Receptor
PDB id Resolution Class Description Source Keywords
1BRW 2.1 Å EC: 2.4.2.2 THE CRYSTAL STRUCTURE OF PYRIMIDINE NUCLEOSIDE PHOSPHORYLASE IN A CLOSED CONFORMATION GEOBACILLUS STEAROTHERMOPHILUS NUCLEOSIDE PHOSPHORYLASE DOMAIN MOVEMENT TRANSFERASE
Ref.: THE CRYSTAL STRUCTURE OF PYRIMIDINE NUCLEOSIDE PHOSPHORYLASE IN A CLOSED CONFORMATION. STRUCTURE V. 6 1467 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:3001;
B:3002;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
MES A:6002;
B:6001;
Invalid;
Invalid;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
PO4 A:2001;
B:2002;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
URA B:5001;
Valid;
none;
submit data
112.087 C4 H4 N2 O2 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BRW 2.1 Å EC: 2.4.2.2 THE CRYSTAL STRUCTURE OF PYRIMIDINE NUCLEOSIDE PHOSPHORYLASE IN A CLOSED CONFORMATION GEOBACILLUS STEAROTHERMOPHILUS NUCLEOSIDE PHOSPHORYLASE DOMAIN MOVEMENT TRANSFERASE
Ref.: THE CRYSTAL STRUCTURE OF PYRIMIDINE NUCLEOSIDE PHOSPHORYLASE IN A CLOSED CONFORMATION. STRUCTURE V. 6 1467 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1BRW - URA C4 H4 N2 O2 C1=CNC(=O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1BRW - URA C4 H4 N2 O2 C1=CNC(=O)....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4LHM Ki = 0.68 mM AZZ C10 H13 N5 O4 CC1=CN(C(=....
2 4YYY - URI C9 H12 N2 O6 C1=CN(C(=O....
3 1BRW - URA C4 H4 N2 O2 C1=CNC(=O)....
4 2WK6 Ki = 0.48 mM IUR C4 H3 I N2 O2 C1=C(C(=O)....
5 2J0F - TDR C5 H6 N2 O2 CC1=CNC(=O....
6 1UOU Ki = 20 nM CMU C9 H11 Cl N4 O2 [H]/N=C1/C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: URA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 URA 1 1
2 TUL 0.5 0.725
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1BRW; Ligand: URA; Similar sites found: 58
This union binding pocket(no: 1) in the query (biounit: 1brw.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3CV2 COA 0.00845 0.41351 1.38568
2 2A3I C0R 0.02921 0.40239 1.97628
3 3KO0 TFP 0.00184 0.44183 1.9802
4 4MOB COA 0.01888 0.41666 2.10843
5 5DX3 EST 0.01905 0.4007 2.29885
6 2E5A LAQ 0.02835 0.41085 2.30548
7 4LSJ LSJ 0.02083 0.40984 2.32558
8 4X6X S74 0.003976 0.44691 2.38095
9 5GVL GI8 0.03935 0.4134 2.54042
10 5GVL PLG 0.03935 0.4134 2.54042
11 3KU0 ADE 0.0105 0.40707 2.78884
12 5WRI A3P 0.01849 0.41239 2.8125
13 5CGE 51F 0.007253 0.41463 2.88809
14 5WRJ A3P 0.02532 0.40854 2.9703
15 1P0H COA 0.01832 0.44865 3.14465
16 5KY3 GFB 0.02313 0.41067 3.38028
17 5KXQ GDP 0.01685 0.40344 3.38983
18 1G2N EPH 0.01998 0.41373 3.40909
19 2CDC XYP 0.04347 0.4285 4.09836
20 3LOO B4P 0.0349 0.41334 4.10959
21 3KMZ EQO 0.02762 0.41133 4.15704
22 2WYA HMG 0.04503 0.40342 4.15704
23 5ECP ATP 0.02346 0.42997 4.38799
24 2FP2 TSA 0.02085 0.40634 4.81928
25 2GTE VA 0.01484 0.42063 4.83871
26 1KZN CBN 0.007332 0.42956 4.87805
27 5N7O 69Y 0.02522 0.40015 4.97738
28 3DBK RDF 0.01039 0.42158 4.98339
29 1DL5 SAH 0.02828 0.4101 5.04732
30 1W96 S1A 0.01923 0.4066 5.31178
31 3LE7 ADE 0.01081 0.40585 5.74713
32 5EY9 5SV 0.03118 0.40593 5.77367
33 4TMN 0PK 0.01797 0.41635 6.01266
34 5H2D ERG 0.02151 0.41087 6.46651
35 1SR7 MOF 0.01618 0.42925 6.56371
36 4OAR 2S0 0.01054 0.4246 6.58915
37 5JE0 AZ8 0.02382 0.41793 6.88259
38 5JE0 SAH 0.02382 0.41793 6.88259
39 4AZW SAM 0.02705 0.40092 6.92841
40 3MBG FAD 0.03098 0.40653 7.19424
41 4YHB FAD 0.02168 0.41366 7.69231
42 2RHO GSP 0.0305 0.4039 7.69231
43 3O55 FAD 0.03844 0.40147 8
44 5CFT APC 0.005775 0.437 8.64865
45 5CFT 51G 0.00673 0.437 8.64865
46 4M8E 29V 0.02547 0.40593 9.52381
47 4POJ 2VP 0.03221 0.40171 9.52381
48 3RET SAL 0.005978 0.42776 9.90099
49 3RET PYR 0.005978 0.42776 9.90099
50 5CSD ACD 0.02596 0.42371 10.0629
51 4J24 EST 0.01623 0.40462 12.0833
52 3EPO MP5 0.0241 0.40294 12.4711
53 2HQU DUP 0.0291 0.40103 12.8049
54 3TTZ 07N 0.0115 0.41086 14.6465
55 1VLH PNS 0.02774 0.40038 15.6069
56 2JFN UMA 0.0007227 0.47338 19.6491
57 4DM8 REA 0.02701 0.40624 28
58 1YMT DR9 0.02092 0.41791 35.7143
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