Receptor
PDB id Resolution Class Description Source Keywords
1w31 1.9 Å EC: 4.2.1.24 YEAST 5-AMINOLAEVULINIC ACID DEHYDRATASE 5-HYDROXYLAEVULINIC COMPLEX SACCHAROMYCES CEREVISIAE DEHYDRATASE ALDOLASE TIM BARREL TETRAPYRROLE SYNTHESIS HBIOSYNTHESIS LYASE ZINC
Ref.: STRUCTURE OF YEAST 5-AMINOLAEVULINIC ACID DEHYDRATA COMPLEXED WITH THE INHIBITOR 5-HYDROXYLAEVULINIC AC 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 COMPLEX SACCHAROMYCES CEREVISIAE DEHYDRATASE ALDOLASE TIM BARREL TETRAPYRROLE SYNTHESIS HBIOSYNTHESIS LYASE ZINC
Ref.: STRUCTURE OF YEAST 5-AMINOLAEVULINIC ACID DEHYDRATA COMPLEXED WITH THE INHIBITOR 5-HYDROXYLAEVULINIC AC 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 (2D)
Ligand no: 1; Ligand: SHO; Similar ligands found: 15
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 3OH 0.52381 0.761905
7 ACA 0.518519 0.653846
8 011 0.5 0.62963
9 DAV 0.5 0.653846
10 GUA 0.5 0.714286
11 8AC 0.482759 0.62963
12 ABU 0.44 0.64
13 BRC 0.433333 0.652174
14 SIN 0.428571 0.619048
15 9J6 0.40625 0.653846
Similar Ligands (3D)
Ligand no: 1; Ligand: SHO; Similar ligands found: 232
No: Ligand Similarity coefficient
1 HTX 0.9945
2 6NA 0.9866
3 VKC 0.9699
4 DQY 0.9663
5 FUM 0.9585
6 PG3 0.9552
7 LEA 0.9528
8 GLU 0.9525
9 3OM 0.9524
10 HSE 0.9524
11 OKG 0.9496
12 SHV 0.9471
13 KQY 0.9464
14 4MV 0.9463
15 LMR 0.9456
16 SSN 0.9450
17 YIV 0.9392
18 0VT 0.9385
19 GLN 0.9378
20 16D 0.9376
21 5XA 0.9374
22 HPN 0.9371
23 BUB 0.9366
24 AKG 0.9363
25 A8C 0.9361
26 ORN 0.9361
27 S2G 0.9356
28 HP6 0.9355
29 AG2 0.9351
30 OEG 0.9348
31 9X7 0.9344
32 KMT 0.9336
33 HDA 0.9334
34 O8Y 0.9333
35 49F 0.9324
36 MED 0.9322
37 HSM 0.9319
38 3OL 0.9314
39 HX2 0.9307
40 OCT 0.9294
41 MET 0.9294
42 NLE 0.9287
43 GLY GLY 0.9282
44 2HG 0.9269
45 LEU 0.9263
46 ASP 0.9259
47 NVA 0.9258
48 3SS 0.9248
49 HE2 0.9247
50 OGA 0.9246
51 MLT 0.9243
52 PGA 0.9241
53 DGL 0.9239
54 URP 0.9236
55 OAA 0.9232
56 4SD 0.9228
57 S8V 0.9226
58 HCS 0.9226
59 PEA 0.9220
60 N6C 0.9220
61 650 0.9214
62 1KA 0.9203
63 LYS 0.9188
64 4HA 0.9188
65 ASN 0.9188
66 OPE 0.9187
67 13P 0.9182
68 266 0.9182
69 TEO 0.9181
70 MHN 0.9177
71 PUT 0.9155
72 G3P 0.9153
73 PEL 0.9137
74 2IT 0.9136
75 HY1 0.9133
76 2CO 0.9131
77 ZGL 0.9128
78 X1S 0.9120
79 JYD 0.9109
80 ILE 0.9107
81 BXO 0.9100
82 KMH 0.9093
83 BNF 0.9091
84 69O 0.9091
85 URO 0.9091
86 NF3 0.9088
87 7BC 0.9088
88 CXF 0.9084
89 7C3 0.9083
90 1DU 0.9081
91 R9M 0.9071
92 GPJ 0.9066
93 NTU 0.9065
94 SHF 0.9065
95 DE5 0.9064
96 CEE 0.9063
97 AT3 0.9062
98 PE9 0.9062
99 HSO 0.9061
100 NYL 0.9060
101 GPF 0.9060
102 9ON 0.9053
103 SSB 0.9052
104 FAN 0.9051
105 IXW 0.9046
106 PG0 0.9044
107 DGN 0.9044
108 IP8 0.9044
109 SD4 0.9042
110 XYL 0.9040
111 1SH 0.9039
112 XLS 0.9035
113 ONH 0.9032
114 PRA 0.9031
115 XRG 0.9026
116 6JN 0.9016
117 3S5 0.9014
118 271 0.9014
119 268 0.9014
120 EOU 0.9011
