Receptor
PDB id Resolution Class Description Source Keywords
1X1Z 1.45 Å EC: 4.1.1.23 OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE (ODCASE) COMPLEXED (PRODUCED FROM 6-CYANOUMP) METHANOTHERMOBACTER THERMAUTOTROPHICUSORGANISM_TAXID: 145262 OROTIDINE 5-prime -MONOPHOSPHATE DECARBOXYLASE (ODCASE) BARBITURIRIBOSYL 5-prime -MONOPHOSPHATE (BMP) 6-CYANOUMP LYASE
Ref.: AN UNPRECEDENTED TWIST TO ODCASE CATALYTIC ACTIVITY J.AM.CHEM.SOC. V. 127 15048 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BMP A:301;
A:302;
Valid;
Valid;
none;
none;
Ki = 8.8 pM
340.181 C9 H13 N2 O10 P C1=C(...
GOL A:311;
A:312;
A:314;
B:313;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1X1Z 1.45 Å EC: 4.1.1.23 OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE (ODCASE) COMPLEXED (PRODUCED FROM 6-CYANOUMP) METHANOTHERMOBACTER THERMAUTOTROPHICUSORGANISM_TAXID: 145262 OROTIDINE 5-prime -MONOPHOSPHATE DECARBOXYLASE (ODCASE) BARBITURIRIBOSYL 5-prime -MONOPHOSPHATE (BMP) 6-CYANOUMP LYASE
Ref.: AN UNPRECEDENTED TWIST TO ODCASE CATALYTIC ACTIVITY J.AM.CHEM.SOC. V. 127 15048 2005
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2ZZ5 - 6CN C10 H12 N3 O9 P C1=C(N(C(=....
2 1KLZ - U C9 H13 N2 O9 P O=C1N(C2OC....
3 3WJZ - NUP C9 H14 N3 O9 P C1=C(N(C(=....
4 1X1Z Ki = 8.8 pM BMP C9 H13 N2 O10 P C1=C(N(C(=....
5 2ZZ2 - 6CN C10 H12 N3 O9 P C1=C(N(C(=....
70% Homology Family (69)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3V1P - BMP C9 H13 N2 O10 P C1=C(N(C(=....
2 3G24 - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
3 1LOS Ki = 64 nM UP6 C8 H12 N3 O9 P C1=NN(C(=O....
4 3NQG - BMP C9 H13 N2 O10 P C1=C(N(C(=....
5 3NQD - BMP C9 H13 N2 O10 P C1=C(N(C(=....
6 3LHY - BMQ C9 H13 N2 O10 P C1C(=O)NC(....
7 3LTS - BMP C9 H13 N2 O10 P C1=C(N(C(=....
8 3G1X - U C9 H13 N2 O9 P O=C1N(C2OC....
9 1KM0 - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
10 3WJX Ki = 840 nM NUP C9 H14 N3 O9 P C1=C(N(C(=....
11 1LP6 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
12 3LLF - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
13 3G1D - U C9 H13 N2 O9 P O=C1N(C2OC....
14 3LHT - BMQ C9 H13 N2 O10 P C1C(=O)NC(....
15 3NQE - BMP C9 H13 N2 O10 P C1=C(N(C(=....
16 3WK1 - O7E C12 H17 N2 O11 P CCOC(=O)C1....
17 1KM3 - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
18 3LV5 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
19 3LHW - BMQ C9 H13 N2 O10 P C1C(=O)NC(....
20 1KM1 - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
21 3LV6 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
22 3G1F Ki = 100 uM 2OM C10 H15 N2 O11 P C1[C@@H](N....
23 3M1Z - BMP C9 H13 N2 O10 P C1=C(N(C(=....
24 3W07 Kd = 420 uM U5P C9 H13 N2 O9 P C1=CN(C(=O....
25 3PBU - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
26 1LOR Ki = 8.8 pM BMP C9 H13 N2 O10 P C1=C(N(C(=....
27 3NQC - BMP C9 H13 N2 O10 P C1=C(N(C(=....
28 3LHZ - BMQ C9 H13 N2 O10 P C1C(=O)NC(....
29 1KM2 - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
30 3PC0 - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
31 3WK2 - O7M C11 H15 N2 O11 P COC(=O)C1=....
32 3PBY - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
33 3LI0 - BMQ C9 H13 N2 O10 P C1C(=O)NC(....
34 1KM4 - U C9 H13 N2 O9 P O=C1N(C2OC....
35 3LHU - BMQ C9 H13 N2 O10 P C1C(=O)NC(....
