Receptor
PDB id Resolution Class Description Source Keywords
3TY3 1.85 Å EC: 1.1.1.87 CRYSTAL STRUCTURE OF HOMOISOCITRATE DEHYDROGENASE FROM SCHIZOSACCHAROMYCES POMBE BOUND TO GLYCYL-GLYCYL-GLYCINE SCHIZOSACCHAROMYCES POMBE B-HYDROXYACID OXIDATIVE DECARBOXYLASE AMINO-ACID BIOSYNTHESLYSINE BIOSYNTHESIS OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF HOMOISOCITRATE DEHYDROGENASE F SCHIZOSACCHAROMYCES POMBE. PROTEINS V. 80 661 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GGG A:363;
B:363;
Valid;
Valid;
none;
none;
submit data
189.169 C6 H11 N3 O4 C(C(=...
GOL A:364;
A:3968;
A:3969;
B:364;
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
3TY3 1.85 Å EC: 1.1.1.87 CRYSTAL STRUCTURE OF HOMOISOCITRATE DEHYDROGENASE FROM SCHIZOSACCHAROMYCES POMBE BOUND TO GLYCYL-GLYCYL-GLYCINE SCHIZOSACCHAROMYCES POMBE B-HYDROXYACID OXIDATIVE DECARBOXYLASE AMINO-ACID BIOSYNTHESLYSINE BIOSYNTHESIS OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF HOMOISOCITRATE DEHYDROGENASE F SCHIZOSACCHAROMYCES POMBE. PROTEINS V. 80 661 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3TY3 - GGG C6 H11 N3 O4 C(C(=O)NCC....
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 3TY3 - GGG C6 H11 N3 O4 C(C(=O)NCC....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4Y1P - IPM C7 H12 O5 CC(C)[C@@H....
2 1A05 - IPM C7 H12 O5 CC(C)[C@@H....
3 5J32 Kd = 8.3 uM IPM C7 H12 O5 CC(C)[C@@H....
4 3TY3 - GGG C6 H11 N3 O4 C(C(=O)NCC....
5 2Y42 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 2Y41 - IPM C7 H12 O5 CC(C)[C@@H....
7 1HEX Ki = 614.6 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 5HN6 - IPM C7 H12 O5 CC(C)[C@@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GGG; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GGG 1 1
2 4SQ 0.416667 0.727273
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3TY3; Ligand: GGG; Similar sites found: 58
This union binding pocket(no: 1) in the query (biounit: 3ty3.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4I54 1C1 0.01549 0.42889 1.13314
2 1O9J NAD 0.01509 0.4286 1.91257
3 3NTD FAD 0.03996 0.4084 1.9469
4 2Q4H AMP 0.01942 0.41598 1.9943
5 3DER ALA LYS 0.02327 0.40198 2.02899
6 2X4Z X4Z 0.049 0.40295 2.36486
7 2C29 DQH 0.02487 0.42918 2.37389
8 2C29 NAP 0.01449 0.42832 2.37389
9 4R1S NAP 0.02352 0.41185 2.37389
10 5KF6 NAD 0.03233 0.40989 2.45902
11 1AL8 FMN 0.009854 0.43129 2.50696
12 5T9E NAP 0.03807 0.40088 2.58303
13 3UOY NAP 0.03395 0.43537 2.73224
14 3AI8 HNQ 0.01296 0.40523 2.73438
15 2B1N LYS ALA SER VAL GLY 0.002466 0.44111 2.84553
16 2BJK NAD 0.04453 0.40505 2.90698
17 2CNT COA 0.03121 0.40011 3.125
18 4M69 ANP 0.00476 0.43934 3.18021
19 3O84 HTJ 0.03216 0.40766 3.27869
20 1P9P SAH 0.01631 0.41788 3.44828
21 5TDF ADP 0.01806 0.41054 3.55191
22 4HDO GNP 0.02903 0.40375 3.72671
23 4V3C C 0.01031 0.4181 3.82514
24 2ZFN ACO 0.02148 0.40923 3.82514
25 3Q9T FAY 0.04745 0.40831 3.82514
26 4FHD EEM 0.04009 0.40416 3.82514
27 4FHD 0TT 0.04009 0.40416 3.82514
28 5DEX 5E0 0.0319 0.40686 3.88693
29 4KRI SAH 0.009824 0.42655 4.09836
30 2VVL FAD 0.04325 0.41488 4.09836
31 1TB3 FMN 0.01358 0.43205 4.26136
32 1EWJ BLM 0.0303 0.40945 4.7619
33 2D24 XYS XYS 0.007013 0.41187 4.91803
34 5N1Q TP7 0.02611 0.40177 5.19126
35 1T90 NAD 0.02955 0.4115 5.46448
36 1I2B NAD 0.03203 0.43068 5.69307
37 2Q4W FAD 0.03427 0.4112 5.7377
38 1PFY MSP 0.009488 0.43312 6.01093
39 1I0S NAP 0.03477 0.41012 6.50888
40 3UCL FAD 0.04865 0.42009 6.55738
41 3UCL CYH 0.04865 0.42009 6.55738
42 5MBX SP5 0.03826 0.42631 6.8306
43 5MBX FAD 0.03826 0.42631 6.8306
44 3FC4 EDO 0.03495 0.42368 7.37705
45 1ZBQ NAD 0.04142 0.40125 7.37705
46 2IYA ZIO 0.03341 0.41077 8.74317
47 4P86 5GP 0.009842 0.41526 9.28962
48 2VQD AP2 0.02229 0.40955 9.28962
49 1RC0 KT5 0.0175 0.4252 9.56938
50 1FFU FAD 0.03966 0.41003 9.7561
51 1WDK NAD 0.01644 0.41678 10.929
52 3WV1 WHH 0.04171 0.41194 11.1111
53 1NF3 GNP 0.02001 0.41132 11.7188
54 4UMX VVS 0.00006521 0.63138 13.1148
55 4UMX NAP 0.00006331 0.63138 13.1148
56 3A4V NAD 0.04248 0.40919 15.142
57 1N62 FAD 0.03456 0.41329 18.6747
58 4HCX NDP 0.000004602 0.60465 21.3115
Pocket No.: 2; Query (leader) PDB : 3TY3; Ligand: GGG; 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: 3ty3.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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