Receptor
PDB id Resolution Class Description Source Keywords
2PS1 1.75 Å EC: 2.4.2.10 S. CEREVISIAE OROTATE PHOSPHORIBOSYLTRANSFERASE COMPLEXED WI ACID AND PRPP SACCHAROMYCES CEREVISIAE ALPHA BETA OPRTASE-OA-PRPP COMPLEX TRANSFERASE
Ref.: TERNARY COMPLEX FORMATION AND INDUCED ASYMMETRY IN PHOSPHORIBOSYLTRANSFERASE. BIOCHEMISTRY V. 46 14075 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:401;
B:402;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
ORO A:500;
B:600;
Valid;
Valid;
none;
none;
submit data
156.096 C5 H4 N2 O4 C1=C(...
PRP A:700;
B:800;
Valid;
Valid;
none;
none;
submit data
390.07 C5 H13 O14 P3 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PS1 1.75 Å EC: 2.4.2.10 S. CEREVISIAE OROTATE PHOSPHORIBOSYLTRANSFERASE COMPLEXED WI ACID AND PRPP SACCHAROMYCES CEREVISIAE ALPHA BETA OPRTASE-OA-PRPP COMPLEX TRANSFERASE
Ref.: TERNARY COMPLEX FORMATION AND INDUCED ASYMMETRY IN PHOSPHORIBOSYLTRANSFERASE. BIOCHEMISTRY V. 46 14075 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2PRZ - OMP C10 H13 N2 O11 P C1=C(N(C(=....
2 2PS1 - ORO C5 H4 N2 O4 C1=C(NC(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2PRZ - OMP C10 H13 N2 O11 P C1=C(N(C(=....
2 2PS1 - ORO C5 H4 N2 O4 C1=C(NC(=O....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1LH0 - ORO C5 H4 N2 O4 C1=C(NC(=O....
2 1OPR - ORO C5 H4 N2 O4 C1=C(NC(=O....
3 2PRZ - OMP C10 H13 N2 O11 P C1=C(N(C(=....
4 2PS1 - ORO C5 H4 N2 O4 C1=C(NC(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ORO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ORO 1 1
Ligand no: 2; Ligand: PRP; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 PRP 1 1
2 PPC 0.615385 0.930233
3 G16 0.588235 0.883721
4 M6P 0.5 0.880952
5 HSX 0.5 0.975
6 M6D 0.5 0.880952
7 T6P 0.5 0.804348
8 BGP 0.5 0.880952
9 G6P 0.5 0.880952
10 AHG 0.5 0.904762
11 RP5 0.5 0.975
12 ABF 0.5 0.975
13 A6P 0.5 0.880952
14 BG6 0.5 0.880952
15 GRF 0.45098 0.745098
16 P3M 0.426471 0.804348
17 FDQ 0.425926 0.883721
18 RF5 0.415094 0.863636
19 50A 0.415094 0.863636
20 R1P 0.411765 0.951219
21 GLP 0.410714 0.74
22 4R1 0.410714 0.74
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PS1; Ligand: PRP; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 2ps1.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UPF URF 0.0001846 0.44986 None
2 3HVJ 705 0.007337 0.41971 None
3 2X2T GAL NGA 0.007791 0.45089 1.30719
4 1ZN7 PRP 0.0000002134 0.58117 1.66667
5 1ZN7 ADE 0.0000003399 0.52622 1.66667
6 1ZN7 HSX 0.0000003399 0.52622 1.66667
7 2Z9I GLY ALA THR VAL 0.02642 0.40317 2.21239
8 5AE2 FAD 0.01209 0.43234 2.65487
9 5AE2 FYC 0.01209 0.43234 2.65487