36 3G22 - U C9 H13 N2 O9 P O=C1N(C2OC....
37 2ZZ1 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
38 4GC4 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
39 4FX8 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
40 3LI1 - BMQ C9 H13 N2 O10 P C1C(=O)NC(....
41 1KLY - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
42 3G1V - 5FU C9 H12 F N2 O9 P C1=C(C(=O)....
43 1DVJ Ki = 0.51 mM UP6 C8 H12 N3 O9 P C1=NN(C(=O....
44 3LTY - BMP C9 H13 N2 O10 P C1=C(N(C(=....
45 3WJY - NUP C9 H14 N3 O9 P C1=C(N(C(=....
46 1KM5 - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
47 3PBW - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
48 3WK0 - O7M C11 H15 N2 O11 P COC(=O)C1=....
49 2ZZ7 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
50 3NQM - BMP C9 H13 N2 O10 P C1=C(N(C(=....
51 4FX6 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
52 3G1H - H2U C9 H15 N2 O9 P C1CN(C(=O)....
53 4FXR - BMP C9 H13 N2 O10 P C1=C(N(C(=....
54 1KM6 - OMP C10 H13 N2 O11 P C1=C(N(C(=....
55 3LTP - BMP C9 H13 N2 O10 P C1=C(N(C(=....
56 3WJW Ki = 134 uM U6M C10 H15 N2 O9 P CC1=CC(=O)....
57 3LLD - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
58 3NQF - BMP C9 H13 N2 O10 P C1=C(N(C(=....
59 1LOQ Ki = 0.2 mM U C9 H13 N2 O9 P O=C1N(C2OC....
60 3G1A - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
61 3PBV - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
62 3WK3 - O7E C12 H17 N2 O11 P CCOC(=O)C1....
63 3LHV - BMQ C9 H13 N2 O10 P C1C(=O)NC(....
64 1LOL Ki = 0.41 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
65 2ZZ5 - 6CN C10 H12 N3 O9 P C1=C(N(C(=....
66 1KLZ - U C9 H13 N2 O9 P O=C1N(C2OC....
67 3WJZ - NUP C9 H14 N3 O9 P C1=C(N(C(=....
68 1X1Z Ki = 8.8 pM BMP C9 H13 N2 O10 P C1=C(N(C(=....
69 2ZZ2 - 6CN C10 H12 N3 O9 P C1=C(N(C(=....
50% Homology Family (69)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3V1P - BMP C9 H13 N2 O10 P C1=C(N(C(=....
2 3G24 - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
3 1LOS Ki = 64 nM UP6 C8 H12 N3 O9 P C1=NN(C(=O....
4 3NQG - BMP C9 H13 N2 O10 P C1=C(N(C(=....
5 3NQD - BMP C9 H13 N2 O10 P C1=C(N(C(=....
6 3LHY - BMQ C9 H13 N2 O10 P C1C(=O)NC(....
7 3LTS - BMP C9 H13 N2 O10 P C1=C(N(C(=....
8 3G1X - U C9 H13 N2 O9 P O=C1N(C2OC....
9 1KM0 - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
10 3WJX Ki = 840 nM NUP C9 H14 N3 O9 P C1=C(N(C(=....
11 1LP6 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
12 3LLF - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
13 3G1D - U C9 H13 N2 O9 P O=C1N(C2OC....
14 3LHT - BMQ C9 H13 N2 O10 P C1C(=O)NC(....
15 3NQE - BMP C9 H13 N2 O10 P C1=C(N(C(=....
16 3WK1 - O7E C12 H17 N2 O11 P CCOC(=O)C1....
17 1KM3 - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
18 3LV5 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
19 3LHW - BMQ C9 H13 N2 O10 P C1C(=O)NC(....
20 1KM1 - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
21 3LV6 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
22 3G1F Ki = 100 uM 2OM C10 H15 N2 O11 P C1[C@@H](N....
23 3M1Z - BMP C9 H13 N2 O10 P C1=C(N(C(=....
24 3W07 Kd = 420 uM U5P C9 H13 N2 O9 P C1=CN(C(=O....
25 3PBU - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
26 1LOR Ki = 8.8 pM BMP C9 H13 N2 O10 P C1=C(N(C(=....
27 3NQC - BMP C9 H13 N2 O10 P C1=C(N(C(=....
28 3LHZ - BMQ C9 H13 N2 O10 P C1C(=O)NC(....
29 1KM2 - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
30 3PC0 - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
31 3WK2 - O7M C11 H15 N2 O11 P COC(=O)C1=....
