 UD2 0.555556 0.913043
43 CSQ 0.550562 0.863014
44 CSV 0.550562 0.863014
45 U2S 0.541667 0.777778
46 U3S 0.541667 0.763889
47 CNU 0.540541 0.941176
48 S5P 0.535211 0.901408
49 16B 0.534247 0.901408
50 U2P 0.528571 0.939394
51 DU 0.527778 0.911765
52 UMP 0.527778 0.911765
53 HP7 0.526882 0.926471
54 UD7 0.526882 0.913043
55 MJZ 0.521277 0.9
56 UP6 0.521127 0.884058
57 12V 0.515789 0.887324
58 F5G 0.515789 0.913043
59 UD4 0.515789 0.9
60 HWU 0.515789 0.887324
61 F5P 0.515789 0.9
62 BMP 0.513889 0.955224
63 UP5 0.510204 0.84
64 DKX 0.507246 0.732394
65 NUP 0.506849 0.927536
66 U6M 0.506849 0.969697
67 IUG 0.505155 0.797468
68 EPZ 0.5 0.9
69 U1S 0.5 0.76
70 4TC 0.5 0.818182
71 JW5 0.5 0.955224
72 EEB 0.49505 0.887324
73 A U 0.49505 0.815789
74 EPU 0.49505 0.887324
75 UDZ 0.494949 0.84
76 H2U 0.486111 0.911765
77 OMP 0.480519 0.969697
78 6AU 0.480519 0.969697
79 6CN 0.480519 0.941176
80 TKW 0.48 0.927536
81 UMF 0.479452 0.869565
82 UUA 0.477612 0.757576
83 U U U U 0.476744 0.954545
84 BMQ 0.472222 0.939394
85 PUP 0.47191 0.926471
86 G U 0.471154 0.797468
87 5HM 0.467532 0.888889
88 O7E 0.463415 0.941176
89 ICR 0.460526 0.830986
90 UMA 0.458716 0.9
91 O7M 0.45679 0.941176
92 UC5 0.455696 0.885714
93 UTP U U U 0.454545 0.909091
94 CDP 0.45 0.927536
95 2TU 0.449275 0.760563
96 FNU 0.441558 0.876712
97 2QR 0.439655 0.810127
98 DUD 0.4375 0.898551
99 N3E 0.4375 0.743243
100 2OM 0.435897 0.925373
101 U21 0.434783 0.797468
102 U20 0.434783 0.797468
103 U22 0.434783 0.777778
104 DUT 0.433735 0.898551
105 HF4 0.433735 0.927536
106 CTP 0.433735 0.927536
107 8OP 0.428571 0.849315
108 8GM 0.421687 0.853333
109 5GW 0.420455 0.927536
110 U A A U 0.418803 0.853333
111 4RA 0.414634 0.842105
112 DUP 0.411765 0.873239
113 DUN 0.409639 0.873239
114 UD0 0.408 0.831169
115 UVC 0.407895 0.842857
116 UM3 0.407895 0.897059
117 C5G 0.404255 0.875
118 UPA 0.401869 0.828947
119 A U C C 0.401639 0.794872
120 UAG 0.4 0.851351
121 A G U 0.4 0.7875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XTT; Ligand: U5P; Similar sites found with APoc: 174
This union binding pocket(no: 1) in the query (biounit: 1xtt.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1QK3 5GP None
2 2MBR EPU 0.925926
3 3G5D 1N1 1.38889
4 1G0N NDP 1.38889
