Receptor
PDB id Resolution Class Description Source Keywords
1LBF 2.05 Å EC: 4.1.1.48 CRYSTAL STRUCTURE OF INDOLE-3-GLYCEROL PHOSPHATE SYNTASE (IGPS)WITH REDUCED 1-(O-CABOXYPHENYLAMINO)-1-DEOXYRIBULOSE 5 -PHOSPHATE (RCDRP) SULFOLOBUS SOLFATARICUS PROTEIN LIGAND COMPLEX BETA BARREL TRYPTOPHAN BIOSYNTHESIS SUBSTRATE ANALOGUE COMPLEX LYASE
Ref.: THE CATALYTIC MECHANISM OF INDOLE-3-GLYCEROL PHOSPHATE SYNTHASE: CRYSTAL STRUCTURES OF COMPLEXES OF THE ENZYME FROM SULFOLOBUS SOLFATARICUS WITH SUBSTRATE ANALOGUE, SUBSTRATE, AND PRODUCT. J.MOL.BIOL. V. 319 757 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
137 A:300;
Valid;
none;
Kd = 0.014 uM
351.246 C12 H18 N O9 P c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LBF 2.05 Å EC: 4.1.1.48 CRYSTAL STRUCTURE OF INDOLE-3-GLYCEROL PHOSPHATE SYNTASE (IGPS)WITH REDUCED 1-(O-CABOXYPHENYLAMINO)-1-DEOXYRIBULOSE 5 -PHOSPHATE (RCDRP) SULFOLOBUS SOLFATARICUS PROTEIN LIGAND COMPLEX BETA BARREL TRYPTOPHAN BIOSYNTHESIS SUBSTRATE ANALOGUE COMPLEX LYASE
Ref.: THE CATALYTIC MECHANISM OF INDOLE-3-GLYCEROL PHOSPHATE SYNTHASE: CRYSTAL STRUCTURES OF COMPLEXES OF THE ENZYME FROM SULFOLOBUS SOLFATARICUS WITH SUBSTRATE ANALOGUE, SUBSTRATE, AND PRODUCT. J.MOL.BIOL. V. 319 757 2002
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3UZ5 - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
2 3UXD - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
3 3UZJ - 0CT C6 H5 N3 c1ccc2c(c1....
4 1LBL Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
5 1LBF Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
6 1A53 - IGP C11 H14 N O6 P c1ccc2c(c1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UZ5 - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
2 3UXD - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
3 3UZJ - 0CT C6 H5 N3 c1ccc2c(c1....
4 1LBL Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
5 1LBF Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
6 1A53 - IGP C11 H14 N O6 P c1ccc2c(c1....
7 3NZ1 - 3NY C6 H4 N4 O2 c1cc2c(cc1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UZ5 - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
2 3UXD - 0CU C6 H3 Cl2 N3 c1c(cc(c2c....
3 3UZJ - 0CT C6 H5 N3 c1ccc2c(c1....
4 1LBL Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
5 1LBF Kd = 0.014 uM 137 C12 H18 N O9 P c1ccc(c(c1....
6 1A53 - IGP C11 H14 N O6 P c1ccc2c(c1....