32 3PBY - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
33 3LI0 - BMQ C9 H13 N2 O10 P C1C(=O)NC(....
34 1KM4 - U C9 H13 N2 O9 P O=C1N(C2OC....
35 3LHU - BMQ C9 H13 N2 O10 P C1C(=O)NC(....
36 3G22 - U C9 H13 N2 O9 P O=C1N(C2OC....
37 2ZZ1 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
38 4GC4 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
39 4FX8 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
40 3LI1 - BMQ C9 H13 N2 O10 P C1C(=O)NC(....
41 1KLY - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
42 3G1V - 5FU C9 H12 F N2 O9 P C1=C(C(=O)....
43 1DVJ Ki = 0.51 mM UP6 C8 H12 N3 O9 P C1=NN(C(=O....
44 3LTY - BMP C9 H13 N2 O10 P C1=C(N(C(=....
45 3WJY - NUP C9 H14 N3 O9 P C1=C(N(C(=....
46 1KM5 - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
47 3PBW - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
48 3WK0 - O7M C11 H15 N2 O11 P COC(=O)C1=....
49 2ZZ7 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
50 3NQM - BMP C9 H13 N2 O10 P C1=C(N(C(=....
51 4FX6 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
52 3G1H - H2U C9 H15 N2 O9 P C1CN(C(=O)....
53 4FXR - BMP C9 H13 N2 O10 P C1=C(N(C(=....
54 1KM6 - OMP C10 H13 N2 O11 P C1=C(N(C(=....
55 3LTP - BMP C9 H13 N2 O10 P C1=C(N(C(=....
56 3WJW Ki = 134 uM U6M C10 H15 N2 O9 P CC1=CC(=O)....
57 3LLD - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
58 3NQF - BMP C9 H13 N2 O10 P C1=C(N(C(=....
59 1LOQ Ki = 0.2 mM U C9 H13 N2 O9 P O=C1N(C2OC....
60 3G1A - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
61 3PBV - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
62 3WK3 - O7E C12 H17 N2 O11 P CCOC(=O)C1....
63 3LHV - BMQ C9 H13 N2 O10 P C1C(=O)NC(....
64 1LOL Ki = 0.41 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
65 2ZZ5 - 6CN C10 H12 N3 O9 P C1=C(N(C(=....
66 1KLZ - U C9 H13 N2 O9 P O=C1N(C2OC....
67 3WJZ - NUP C9 H14 N3 O9 P C1=C(N(C(=....
68 1X1Z Ki = 8.8 pM BMP C9 H13 N2 O10 P C1=C(N(C(=....
69 2ZZ2 - 6CN C10 H12 N3 O9 P C1=C(N(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BMP; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 BMP 1 1
2 S5P 0.692308 0.943662
3 U6M 0.681818 0.955882
4 NUP 0.681818 0.971014
5 JW5 0.671642 0.942029
6 6AU 0.642857 0.955882
7 6CN 0.642857 0.928571
8 OMP 0.642857 0.955882
9 O7M 0.608108 0.928571
10 O7E 0.592105 0.928571
11 BMQ 0.573529 0.898551
12 FNU 0.534247 0.917808
13 UP6 0.513889 0.847222
14 U5P 0.513889 0.955224
15 8OP 0.5125 0.815789
16 8GM 0.4875 0.868421
17 H2U 0.479452 0.873239
18 5FU 0.466667 0.915493
19 5BU 0.454545 0.915493
20 2OM 0.448718 0.885714
21 CNU 0.4375 0.928571
22 TKW 0.417722 0.915493
23 H6Y 0.417582 0.828947
24 8OD 0.41573 0.828947
25 CAR 0.405063 0.901408
26 C 0.405063 0.901408
27 C5P 0.405063 0.901408
28 UTP 0.404762 0.970149
29 UDP 0.402439 0.970149
30 44P 0.4 0.928571
31 ICR 0.4 0.821918
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1X1Z; Ligand: BMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1x1z.bio1) has 47 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1X1Z; Ligand: BMP; Similar sites found: 76
