Receptor
PDB id Resolution Class Description Source Keywords
1W31 1.9 Å EC: 4.2.1.24 YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE 5-HYDROXYLAEVULINIC ACID COMPLEX SACCHAROMYCES CEREVISIAE DEHYDRATASE ALDOLASE TIM BARREL TETRAPYRROLE SYNTHESIS HEME BIOSYNTHESIS LYASE ZINC
Ref.: STRUCTURE OF YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE COMPLEXED WITH THE INHIBITOR 5-HYDROXYLAEVULINIC ACID ACTA CRYSTALLOGR.,SECT.D V. 61 1222 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SHO A:363;
 Valid;
 none;
 Ki = 0.25 mM
118.131 C5 H10 O3 C(CCO...
ZN A:400;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W31 1.9 Å EC: 4.2.1.24 YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE 5-HYDROXYLAEVULINIC ACID COMPLEX SACCHAROMYCES CEREVISIAE DEHYDRATASE ALDOLASE TIM BARREL TETRAPYRROLE SYNTHESIS HEME BIOSYNTHESIS LYASE ZINC
Ref.: STRUCTURE OF YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE COMPLEXED WITH THE INHIBITOR 5-HYDROXYLAEVULINIC ACID ACTA CRYSTALLOGR.,SECT.D V. 61 1222 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1W31 Ki = 0.25 mM SHO C5 H10 O3 C(CCO)CC(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1W31 Ki = 0.25 mM SHO C5 H10 O3 C(CCO)CC(=....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1W31 Ki = 0.25 mM SHO C5 H10 O3 C(CCO)CC(=....
2 5MHB - PBG C10 H14 N2 O4 c1c(c(c([n....
3 3OBK - PBG C10 H14 N2 O4 c1c(c(c([n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SHO; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 SHO 1 1
2 12H 0.68 0.904762
3 0L1 0.65 0.761905
4 PML 0.590909 0.727273
5 AZ1 0.565217 0.695652
6 ACA 0.518519 0.653846
7 DAV 0.5 0.653846
8 011 0.5 0.62963
9 GUA 0.5 0.714286
10 8AC 0.482759 0.62963
11 ABU 0.44 0.64
12 BRC 0.433333 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W31; Ligand: SHO; Similar sites found: 100
This union binding pocket(no: 1) in the query (biounit: 1w31.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SS4 CIT 0.01833 0.48839 None
2 1GXU 2HP 0.000000008134 0.40349 None
3 4L1F FAD 0.01699 0.43003 1.16959
4 1GR0 NAD 0.00001752 0.42277 1.16959
5 4A8T PAO 0.0000003908 0.45062 1.17994
6 1PEA ACM 0.03054 0.43352 1.46199
7 2PP3 LGT 0.000000003899 0.50853 1.75439
8 1JQ5 NAD 0.000003648 0.46611 1.75439
9 1AL8 FMN 0.000006467 0.41362 1.75439
10 3AIQ HBO 0.0000001839 0.44345 2.04678
11 1XP8 AGS 0.000002752 0.41548 2.04678
12 4IVG ANP 0.00001667 0.40541 2.04678
13 3CAQ NDP 0.04188 0.4169 2.14724
14 4Q0P 0MK 0.0001781 0.40987 2.30769
15 4N02 FNR 0.00001974 0.40531 2.33918
16 2WQP WQP 0.03273 0.40503 2.33918
17 4TMK T5A 0.0000003341 0.48466 2.34742
18 3JRS A8S 0.0202 0.40964 2.40385
19 1SAY PYR 0.000001144 0.475 2.63158
20 3Q2I HP7 0.0000001856 0.45774 2.63158
21 3O9P MHI 0.000001413 0.44134 2.63158
22 1XMV ADP 0.0000003545 0.44128 2.63158
23 1JQN DCO 0.00009424 0.43633 2.63158
24 1E8G FCR 0.0001288 0.41208 2.63158
25 1E8G FAD 0.0001442 0.41208 2.63158
26 2BLE 5GP 0.00006244 0.40038 2.63158