5 1G0N PHH 1.38889
6 2FXV 5GP 1.54639
7 2IMG MLT 1.98676
8 1DQN IMU 2.31481
9 2PWY SAH 2.31481
10 2GQT FAD 2.31481
11 4C2C ALA ALA ALA 2.31481
12 2HNK SAH 2.31481
13 3VYW SAM 2.31481
14 1A0J BEN 2.31481
15 4YSW NAI 2.77778
16 4YSW FAD 2.77778
17 5AE2 FYC 2.77778
18 5AE2 FAD 2.77778
19 3VC3 C6P 2.77778
20 3ITJ CIT 2.77778
21 2Q4W FAD 2.77778
22 4PPF FLC 2.77778
23 5XH2 NPO 2.77778
24 3ITJ FAD 2.77778
25 1ZEM NAD 2.77778
26 4ITU 1HS 2.97398
27 4POO SAM 3
28 3MB5 SAM 3.24074
29 1R18 SAH 3.24074
30 1YXM ADE 3.24074
31 2RIF AMP 3.5461
32 2NYA MGD 3.7037
33 3PC3 P1T 3.7037
34 1J0D 5PA 3.7037
35 4UCI SAM 3.7037
36 1WG8 SAM 3.7037
37 3ZEI AWH 3.7037
38 4LZJ 22H 3.7037
39 3GD8 GOL 3.7037
40 2YVJ FAD 3.7037
41 1RC0 KT5 3.82775
42 1P4A PCP 4.16667
43 6CAM BGC 4.16667
44 1I1N SAH 4.16667
45 5XHA FRU 4.16667
46 3B8Y ADA ADA ADA ADA 4.16667
47 5BUK FAD 4.16667
48 3WB0 FEG 4.21687
49 5GGN LEC 4.26829
50 4P86 5GP 4.37158
51 1TZD ADP 4.62963
52 5WGR FAD 4.62963
53 1HGX 5GP 4.91803
54 1D6S MET PLP 5.09259
55 1D6S PLP MET 5.09259
56 2IZ1 ATR 5.09259
57 1YY5 FAD 5.09259
58 1WN3 HXC 5.14706
59 2I0K FAD 5.55556
60 1V8B NAD 5.55556
61 3U4C NDP 5.55556
62 2BNE U5P 5.55556
63 6AR9 3L4 6.01852
64 1FFU FAD 6.01852
65 1FFU CDP 6.01852
66 1WRA PC 6.01852
67 4J56 FAD 6.14035
68 6FCH PRP 6.17978
69 1NX0 ALA LYS ALA ILE ALA 6.35838
70 5KVA SAM 6.47482
71 1RLJ FMN 6.47482
72 3HRD FAD 6.48148
73 1V7C HEY 6.48148
74 4NAE 1GP 6.48148
75 1HSK FAD 6.48148
76 4G1V FAD 6.48148
77 1N2X SAM 6.48148
78 5TTJ FAD 6.48148
79 3IB1 IMN 6.48148
80 4Y30 49L 6.48148
81 4Y30 SAH 6.48148
82 3NKS FAD 6.48148
83 3ZV6 NAD 6.48148
84 3ZV6 4HB 6.48148
85 1LH0 ORO 6.57277
86 1LH0 PRP 6.57277
87 3ACC 5GP 6.62983
88 1Q0S SAH 6.94444
89 2Z9V PXM 6.94444
90 1T3Q FAD 7.40741
91 2CUL FAD 7.40741
92 6FQZ 6PG 7.87037
93 6C2Z P1T 7.87037
94 2IVD FAD 7.87037
95 3W2E NAD 7.87037
96 3W2E FAD 7.87037
97 5Y6Q FAD 8.33333
98 3W8X FAD 8.33333
99 3W8X FTK 8.33333
100 4RPL FAD 8.33333
101 1G51 AMP 8.33333
102 2JKY 5GP 8.4507
103 5VJN ADE 8.55615
104 5VJN IR8 8.55615
105 1RM6 FAD 8.69565
106 1RM6 PCD 8.69565
107 1MID LAP 8.79121
108 2V3V MGD 8.7963
109 3NRZ FAD 8.7963
110 1FIQ FAD 8.7963
111 1F0X FAD 8.7963
112 1I8T FAD 8.7963
113 2PS1 PRP 9.25926
114 2PS1 ORO 9.25926
115 5ERG SAM 9.25926
