Receptor
PDB id Resolution Class Description Source Keywords
1EIX 2.5 Å EC: 4.1.1.23 STRUCTURE OF OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE FROM E. COLI, CO-CRYSTALLISED WITH THE INHIBITOR BMP ESCHERICHIA COLI ALPHA-BETA-BARREL PROTEIN-INHIBITOR COMPLEX HOMODIMER LYASE
Ref.: STRUCTURAL BASIS FOR THE CATALYTIC MECHANISM OF A PROFICIENT ENZYME: OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE. BIOCHEMISTRY V. 39 4217 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BMQ A:1301;
B:1302;
C:1303;
D:1304;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 8.8 pM
340.181 C9 H13 N2 O10 P C1C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EIX 2.5 Å EC: 4.1.1.23 STRUCTURE OF OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE FROM E. COLI, CO-CRYSTALLISED WITH THE INHIBITOR BMP ESCHERICHIA COLI ALPHA-BETA-BARREL PROTEIN-INHIBITOR COMPLEX HOMODIMER LYASE
Ref.: STRUCTURAL BASIS FOR THE CATALYTIC MECHANISM OF A PROFICIENT ENZYME: OROTIDINE 5'-MONOPHOSPHATE DECARBOXYLASE. BIOCHEMISTRY V. 39 4217 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1EIX Ki = 8.8 pM BMQ C9 H13 N2 O10 P C1C(=O)NC(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1EIX Ki = 8.8 pM BMQ C9 H13 N2 O10 P C1C(=O)NC(....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1DBT Ki = 0.46 mM U5P C9 H13 N2 O9 P C1=CN(C(=O....
2 1EIX Ki = 8.8 pM BMQ C9 H13 N2 O10 P C1C(=O)NC(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BMQ; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 BMQ 1 1
2 BMP 0.573529 0.898551
3 S5P 0.573529 0.849315
4 U6M 0.565217 0.911765
5 NUP 0.565217 0.873239
6 JW5 0.557143 0.926471
7 FNU 0.557143 0.826667
8 H2U 0.544118 0.969697
9 6CN 0.534247 0.885714
10 6AU 0.534247 0.911765
11 OMP 0.534247 0.911765
12 8GM 0.526316 0.805195
13 O7E 0.512821 0.885714
14 8OP 0.512821 0.849315
15 2OM 0.506849 0.984615
16 O7M 0.506494 0.885714
17 U5P 0.472222 0.939394
18 UP6 0.472222 0.884058
19 5FU 0.465753 0.873239
20 5BU 0.453333 0.873239
21 CNU 0.435897 0.885714
22 G8D 0.418605 0.794872
23 8OD 0.413793 0.837838
24 AHG 0.410714 0.6
25 8GT 0.409091 0.794872
26 5HM 0.405063 0.837838
27 C5P 0.402597 0.885714
28 CAR 0.402597 0.885714
29 C 0.402597 0.885714
30 GRF 0.4 0.712121
31 H6Y 0.4 0.837838
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EIX; Ligand: BMQ; Similar sites found: 54
This union binding pocket(no: 1) in the query (biounit: 1eix.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1U6R IOM 0.006731 0.41548 None
2 3QH2 3NM 0.003817 0.44017 1.35747
3 1SW0 PGA 0.003777 0.42568 2.04082
4 3KRU FMN 0.01665 0.40414 2.04082
5 4XH0 ADP 0.00525 0.43431 2.44898
6 2PLK P3D 0.009372 0.4016 2.44898
7 1QDS PGA 0.006188 0.41998 2.85714
8 4IF4 BEF 0.02063 0.40908 2.88462