121 N4B 0.9006
122 7CL 0.8997
123 M6W 0.8997
124 TIU 0.8994
125 98J 0.8993
126 ISZ 0.8991
127 MEV 0.8988
128 258 0.8987
129 H95 0.8984
130 AL0 0.8982
131 AEF 0.8979
132 G3H 0.8972
133 CCE 0.8971
134 3PP 0.8970
135 A20 0.8970
136 40E 0.8970
137 TZL 0.8968
138 LNO 0.8964
139 MEQ 0.8963
140 OK7 0.8959
141 PGH 0.8958
142 ZBT 0.8952
143 THE 0.8949
144 CCD 0.8944
145 BP9 0.8938
146 RTK 0.8936
147 GGL 0.8935
148 3HG 0.8932
149 MSE 0.8927
150 PHU 0.8926
151 CHH 0.8925
152 BHL 0.8923
153 URS 0.8923
154 SPV 0.8917
155 GLY ALA 0.8915
156 717 0.8909
157 264 0.8906
158 GP9 0.8903
159 LT1 0.8902
160 PO6 0.8900
161 9X6 0.8899
162 1GP 0.8898
163 FEH 0.8896
164 IHG 0.8896
165 NM2 0.8895
166 8EW 0.8893
167 GJZ 0.8881
168 LYN 0.8873
169 DLY 0.8867
170 AML 0.8860
171 MZW 0.8860
172 NIZ 0.8858
173 BHL BHL 0.8854
174 O45 0.8851
175 1CO 0.8844
176 4LR 0.8843
177 FK8 0.8839
178 RBJ 0.8838
179 6XA 0.8833
180 MPJ 0.8831
181 5BR 0.8828
182 129 0.8821
183 CCU 0.8814
184 JZ7 0.8812
185 7WG 0.8808
186 XBT 0.8806
187 3PG 0.8805
188 I4B 0.8802
189 XAP 0.8800
190 J9N 0.8797
191 PZM 0.8794
192 2RH 0.8793
193 NM3 0.8784
194 4FA 0.8772
195 YRL 0.8769
196 PHE 0.8762
197 CYX 0.8760
198 BHH 0.8752
199 TPA 0.8751
200 MHO 0.8745
201 ETX 0.8745
202 GOJ 0.8742
203 DYA 0.8735
204 AHN 0.8724
205 M4T 0.8724
206 9YL 0.8719
207 NSD 0.8716
208 M45 0.8712
209 3YP 0.8705
210 CSS 0.8691
211 SGL 0.8689
212 B3M 0.8684
213 PZI 0.8677
214 LDP 0.8677
215 MAH 0.8672
216 SLP 0.8667
217 SKJ 0.8657
218 PNZ 0.8657
219 HG3 0.8651
220 ENW 0.8651
221 OCA 0.8648
222 PBA 0.8633
223 8GL 0.8618
224 HL5 0.8617
225 DZA 0.8614
226 YPN 0.8596
227 OC9 0.8591
228 5FX 0.8570
229 LTL 0.8558
230 OOG 0.8555
231 2BG 0.8535
232 ONL 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W31; Ligand: SHO; 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: 1w31.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1W31; Ligand: SHO; 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: 1w31.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1W31; Ligand: SHO; 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: 1w31.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1W31; Ligand: SHO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1w31.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1W31; Ligand: SHO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1w31.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1W31; Ligand: SHO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1w31.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1W31; Ligand: SHO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1w31.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1W31; Ligand: SHO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1w31.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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