27 1G41 ADP 0.0000009149 0.43591 2.92398
28 1H74 ADP 0.02988 0.41406 3.04054
29 4G1V FAD 0.0000005304 0.47142 3.50877
30 2R7K AMZ 0.000005692 0.44654 3.50877
31 2R7K ACP 0.000005692 0.44654 3.50877
32 2RHW C0E 0.00003021 0.40908 3.53357
33 1VQ2 DDN 0.000000005423 0.4915 3.62694
34 3TI8 LNV 0.0003835 0.40296 3.80117
35 3UC5 ATP 0.0000009744 0.4387 3.82166
36 4MA6 28E 0.009219 0.40877 3.82166
37 1XG4 ICT 0.01753 0.40972 4.0678
38 2Q37 3AL 0.01803 0.42937 4.38596
39 2WA4 069 0.009413 0.42473 4.38596
40 4A3R CIT 0.007315 0.42352 4.38596
41 2PN6 GLN 0.0000000001094 0.53944 4.66667
42 3DGB MUC 0.0000000005773 0.52303 4.67836
43 4HPP GLU 0.00000004933 0.43205 4.67836
44 2IMP NAI 0.0001799 0.40236 4.67836
45 3EAU NDP 0.00006305 0.41293 4.89297
46 3EAU PDN 0.00006305 0.41293 4.89297
47 1JS3 PLP 142 0.007037 0.43 4.97076
48 1I2B USQ 0.0003755 0.41287 4.97076
49 1I2B NAD 0.0003755 0.41287 4.97076
50 1I2B UPG 0.0003755 0.41287 4.97076
51 1KY8 NAP 0.0003437 0.40187 4.97076
52 3C2O NTM 0.00001726 0.43297 5.10204
53 1CKM GTP 0.02578 0.40249 5.15152
54 2F2U M77 0.003562 0.44748 5.26316
55 2PTZ PAH 0.01178 0.41483 5.26316
56 3K9W ADE 0.00006342 0.42126 5.34759
57 3K9W 4PS 0.00006342 0.42126 5.34759
58 1X1T NAD 0.0000518 0.41048 5.38462
59 1LGT BP3 0.00000003621 0.51482 5.38721
60 2P8B NSK 0.0000000001249 0.56735 5.55556
61 4AF0 IMP 0.00002028 0.40051 5.55556
62 1OFH ADP 0.00000146 0.43488 5.80645
63 1EXB NDP 0.0001445 0.40035 5.82524
64 3MMR ABH 0.000004592 0.42092 5.84795
65 4B63 FAD 0.0004424 0.41442 5.84795
66 4B63 ORN 0.0004424 0.41442 5.84795
67 2C9O ADP 0.000001316 0.44489 6.14035
68 4R33 TRP 0.0484 0.40365 6.14035
69 4R33 SAH 0.0484 0.40365 6.14035
70 4CMF PXG 0.00002082 0.40293 6.21118
71 1QPR PPC 0.01859 0.41158 6.33803
72 1SAZ ACP 0.0000105 0.42945 6.43275
73 4V24 GYR 0.03799 0.40043 6.43275
74 2NSJ C2R 0.00000002601 0.48545 6.50888
75 2BKK ADP 0.01515 0.41011 6.50888
76 2HK9 NAP 0.02287 0.41506 6.54545
77 1TV5 A26 0.008147 0.4035 6.72515
78 3RO7 TDR 0.00001087 0.43975 6.79245
79 2RDT 2RD 0.000007075 0.42665 7.30994
80 2RDT FMN 0.000007235 0.4167 7.30994
81 3QVL 5HY 0.0000009805 0.43202 7.34694
82 1G8S MET 0.02201 0.43005 7.3913
83 1G6O ADP 0.000003856 0.42255 7.57576
84 1KW6 BPY 0.00000005159 0.46997 7.87671
85 1DXY NAD 0.00000867 0.44013 8.10811
86 2GJ3 FAD 0.000001399 0.44963 8.33333
87 2NLI FMN 0.02889 0.40365 8.47953
88 2NLI LAC 0.0378 0.40265 8.47953
89 3CV7 NAP 0.04093 0.41138 8.61539
90 1WVC CTP 0.00001119 0.43331 8.88031
91 3D2M COA 0.000006076 0.44781 9.64912
92 1LDM NAD 0.00005002 0.40598 9.72644
93 1RSD PSB 0.000001541 0.48933 9.91736
94 3MB5 SAM 0.00000409 0.41814 10.1961
95 1CR1 TTP 0.00001952 0.41848 11.1486
96 1ME8 RVP 0.00008156 0.41033 13.4503
97 1WKL ADP 0.00000409 0.40619 16.7883
98 1WKL ATP 0.0000206 0.40398 16.7883
99 1SW1 PBE 0.003294 0.41617 17.4545
100 4JTA NAP 0.000003636 0.4367 27.027
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