This union binding pocket(no: 2) in the query (biounit: 1x1z.bio1) has 48 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1DZK PRZ 0.04722 0.40175 None
2 2BTM PGA 0.007169 0.45651 1.98413
3 1O68 KIV 0.04588 0.41614 1.98413
4 2BMB PMM 0.009985 0.44021 2.38095
5 4TO8 FLC 0.01504 0.41896 3.1746
6 5OCS FMN 0.01875 0.41277 3.1746
7 1PMO PLR 0.04949 0.40377 3.1746
8 2YPI PGA 0.006447 0.45441 3.23887
9 4DSU BZI 0.04355 0.41863 3.7037
10 1Z44 FMN 0.009895 0.43654 3.84615
11 1Z41 FMN 0.01472 0.42427 3.84615
12 1Z42 FMN 0.03696 0.41048 3.84615
13 4WGF HX2 0.04556 0.40581 3.90244
14 5EXA 5SO 0.04983 0.41037 3.91304
15 3OVR 5SP 0.000921 0.46364 3.94737
16 3TAO PGH 0.0106 0.44293 3.96825
17 3VKC FPQ 0.006713 0.42771 3.96825
18 3NZ1 3NY 0.04371 0.41382 3.96825
19 2WW2 SWA 0.04852 0.41163 3.96825
20 5EYW PGA 0.007143 0.45659 4.36508
21 4XH0 ADP 0.02391 0.43252 4.36508
22 4V15 PLP 0.02163 0.4227 4.36508
23 1AJ0 SAN 0.01848 0.41018 4.36508
24 2GVJ DGB 0.02031 0.40824 4.36508
25 5WGG SAM 0.03233 0.40713 4.36508
26 1LBF 137 0.007243 0.41235 4.45344
27 3QH2 3NM 0.008484 0.45729 4.52489
28 4K37 SAM 0.02364 0.41396 4.7619
29 4K38 SAM 0.03151 0.4019 4.7619
30 3GLC R5P 0.008483 0.44389 5.15873
31 1L5Y BEF 0.003968 0.47158 5.16129
32 3HQP OXL 0.03491 0.41964 5.55556
33 1SGJ OAA 0.03024 0.40684 5.6338
34 4EWN 0VR 0.007591 0.43862 5.95238
35 1JT2 FER 0.02389 0.42306 5.95238
36 4S00 AKR 0.03019 0.4224 5.95238
37 4YMZ 13P 0.009672 0.44943 5.9761
38 1Z0N BCD 0.03745 0.42312 6.25
39 3W9Z FMN 0.005915 0.4368 6.34921
40 2O1O RIS 0.02567 0.43165 6.34921
41 2Q3O FMN 0.003284 0.43872 6.74603
42 2CJZ PTR 0.02247 0.4357 6.74603
43 2G50 PYR 0.03214 0.41538 6.74603
44 1QPR PPC 0.01654 0.40963 6.74603
45 4RW3 IPD 0.04133 0.41488 7.14286
46 1SW0 PGA 0.008838 0.44297 8.06452
47 1W8S FBP 0.008213 0.44066 8.33333
48 1O5Q PYR 0.04247 0.41804 8.33333
49 2WD7 VGD 0.03431 0.40725 8.73016
50 4IP7 FLC 0.01485 0.44371 9.52381
51 2OEM 1AE 0.04942 0.40381 9.52381
52 1JCM 137 0.008381 0.43293 9.92064
53 4GGZ BTN 0.04921 0.4039 10.4348
54 5BRP PNG 0.02777 0.42947 10.7143
55 4UTU LRY 0.0004962 0.50248 10.917
56 4UTW RFW 0.0006141 0.49287 10.917
57 2PLK P3D 0.02559 0.40084 11.1111
58 3CTL S6P 0.005026 0.43676 11.2554
59 2FKA BEF 0.02895 0.41283 11.6279
60 2F6U CIT 0.002228 0.48961 11.9658
61 4NAE 1GP 0.001217 0.50713 12.3016
62 1TRD PGH 0.01389 0.43274 13.2
63 3HRD NIO 0.0128 0.44206 13.75
64 5TCI MLI 0.009149 0.45718 14.6825
65 1D8C GLV 0.002068 0.49897 15.0794
66 3B0P FMN 0.001249 0.47757 15.0794
67 1P7T PYR 0.006299 0.46866 15.4762
68 4QNW FMN 0.004553 0.43547 16.6667
69 2Y5S 78H 0.01329 0.43374 17.8571
70 2OO0 PLP 0.005129 0.44709 20.6349
71 5CSS G3P 0.02076 0.43133 20.7965
72 1Q6O LG6 0.00001379 0.57466 25.9259
73 1M5W DXP 0.007528 0.46019 27.1605
74 2FLI DX5 0.002304 0.44908 31.3636
75 1UJP CIT 0.002981 0.45482 36.9048
76 3EXS 5RP 0.00003334 0.5755 40.2715
Feedback