9 2F6U CIT 0.0008547 0.47301 3.4188
10 3KDN CAP 0.009712 0.42898 3.67347
11 5EYW PGA 0.007583 0.42025 3.67347
12 5A5W GUO 0.0007322 0.47614 4.4898
13 2Y88 2ER 0.001288 0.4598 4.4898
14 5GJO PLP 0.001366 0.42238 4.4898
15 2RDT FMN 0.004918 0.42064 4.4898
16 3NZ1 3NY 0.0131 0.41757 4.4898
17 2RDT 2RD 0.00965 0.41401 4.4898
18 1UJP CIT 0.004153 0.41155 4.4898
19 4JEJ 1GP 0.0008923 0.42193 4.5082
20 2V6A CAP 0.007557 0.40399 5.68421
21 2V63 CAP 0.009029 0.40232 5.68421
22 1UZD CAP 0.00908 0.40221 5.68421
23 3OVR 5SP 0.001938 0.40079 5.70175
24 3B0P FMN 0.002943 0.42208 5.71429
25 1M5W DXP 0.002343 0.45088 6.12245
26 1LYX PGA 0.001981 0.41515 6.12245
27 2YPI PGA 0.003044 0.43477 6.53061
28 1TB3 FMN 0.009054 0.41404 6.53061
29 3W9Z FMN 0.003626 0.40718 6.53061
30 1W8S FBP 0.004162 0.40226 6.53061
31 1ME8 RVP 0.01207 0.41511 7.34694
32 1L5Y BEF 0.01504 0.40774 7.74194
33 3GLC R5P 0.002102 0.43758 7.7551
34 5TCI MLI 0.004197 0.44484 8.16327
35 4V15 PLP 0.01311 0.40033 8.16327
36 1KBJ FMN 0.004355 0.42304 8.57143
37 1KBI PYR 0.005129 0.4213 8.57143
38 1PS9 FMN 0.004931 0.41576 8.57143
39 1Q6O LG6 0.0000468 0.4897 8.7963
40 2FLI DX5 0.0008103 0.44887 9.09091
41 4YMZ 13P 0.007514 0.42045 11.0204
42 4IP7 FLC 0.01001 0.41897 11.0204
43 2FFC U5P 0.000004307 0.54449 12.2449
44 3TY5 ATP 0.01319 0.40417 12.2449
45 2BTM PGA 0.006976 0.42204 12.6531
46 5CSS G3P 0.004981 0.42925 12.8319
47 4K91 SIN 0.01204 0.40233 13.0612
48 4UTU LRY 0.000458 0.46317 15.2838
49 4UTW RFW 0.0005581 0.45428 15.2838
50 4KCT PYR 0.01563 0.40473 15.5102
51 4Q4K FMN 0.004923 0.42062 16.3265
52 1RBL CAP 0.003236 0.42395 18.3486
53 4NAE 1GP 0.001693 0.46245 20
54 3EXS 5RP 0.00009432 0.50706 41.629
Pocket No.: 2; Query (leader) PDB : 1EIX; Ligand: BMQ; 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: 1eix.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1EIX; Ligand: BMQ; Similar sites found: 14
This union binding pocket(no: 3) in the query (biounit: 1eix.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4LOO SB4 0.00763 0.40195 2.04082
2 3FGZ BEF 0.01485 0.40163 2.34375
3 5F7J ADE 0.007481 0.42915 2.44898
4 2TPS TPS 0.002975 0.42675 3.52423
5 5A7C 5D4 0.01692 0.40612 3.53982
6 1QKQ MAN 0.01716 0.42027 4.4898
7 4EWN 0VR 0.007987 0.40464 4.89796
8 1EXF GLY 0.005081 0.40414 4.95868
9 2FKA BEF 0.004052 0.43307 5.42636
10 2NLI FMN 0.008819 0.40272 6.12245
11 1LCF OXL 0.01986 0.40715 7.34694
12 3R4S SLB 0.01568 0.40856 7.7551
13 3CTL S6P 0.00247 0.42159 16.0173
14 4K6B GLU 0.02185 0.40354 19.2547
Pocket No.: 4; Query (leader) PDB : 1EIX; Ligand: BMQ; 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: 1eix.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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