7 3NZ1 - 3NY C6 H4 N4 O2 c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 137; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 137 1 1
2 0VR 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LBF; Ligand: 137; Similar sites found: 73
This union binding pocket(no: 1) in the query (biounit: 1lbf.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3TL1 JRO 0.006707 0.44131 None
2 4MNP SLB 0.01831 0.40618 None
3 2CBO TH2 0.0338 0.4035 None
4 1Q6O LG6 0.0004313 0.4021 None
5 4J8T DOG 0.02376 0.40061 None
6 1POC GEL 0.01485 0.40019 None
7 2VGD XYP XYP 0.01558 0.42074 1.37615
8 3MI2 PFU 0.007622 0.41141 2.02429
9 4HKP TKW 0.001892 0.40025 2.02429
10 3AIH BMA MAN MAN 0.03737 0.40526 2.41935
11 4I9A NCN 0.0001866 0.48685 2.42915
12 3VKC FPQ 0.000197 0.4717 2.42915
13 3GLC R5P 0.01004 0.41897 2.42915
14 2VD9 IN5 0.007242 0.41807 2.83401
15 2VD9 EPC 0.007765 0.41308 2.83401
16 4JYD SAH 0.003196 0.40758 2.83401
17 5AVF TAU 0.02814 0.40436 2.83401
18 1O68 KIV 0.03576 0.40288 2.83401
19 1DBT U5P 0.004348 0.42093 2.92887
20 2XIB DFU 0.01605 0.40898 3.23887
21 2YPI PGA 0.001067 0.47167 3.64372
22 1D6H COA 0.006468 0.41092 3.64372
23 2XMY CDK 0.01691 0.4052 3.64372
24 4NAE 1GP 0.00003791 0.56951 4
25 2G50 PYR 0.006488 0.44172 4.04858
26 1DQX BMP 0.0009929 0.40752 4.04858
27 4JH6 FCN 0.007071 0.43523 4.34783
28 1X1Z BMP 0.007243 0.41235 4.45344
29 2SFP PPI 0.01173 0.40828 4.45344
30 2Y88 2ER 0.001373 0.4301 4.5082
31 1L5Y BEF 0.007032 0.42374 4.51613
32 1UNQ 4IP 0.03204 0.40528 4.8
33 2C6Q NDP 0.005693 0.4123 4.8583
34 1UZ4 IFL 0.02888 0.4054 4.8583
35 2C6Q IMP 0.002017 0.405 4.8583
36 3WQD PLP 999 0.006758 0.41583 5.26316
37 4FFG LBS 0.01138 0.40669 5.26316
38 3P7G MAN 0.03098 0.40707 5.47945
39 2CFM AMP 0.02269 0.40528 5.52585
40 3B0P FMN 0.001092 0.45634 5.66802
41 1QPR PPC 0.0004598 0.41821 5.66802
42 3AVR OGA 0.03057 0.40822 5.66802
43 1OX5 1PR 0.002861 0.40195 5.66802
44 3OVR 5SP 0.000407 0.42471 6.14035
45 4RW3 IPD 0.00849 0.43116 6.47773
46 1ME8 RVP 0.001939 0.42522 6.88259
47 4AMW 5DI 0.02796 0.40855 7.28745
48 1AJ0 PH2 0.01159 0.40853 7.28745
49 3C8F MT2 0.01399 0.42058 7.34694
50 2Q8Z NUP 0.0005344 0.42432 7.89474
51 2DVZ GLU 0.0172 0.41134 8.09717
52 4JWX 1N4 0.01919 0.41724 8.50202
53 4UTU LRY 0.0003601 0.48393 8.73362
54 5TVM PUT 0.02082 0.40848 8.90688
55 3EXS 5RP 0.00012 0.51896 9.04977
56 4JEJ 1GP 0.00003145 0.42191 9.42623
57 2FJK 13P 0.01586 0.4131 9.7166
58 3DGB MUC 0.01353 0.41262 10.1215
59 2FLI DX5 0.0004608 0.41583 11.3636
60 1DZK PRZ 0.01418 0.40442 12.1019
61 4IXH IMP 0.0009938 0.43435 12.5506
62 1NVM OXL 0.02195 0.41014 13.3603
63 2V68 CAP 0.008283 0.4052 13.7652
64 2WMI A2G GAL FUC 0.02162 0.40263 13.7652
65 2V67 CAP 0.008625 0.40136 13.7652
66 1IR2 CAP 0.008698 0.40121 13.7652
67 2TPS TPS 0.0002191 0.44643 14.978
68 4EWN 0VR 0.001117 0.45588 15.3846
69 1M5W DXP 0.000332 0.45371 16.4609
70 2F6U CIT 0.000476 0.5016 18.3761
71 3RF4 FUN 0.03432 0.40383 18.9655
72 1UJP CIT 0.0001184 0.49584 19.4332
73 5A5W GUO 0.0002782 0.46324 20.2429
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