Receptor
PDB id Resolution Class Description Source Keywords
3ZZM 2.2 Å EC: 2.1.2.3 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PURH WITH A BOUND NUCLEOTIDE CFAIR, AT 2.2 A RESOLUTION. MYCOBACTERIUM TUBERCULOSIS TRANSFERASE HYDROLASE PURINE BIOSYNTHESIS TUBERCULOSIS
Ref.: STRUCTURAL ANALYSES OF A PURINE BIOSYNTHETIC ENZYME FROM MYCOBACTERIUM TUBERCULOSIS REVEAL A NOVEL BOUND NUCLEOTIDE. J.BIOL.CHEM. V. 286 40706 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:1525;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
JLN A:1526;
Valid;
none;
submit data
367.206 C10 H14 N3 O10 P c1nc(...
K A:1525;
B:1524;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
PO4 A:1524;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4A1O 2.48 Å EC: 2.1.2.3 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PURH COMPLEX AICAR AND A NOVEL NUCLEOTIDE CFAIR, AT 2.48 A RESOLUTION. MYCOBACTERIUM TUBERCULOSIS TRANSFERASE-HYDROLASE
Ref.: STRUCTURAL ANALYSES OF A PURINE BIOSYNTHETIC ENZYME FROM MYCOBACTERIUM TUBERCULOSIS REVEAL A NOVEL BOUND NUCLEOTIDE. J.BIOL.CHEM. V. 286 40706 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4A1O - JLN C10 H14 N3 O10 P c1nc(c(n1[....
2 3ZZM - JLN C10 H14 N3 O10 P c1nc(c(n1[....
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 4A1O - JLN C10 H14 N3 O10 P c1nc(c(n1[....
2 3ZZM - JLN C10 H14 N3 O10 P c1nc(c(n1[....
50% 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 4A1O - JLN C10 H14 N3 O10 P c1nc(c(n1[....
2 3ZZM - JLN C10 H14 N3 O10 P c1nc(c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JLN; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 JLN 1 1
2 FAI 0.797101 0.971014
3 C2R 0.638889 0.985507
4 AMZ 0.573333 0.971014
5 2ER 0.542553 0.905405
6 1PR 0.510417 0.893333
7 GUO 0.5 0.943662
8 NIA 0.5 0.844156
9 OK8 0.494505 0.957747
10 AIR 0.486842 0.927536
11 7RP 0.481928 0.847222
12 7RA 0.47619 0.851351
13 P2P 0.47619 0.824324
14 AAM 0.47619 0.863014
15 A 0.47561 0.863014
16 AMP 0.47561 0.863014
17 1RB 0.47561 0.830986
18 6MZ 0.470588 0.851351
19 RBZ 0.46988 0.821918
20 71V 0.465116 0.810127
21 2SA 0.462366 0.905405
22 RMB 0.458824 0.819444
23 IMO 0.458824 0.849315
24 RVP 0.45 0.873239
25 PMO 0.448276 0.797297
26 6C6 0.445652 0.807692
27 IMP 0.443182 0.90411
28 93A 0.438202 0.82716
29 5GP 0.433333 0.88
30 G 0.433333 0.88
31 PGS 0.433333 0.810127
32 KG4 0.428571 0.891892
33 6IA 0.425532 0.768293
34 CA0 0.417582 0.891892
35 IRN 0.415584 0.867647
36 6K6 0.414141 0.851351
37 25A 0.414141 0.864865
38 ADP 0.411111 0.890411
39 LJN 0.409091 0.815789
40 A2D 0.409091 0.864865
41 K2R 0.407767 0.853333
42 V2G 0.40625 0.846154
43 ADX 0.402174 0.780488
44 ITT 0.402174 0.863014
45 BA3 0.4 0.864865
Similar Ligands (3D)
Ligand no: 1; Ligand: JLN; Similar ligands found: 45
No: Ligand Similarity coefficient
1 XMP 0.9545
2 IMU 0.9358
3 FMP 0.9296
4 IRP 0.9255
5 DGP 0.9248
6 6MA 0.9246
7 DG 0.9218
8 D5M 0.9203
9 6OG 0.9190
10 PFU 0.9177
11 45A 0.9160
12 G7M 0.9118
13 MZP 0.9117
14 ABM 0.9106
15 AMP MG 0.9080
16 8BR 0.9068
17 8OG 0.9061
18 SRA 0.9025
19 6RE 0.9013
20 6CG 0.9007
21 U5P 0.8996
22 N5O 0.8985
23 8OP 0.8983
24 DI 0.8939
25 ZAS 0.8931
26 EO7 0.8919
27 AOC 0.8906
28 DA 0.8904
29 NEC 0.8904
30 AS 0.8900
31 A3N 0.8897
32 TMP 0.8858
33 C5P 0.8841
34 MTA 0.8840
35 J7C 0.8815
36 UP6 0.8801
37 MCF 0.8795
38 16B 0.8784
39 C 0.8778
40 H2U 0.8763
41 U 0.8751
42 TKW 0.8728
43 2OM 0.8721
44 KB7 0.8707
45 PSU 0.8693
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4A1O; Ligand: AMZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4a1o.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4A1O; Ligand: AMZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4a1o.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4A1O; Ligand: JLN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4a1o.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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