10 2MBR FAD 0.03104 0.40446 2.65487
11 2MBR EPU 0.03583 0.40078 2.65487
12 3ACC 5GP 0.000008253 0.46427 2.76243
13 2UUU PL3 0.02905 0.4045 3.53982
14 2UUU FAD 0.02905 0.4045 3.53982
15 4A3R CIT 0.01164 0.40266 3.53982
16 1J0D 5PA 0.01042 0.40083 3.53982
17 1L1Q 9DA 0.000005989 0.52851 3.76344
18 4JB1 FAD 0.01609 0.4138 3.9823
19 4JB1 NAP 0.01602 0.41311 3.9823
20 2Q4W FAD 0.009722 0.41091 3.9823
21 1N4K I3P 0.02773 0.40221 3.9823
22 3QDW NDG 0.01603 0.4136 4.1958
23 4PPF FLC 0.02358 0.41685 4.42478
24 3C3Y SAH 0.005184 0.40426 4.42478
25 4QEK GLC 0.02091 0.40422 4.42478
26 4XQC 13D 0.01648 0.41008 4.86726
27 4JLZ UTP 0.01788 0.40292 4.86726
28 4UYG 73B 0.02095 0.40786 5.09554
29 3HRD FAD 0.002903 0.44229 5.75221
30 1QB7 ADE 0.000001161 0.51057 6.19469
31 3OZG SSI 0.000004739 0.50844 6.19469
32 1QK3 5GP 0.0001192 0.48198 6.19469
33 4RHY 3QG 0.0005088 0.44693 6.96517
34 1ECC PCP 0.00003142 0.47385 7.52212
35 5G5G FAD 0.002967 0.44185 7.52212
36 4JLS 3ZE 0.00001939 0.56585 7.89474
37 5W8V 9YP 0.0001239 0.4793 8.37209
38 5KVA SAM 0.002 0.42555 8.40708
39 2W5T GP9 0.02194 0.40097 8.40708
40 1VJ7 GPX 0.02523 0.40596 8.84956
41 4YNU LGC 0.03053 0.40061 8.84956
42 1O5O U5P 0.0002407 0.42976 9.04977
43 1XTT U5P 0.0002501 0.47444 9.25926
44 3W8X FAD 0.003715 0.44022 9.73451
45 2JBH 5GP 0.00000854 0.46627 9.77778
46 1DQN IMU 0.000574 0.47983 10.6195
47 1KNR FAD 0.0171 0.4058 10.6195
48 2RDK MAN MAN 0.01214 0.4184 11.0092
49 5JSQ 6MS 0.0003579 0.47805 11.1111
50 1P18 7HP 0.00003134 0.50497 11.3122
51 1P18 PRP 0.00003134 0.50497 11.3122
52 1MZV AMP 0.0000004537 0.62419 11.5044
53 1PZM 5GP 0.000007383 0.57379 11.8483
54 1N62 FAD 0.005042 0.4282 11.9469
55 2JKY 5GP 0.00001251 0.53983 12.6761
56 2FXV 5GP 0.000003365 0.54666 12.8866
57 3MBI HSX 0.00000264 0.59598 16.3717
58 1P4A PCP 0.00001167 0.52812 19.9115
59 1HGX 5GP 0.000002891 0.59402 20.2186
60 2X1L MET 0.001984 0.45931 21.2389
61 4P83 U5P 0.0000004125 0.6262 25.2747
Pocket No.: 2; Query (leader) PDB : 2PS1; Ligand: PRP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2ps1.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2PS1; Ligand: ORO; Similar sites found: 142
This union binding pocket(no: 3) in the query (biounit: 2ps1.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HVJ 705 0.001266 0.48701 None
2 1UPF URF 0.0001454 0.40818 None
3 2X2T GAL NGA 0.003954 0.4527 1.30719
4 5LOG SAH 0.01549 0.40856 1.32743
5 1ZN7 ADE 0.00000003488 0.66685 1.66667
6 1ZN7 PRP 0.00000008535 0.66685 1.66667
7 1ZN7 HSX 0.00000003488 0.66685 1.66667
8 1I9G SAM 0.005306 0.4336 2.21239
