Receptor
PDB id Resolution Class Description Source Keywords
1NBU 1.6 Å EC: 4.1.2.25 7,8-DIHYDRONEOPTERIN ALDOLASE COMPLEXED WITH PRODUCT FROM MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS ANTI-PARALLEL BETA-SHEET TWO ALPHA HELICES STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC LYASE
Ref.: REGULATION BY OLIGOMERIZATION IN A MYCOBACTERIAL FOLATE BIOSYNTHETIC ENZYME. J.MOL.BIOL. V. 349 61 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PH2 A:420;
B:320;
C:120;
D:220;
E:820;
F:720;
G:520;
H:620;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
195.179 C7 H9 N5 O2 C1C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NBU 1.6 Å EC: 4.1.2.25 7,8-DIHYDRONEOPTERIN ALDOLASE COMPLEXED WITH PRODUCT FROM MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS ANTI-PARALLEL BETA-SHEET TWO ALPHA HELICES STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC LYASE
Ref.: REGULATION BY OLIGOMERIZATION IN A MYCOBACTERIAL FOLATE BIOSYNTHETIC ENZYME. J.MOL.BIOL. V. 349 61 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NBU - PH2 C7 H9 N5 O2 C1C(=NC2=C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NBU - PH2 C7 H9 N5 O2 C1C(=NC2=C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NBU - PH2 C7 H9 N5 O2 C1C(=NC2=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PH2; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PH2 1 1
2 2PH 0.55 0.830769
3 44W 0.5 0.857143
4 ZSP 0.482143 0.852459
5 78H 0.477612 0.898305
6 HBI 0.464286 0.852459
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NBU; Ligand: PH2; 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: 1nbu.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NBU; Ligand: PH2; 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: 1nbu.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1NBU; Ligand: PH2; Similar sites found: 64
This union binding pocket(no: 3) in the query (biounit: 1nbu.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4FGC PQ0 0.0001944 0.5009 None
2 4XBA GMP 0.001813 0.43352 None
3 5A6N U7E 0.005599 0.41965 None
4 4XBA 5GP 0.002773 0.41771 None
5 1DCP HBI 0.01137 0.40584 None
6 5E1M PRO PRO LYS ARG ILE ALA 0.03301 0.40164 None
7 5E1M SAH 0.03301 0.40164 None
8 1YXM ADE 0.02598 0.40144 None
9 4IEN GDP 0.004557 0.40123 None
10 1ZX5 LFR 0.00167 0.44987 1.68067
11 1DWK OXL 0.002993 0.44289 1.68067
12 1VAY AZA 0.00002912 0.54137 2.52101
13 4MZU TDR 0.006707 0.42149 2.52101
14 4MV1 ADP 0.02186 0.40736 2.52101
15 4I54 1C1 0.0199 0.40821 3.36134
16 5KXE 6Y2 0.01676 0.40261 3.36134
17 3CYQ AMU 0.0128 0.42451 4.20168
18 5MW8 ATP 0.007239 0.41974 4.20168
19 4AFK FLC 0.0182 0.41062 4.20168
20 5HES 032 0.01658 0.40245 4.20168
21 3WLV AZA 0.0001623 0.50138 5.04202
22 4NTM 2K8 0.000222 0.48134 5.04202
23 2VN9 GVD 0.003074 0.43272 5.04202
24 2WR9 MAN MAN 0.005748 0.42766 5.04202
25 2P0D I3P 0.00793 0.40605 5.04202
26 4Y8D 49J 0.01478 0.40416 5.04202
27 4YMJ 4EJ 0.01892 0.40102 5.88235
28 1UH4 GLC 0.01577 0.42116 6.72269
29 2IF8 ADP 0.00774 0.41815 6.72269
30 5TO8 7FM 0.0264 0.40958 6.72269
31 1W2D ADP 0.004782 0.41868 7.56302
32 4CS9 AMP 0.01251 0.40928 7.56302
33 1Y13 BIO 0.00007304 0.51105 8.40336
34 1TZD ADP 0.001058 0.46472 8.40336
35 4V3C C 0.005522 0.41587 8.40336
36 3X01 AMP 0.01018 0.41353 8.40336
37 3HZT J60 0.006443 0.41259 8.40336
38 4XH0 ADP 0.002931 0.4425 9.2437
39 2QLU ADE 0.005706 0.43228 9.2437
40 1T36 ORN 0.01028 0.41201 9.2437
41 5CX6 CDP 0.001242 0.41166 9.2437
42 2XOC ADP 0.006107 0.42076 10.084
43 3BRN SRO 0.01001 0.4144 10.084
44 3N1S 5GP 0.005542 0.40491 10.084
45 5CDH TLA 0.005088 0.40114 10.084
46 4NTK ZSP 0.000528 0.45806 10.9244
47 1AX2 NDG GAL 0.01221 0.4083 10.9244
48 3BP1 GUN 0.000103 0.49997 11.7647
49 2NYR SVR 0.001861 0.49859 11.7647
50 5HVJ ANP 0.01139 0.41108 11.7647
51 1O9U ADZ 0.02117 0.41423 13.4454
52 5BVE 4VG 0.04672 0.41117 13.4454
53 3VSV XYS 0.01659 0.40672 13.4454
54 4U36 TNR 0.009214 0.41656 14.2857
55 3DLS ADP 0.006541 0.40084 14.2857
56 3RI1 3RH 0.02076 0.40481 15.126
57 3UDZ ADP 0.002387 0.40251 15.126
58 1CBK ROI 0.01712 0.40213 15.9664
59 5KOH HCA 0.0131 0.41612 16.8067
60 1QH8 HCA 0.02644 0.40305 17.6471
61 4JGP PYR 0.005655 0.42861 18.4874
62 2V7O DRN 0.01125 0.40548 20.1681
63 5AVF TAU 0.007052 0.4153 24.3697
64 4M56 GLO 0.007547 0.41989 26.0504
Pocket No.: 4; Query (leader) PDB : 1NBU; Ligand: PH2; 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: 1nbu.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1NBU; Ligand: PH2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1nbu.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1NBU; Ligand: PH2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1nbu.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1NBU; Ligand: PH2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1nbu.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1NBU; Ligand: PH2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1nbu.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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