116 3C3Y SAH 9.25926
117 4WOP CTP 9.25926
118 4P83 U5P 9.34066
119 3OZG SSI 9.72222
120 1UH4 GLC GLC GLC GLC GLC GLC 9.72222
121 5UBG PRT 10.1852
122 1BZY IMU 10.1852
123 5G5G FAD 10.1852
124 3FPF MTA 10.1852
125 3FPF TNA 10.1852
126 4J7U NAP 10.1852
127 2RAB FAD 10.1852
128 4J7U YTZ 10.1852
129 1MZV AMP 10.6481
130 1QB7 ADE 10.6481
131 1LYX PGA 10.6481
132 1Z6Z NAP 10.6481
133 2ZJ5 ADP 10.6481
134 1L1Q 9DA 10.7527
135 3MBI HSX 11.1111
136 1XCL SAH 11.1111
137 3S1S SAH 11.1111
138 2XMY CDK 11.1111
139 4JLS 3ZE 11.1842
140 2WPB ZZI 11.5741
141 4WZA ADP 12.037
142 3FWN 6PG 12.037
143 3VEH 0GA 12.037
144 1P1C SAH 12.0603
145 4AUT FAD 12.5
146 2WTX VDO 12.5
147 2O3Z AI7 12.963
148 4P8K 38C 12.963
149 4P8K FAD 12.963
150 1JG3 ADN 13.4259
151 2JBH 5GP 13.8889
152 4D9C PMP 14.3519
153 3X44 PUS 14.3519
154 1PZM 5GP 14.6919
155 2XZ9 PYR 14.8148
156 3LN9 FLC 15.1079
157 5MBX FAD 15.2778
158 5MBX SP5 15.2778
159 5B3A 0JO 15.7407
160 1I9G SAM 15.7407
161 1V97 FAD 16.2037
162 1N62 FAD 16.2037
163 1C3X 8IG 16.2037
164 1DL5 SAH 16.6667
165 2Z3Y F2N 18.0556
166 4U7W NDP 18.0556
167 6AM8 PLT 18.0556
168 6CUZ FEV 18.5185
169 5D85 P1T 18.9815
170 4ZOH FAD 18.9815
171 4EMJ FAD 20.5607
172 1P19 IMP 22.6852
173 4RHY 3QG 27.3632
174 6APV 3L4 28.2407
Pocket No.: 2; Query (leader) PDB : 1XTT; Ligand: U5P; Similar sites found with APoc: 65
This union binding pocket(no: 2) in the query (biounit: 1xtt.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3AI8 HNQ None
2 2Z9I GLY ALA THR VAL 2.31481
3 3KU0 ADE 2.31481
4 4JB1 FAD 2.31481
5 4JB1 NAP 2.31481
6 2X2T GAL NGA 2.61438
7 5GVR LMR 2.77778
8 2CI5 HCS 2.77778
9 3HVJ 705 2.77778
10 1GET NAP 2.77778
11 1GET FAD 2.77778
12 2G50 ALA 2.77778
13 1G8K MGD 2.77778
14 6FLZ MMA 2.77778
15 2ADD SUC 2.77778
16 1PA9 CSN 3.24074
17 4JEJ 1GP 3.24074
18 2UUU PL3 3.7037
19 2UUU FAD 3.7037
20 1BRW URA 3.7037
21 4RFM 3P6 3.7037
22 4GNC ASO 3.7037
23 4USF 6UI 3.7037
24 5AVF TAU 4.16667
25 1P9B HDA 4.16667
26 5U19 SAH 4.16667
27 5U19 827 4.16667
28 5WS9 AMP 4.16667
29 5CGE 51F 4.16667
30 2XCG XCG 4.16667
31 3QDW NDG 4.1958
32 3QDY CBS 4.1958
33 3QDV NDG 4.1958
34 5TCI MLI 4.62963
35 2IZ1 RES 5.09259
36 4B5W PYR 5.55556
37 5T96 79J 5.55556
38 3AI3 SOL 6.01852
39 5OJI ISN 6.48148
40 5OJI NAP 6.48148