9 3FJO FMN 0.01261 0.41302 2.21239
10 5AE2 FYC 0.002619 0.49508 2.65487
11 5AE2 FAD 0.002619 0.49508 2.65487
12 2MBR FAD 0.006972 0.46262 2.65487
13 2MBR EPU 0.006761 0.46262 2.65487
14 1R18 SAH 0.002587 0.45102 2.65487
15 2PWY SAH 0.003553 0.4458 2.65487
16 3VC3 C6P 0.01028 0.42547 2.65487
17 1EBG PAH 0.01445 0.40828 2.65487
18 5UAO FAD 0.04589 0.40502 2.65487
19 3ACC 5GP 0.000004701 0.56117 2.76243
20 1T57 FMN 0.005502 0.43455 2.91262
21 4QYS PLR 0.003343 0.43096 3.09735
22 4QYS PLP SEP 0.008168 0.42908 3.09735
23 2ZIF SAM 0.01232 0.41353 3.09735
24 3Q9T FAY 0.03699 0.41008 3.09735
25 4R33 SAH 0.03043 0.40966 3.09735
26 4R33 TRP 0.03043 0.40966 3.09735
27 1DJN ADP 0.0198 0.408 3.09735
28 2PEZ DAT 0.03627 0.40343 3.35196
29 2PEZ GGZ 0.03627 0.40343 3.35196
30 1J0D 5PA 0.001772 0.46599 3.53982
31 2UUU PL3 0.006124 0.46423 3.53982
32 2UUU FAD 0.006124 0.46423 3.53982
33 3GRU AMP 0.002388 0.45451 3.53982
34 5MW4 5JU 0.0172 0.42983 3.53982
35 1Q0S SAH 0.008503 0.42819 3.53982
36 4IP7 FBP 0.004967 0.42721 3.53982
37 4Z24 FAD 0.02252 0.4253 3.53982
38 2DPM SAM 0.01116 0.41906 3.53982
39 4YMH SAH 0.01139 0.41697 3.53982
40 3SSO SAH 0.03234 0.41504 3.53982
41 5N5D SAM 0.02094 0.40199 3.53982
42 4WNK 453 0.03671 0.40084 3.53982
43 4P8K 38C 0.01694 0.4377 3.75
44 1L1Q 9DA 0.0000006558 0.62603 3.76344
45 2Q4W FAD 0.001946 0.47358 3.9823
46 4JB1 FAD 0.004137 0.47033 3.9823
47 4JB1 NAP 0.00399 0.47033 3.9823
48 2V3V MGD 0.04249 0.42711 3.9823
49 4NTD FAD 0.03316 0.41264 3.9823
50 4GYW UDP 0.0357 0.4049 3.9823
51 4POO SAM 0.001412 0.46777 4
52 4GUT FAD 0.03968 0.4151 4.03226
53 4HSU FAD 0.04288 0.4117 4.03226
54 1U1B PAX 0.02958 0.40811 4.03226
55 1V2G OCA 0.01047 0.40699 4.21053
56 1U3G THF 0.01992 0.40634 4.2328
57 3C3Y SAH 0.0003488 0.49058 4.42478
58 1DL5 SAH 0.009576 0.42848 4.42478
59 4PPF FLC 0.01863 0.41012 4.42478
60 1G60 SAM 0.01603 0.40781 4.42478
61 1QZR ANP 0.02364 0.40693 4.42478
62 4QEK GLC 0.0122 0.40303 4.42478
63 5X1M DHB 0.03808 0.40118 4.42478
64 2HMT NAI 0.01801 0.40855 4.86111
65 2GQT FAD 0.009318 0.45346 4.86726
66 4B2D FBP 0.008441 0.41592 4.86726
67 5THY SAH 0.01298 0.41411 4.86726
68 3QF7 ANP 0.02833 0.40793 4.86726
69 3PT9 SAH 0.01713 0.40461 4.86726
70 5IDM ANP 0.01855 0.40104 5.02793
71 1L3I SAH 0.02941 0.40336 5.20833
72 1I1N SAH 0.002028 0.46451 5.30973
73 1P1C SAH 0.003568 0.44571 5.52764
74 3HRD FAD 0.0004144 0.51737 5.75221
75 1I8T FAD 0.03187 0.41449 5.75221
76 5AA4 6X4 0.02527 0.4117 5.75221
77 5ULP KB1 0.02062 0.40857 5.75221
78 1BVY FMN 0.0137 0.41294 5.75916
79 1QB7 ADE 0.000000139 0.63811 6.19469
80 3OZG SSI 0.0000006973 0.61545 6.19469