41 3G6K FAD 6.48148
42 2WA2 SAM 6.48148
43 3ZNN 4WL 6.94444
44 3ZNN FAD 6.94444
45 5Z3I ADE 7.40741
46 1OAA OAA 7.40741
47 1QF5 GDP 7.40741
48 1QF5 RPL 7.40741
49 2Y88 2ER 8.33333
50 1NC2 DOE 8.83721
51 1NC4 DOF 8.83721
52 6A46 DCM 9.25926
53 1IWE IMP 9.72222
54 5ME4 HP4 10.1852
55 4D9M 0JO 10.1852
56 4Z2S NDG 11.2676
57 4Z2S NAG 11.2676
58 4QYS PLP SEP 11.5741
59 4QYS PLR 11.5741
60 5A5W GUO 11.8577
61 1WB4 SXX 13.8889
62 4CRL C1I 14.8148
63 5ZI9 FLC 14.8148
64 4DPL NAP 16.2037
65 1KC7 PPR 21.7593
Pocket No.: 3; Query (leader) PDB : 1XTT; Ligand: U5P; Similar sites found with APoc: 23
This union binding pocket(no: 3) in the query (biounit: 1xtt.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5A89 FMN 2.5641
2 5A89 ADP 2.5641
3 3TMK T5A 2.77778
4 1PVN MZP 3.7037
5 5M67 3D1 4.62963
6 5M67 NAD 4.62963
7 1GAR U89 4.71698
8 1LDM NAD 5.09259
9 1A27 NAP 5.55556
10 2VVL FAD 6.01852
11 1BDB NAD 6.01852
12 3G6K POP 6.48148
13 4HSU FAD 6.48148
14 4GUT FAD 6.48148
15 5E9G GLV 7.40741
16 5C5H 4YB 7.40741
17 3KL3 GCU 7.87037
18 4RPL 3UC 8.33333
19 1MRH FMC 9.72222
20 3OND ADN 11.1111
21 4AP9 1PS 12.9353
22 2F5Z FAD 14.0625
23 1YKJ FAD 15.2778
Pocket No.: 4; Query (leader) PDB : 1XTT; Ligand: U5P; Similar sites found with APoc: 43
This union binding pocket(no: 4) in the query (biounit: 1xtt.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4DOO DAO 0.97561
2 6F7X MFU 2.22222
3 3E8N ATP 2.31481
4 3E8N VRA 2.31481
5 4OOE FOM 2.31481
6 4OX5 DAL 2.6738
7 5C9P FUC 2.77778
8 3I7S PYR 2.77778
9 5ULP KB1 2.77778
10 1L3I SAH 3.125
11 1G8S MET 3.24074
12 1VHD NAP 3.24074
13 3K0T BGC 3.4965
14 2AJH MET 3.57143
15 3GE7 AFQ 3.7037
16 1RRC ADP 3.7037
17 4QM7 GTP 4.09357
18 4CSD MFU 4.16667
19 3O0Q GDP 5.55556
20 3O0Q ADN 5.55556
21 5GWT NAD 5.55556
22 5JDA AMP 5.55556
23 3G5N PB2 5.55556
24 4IX4 ADP 5.55556
25 2V5K OXM 5.55556
26 1RPN NDP 5.55556
27 4UYG 73B 5.73248
28 3GGO ENO 6.48148
29 3GGO NAI 6.48148
30 1HSL HIS 6.48148
31 6FTB M0E 7.61905
32 5B4T NAD 7.87037
33 5B4T 3HR 7.87037
34 3NC9 TR3 9.72222
35 5AHS SIN 9.72222
36 4GYS MLI 10.1852
37 5VKI THR NGA GAL NAG 11.25
38 5J60 FAD 11.5741
39 1XHC FAD 12.037
40 4OHU NAD 12.037
41 4OHU 2TK 12.037
42 2AL2 PEP 12.5
43 3KJD 78P 19.9074
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