81 1QK3 5GP 0.00001048 0.57565 6.19469
82 3HQP FDP 0.01423 0.40052 6.19469
83 2OFW ADX 0.04994 0.40211 6.25
84 4TXI FAD 0.02955 0.40925 6.63717
85 4RHY 3QG 0.00008141 0.43584 6.96517
86 1WG8 SAM 0.01023 0.4241 7.07965
87 5V49 8WA 0.02711 0.41232 7.07965
88 5V49 MET 0.009633 0.40382 7.07965
89 1NM5 NAP 0.0425 0.41636 7.38916
90 5G5G FAD 0.0002762 0.52678 7.52212
91 5EB4 FAD 0.01464 0.4336 7.52212
92 1ECC PCP 0.00002667 0.43025 7.52212
93 4JLS 3ZE 0.000007511 0.56549 7.89474
94 1PNO NAP 0.02227 0.4134 8.33333
95 5W8V 9YP 0.00002412 0.55518 8.37209
96 5KVA SAM 0.0002862 0.49904 8.40708
97 3ZEI AWH 0.007787 0.43583 8.40708
98 1D6S PLP MET 0.005317 0.43529 8.40708
99 1D6S MET PLP 0.006207 0.43356 8.40708
100 3TKA SAM 0.008481 0.42339 8.40708
101 5JWC FAD 0.03571 0.40803 8.40708
102 2VF7 ADP 0.01371 0.40131 8.40708
103 1O5O U5P 0.00008795 0.50716 9.04977
104 1XTT U5P 0.0000411 0.46723 9.25926
105 3W8X FAD 0.0003909 0.52199 9.73451
106 4AUT FAD 0.01253 0.43528 9.73451
107 1N2X SAM 0.007948 0.42812 9.73451
108 2JLR ANP 0.01658 0.40152 9.73451
109 2JBH 5GP 0.000004969 0.56003 9.77778
110 1DQN IMU 0.0004383 0.46764 10.6195
111 1WY7 SAH 0.01349 0.41491 10.628
112 2ZW5 COA 0.01252 0.41655 11.0619
113 5JSQ 6MS 0.0001627 0.4682 11.1111
114 3DUW SAH 0.0127 0.41288 11.2108
115 1P18 PRP 0.000009687 0.57515 11.3122
116 1P18 7HP 0.000009687 0.57515 11.3122
117 1MZV AMP 0.000000104 0.62031 11.5044
118 2WA2 SAM 0.009298 0.41589 11.5044
119 1PZM 5GP 0.000004275 0.56313 11.8483
120 1N62 FAD 0.0007824 0.49924 11.9469
121 1FIQ FAD 0.02243 0.41775 11.9469
122 2HNK SAH 0.0005712 0.482 12.3894
123 4UCI SAM 0.005728 0.43013 12.3894
124 2JKY 5GP 0.000002567 0.53243 12.6761
125 2FXV 5GP 0.0000001363 0.66852 12.8866
126 3GDN HBX 0.01154 0.4476 13.2743
127 3GDN FAD 0.008693 0.4476 13.2743
128 1R4A GNP 0.02358 0.40414 15.7576
129 3MBI HSX 0.000002299 0.57592 16.3717
130 1PFY MSP 0.01912 0.41025 16.3717
131 4M37 SAH 0.004763 0.43412 18.1416
132 5DI9 GNP 0.0181 0.41426 18.5841
133 5UWS GNP 0.01916 0.41299 18.5841
134 5UWP GNP 0.02028 0.41171 18.5841
135 4HAT GNP 0.02063 0.41132 19.4444
136 1P4A PCP 0.00001533 0.47739 19.9115
137 1QAN SAH 0.005289 0.43541 19.9115
138 2DKH 3HB 0.03117 0.41501 19.9115
139 1HGX 5GP 0.000001777 0.58124 20.2186
140 2X1L MET 0.001474 0.45051 21.2389
141 5IXJ THR 0.02197 0.41371 23.8938
142 4P83 U5P 0.0000001494 0.61184 25.2747
Pocket No.: 4; Query (leader) PDB : 2PS1; Ligand: ORO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2ps1.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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