Receptor
PDB id Resolution Class Description Source Keywords
4I6W 1.66 Å EC: 1.1.1.88 3-HYDROXY-3-METHYLGLUTARYL (HMG) COENZYME-A REDUCTASE COMPLE THIOMEVALONATE PSEUDOMONAS MEVALONII OXIDOREDUCTASE
Ref.: A NOVEL ROLE FOR COENZYME A DURING HYDRIDE TRANSFER 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A REDUCTASE. BIOCHEMISTRY V. 52 5195 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:1004;
A:504;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 B:1003;
B:1002;
A:503;
A:502;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
1CO B:1001;
A:501;
 Valid;
Valid;
 none;
none;
 submit data
164.223 C6 H12 O3 S C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I4B 1.7 Å EC: 1.1.1.88 HMG-COA REDUCTASE FROM PSEUDOMONAS MEVALONII COMPLEXED WITH INTERMEDIATE HEMIACETAL FORM OF HMG-COA PSEUDOMONAS MEVALONII OXIDOREDUCTASE
Ref.: A NOVEL ROLE FOR COENZYME A DURING HYDRIDE TRANSFER 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A REDUCTASE. BIOCHEMISTRY V. 52 5195 2013
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1R31 - MEV C6 H11 O4 C[C@@](CCO....
2 4I4B - 1CV C27 H46 N7 O19 P3 S2 C[C@@](C[C....
3 4I6A - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
4 4I6W - 1CO C6 H12 O3 S C[C@@](CCS....
5 4I56 - 1CZ C27 H44 N7 O19 P3 S2 C[C@](CC(=....
6 4I6Y - MEV C6 H11 O4 C[C@@](CCO....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6EEV - MEV C6 H11 O4 C[C@@](CCO....
2 6DIO - CIT C6 H8 O7 C(C(=O)O)C....
3 6P7K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 1R31 - MEV C6 H11 O4 C[C@@](CCO....
5 4I4B - 1CV C27 H46 N7 O19 P3 S2 C[C@@](C[C....
6 4I6A - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
7 4I6W - 1CO C6 H12 O3 S C[C@@](CCS....
8 4I56 - 1CZ C27 H44 N7 O19 P3 S2 C[C@](CC(=....
9 4I6Y - MEV C6 H11 O4 C[C@@](CCO....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6EEV - MEV C6 H11 O4 C[C@@](CCO....
2 6DIO - CIT C6 H8 O7 C(C(=O)O)C....
3 6P7K - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 1R31 - MEV C6 H11 O4 C[C@@](CCO....
5 4I4B - 1CV C27 H46 N7 O19 P3 S2 C[C@@](C[C....
6 4I6A - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
7 4I6W - 1CO C6 H12 O3 S C[C@@](CCS....
8 4I56 - 1CZ C27 H44 N7 O19 P3 S2 C[C@](CC(=....
9 4I6Y - MEV C6 H11 O4 C[C@@](CCO....
10 5WPJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
11 5WPK - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1CO; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 1CO 1 1
2 MAH 0.535714 0.666667
3 PMV 0.5 0.625
4 DP6 0.422222 0.625
Similar Ligands (3D)
Ligand no: 1; Ligand: 1CO; Similar ligands found: 259
No: Ligand Similarity coefficient
1 DHB 1.0000
2 MEV 0.9916
3 DPJ 0.9430
4 DPF 0.9386
5 MLT 0.9297
6 DMV 0.9273
7 XLS 0.9258
8 SKJ 0.9227
9 P22 0.9205
10 98J 0.9179
11 PAF 0.9168
12 X1R 0.9164
13 ASP 0.9140
14 TLA 0.9139
15 8EW 0.9136
16 B3M 0.9120
17 I2M 0.9119
18 ACA 0.9117
19 DII 0.9115
20 FOC 0.9109
21 RNS 0.9103
22 XRG 0.9097
23 NXA 0.9095
24 TIU 0.9080
25 GLU 0.9072
26 0OC 0.9068
27 6JN 0.9052
28 KPL 0.9049
29 PAH 0.9044
30 M44 0.9042
31 AKG 0.9041
32 IXW 0.9039
33 GOJ 0.9034
34 4P5 0.9029
35 0CG 0.9027
36 OAA 0.9027
37 LMR 0.9021
38 URP 0.9018
39 Z82 0.9014
40 M6W 0.9010
41 PAB 0.9007
42 PNZ 0.9000
43 TAR 0.8999
44 KMH 0.8998
45 PHB 0.8995
46 XYL 0.8989
47 4WL 0.8987
48 DE5 0.8984
49 717 0.8983
50 K6V 0.8982
51 FQI 0.8976
52 HPN 0.8975
53 CFI 0.8975
54 9J3 0.8974
55 ORN 0.8974
56 AG2 0.8969
57 TEO 0.8969
58 HDA 0.8963
59 RNT 0.8962
60 7WG 0.8960
61 PBZ 0.8960
62 2FT 0.8951
63 ROR 0.8948
64 NPO 0.8947
65 XBT 0.8943
66 UGC 0.8942
67 BHO 0.8938
68 FLC 0.8935
69 2RH 0.8933
70 GLN 0.8930
71 AHB 0.8929
72 CIT 0.8919
73 CP 0.8916
74 XUL 0.8915
75 MET 0.8913
76 AC6 0.8908
77 XIY 0.8907
78 HBA 0.8905
79 VKC 0.8904
80 4NM 0.8902
81 CEE 0.8902
82 2AS 0.8900
83 PKU 0.8899
84 YRL 0.8898
85 2BG 0.8897
86 4ZA 0.8897
87 THE 0.8896
88 MUC 0.8893
89 S0H 0.8893
90 BPN 0.8892
91 GLY GLY 0.8891
92 152 0.8890
93 FEH 0.8889
94 HSE 0.8889
95 PZM 0.8884
96 P23 0.8884
97 SRT 0.8883
98 LNO 0.8882
99 FAN 0.8882
100 4BZ 0.8882
101 DAS 0.8876
102 IHG 0.8876
103 E5X 0.8868
104 ISZ 0.8868
105 HBU 0.8867
106 PAE 0.8866
107 ILE 0.8866
108 I1E 0.8865
109 NFQ 0.8865
110 4MA 0.8863
111 ANN 0.8863
112 1M2 0.8862
113 HBD 0.8860
114 259 0.8858
115 ZBT 0.8856
116 CXF 0.8856
117 2CO 0.8853
118 RB0 0.8851
119 4SD 0.8850
120 PEA 0.8849
121 GUA 0.8847
122 2HG 0.8847
123 CUW 0.8847
124 RB5 0.8846
125 SHO 0.8844
126 QDK 0.8843
127 F9P 0.8842
128 KMT 0.8839
129 5FX 0.8838
130 N6C 0.8832
131 1Y6 0.8825
132 AMH 0.8824
133 TZL 0.8823
134 BZ3 0.8821
135 GLO 0.8820
136 HYA 0.8811
137 5XC 0.8809
138 ASF 0.8808
139 HSM 0.8805
140 4VP 0.8805
141 DGN 0.8805
142 SOL 0.8803
143 LDP 0.8802
144 DYA 0.8800
145 13P 0.8794
146 3HG 0.8791
147 NYL 0.8789
148 J6W 0.8787
149 6NA 0.8785
150 DAL DAL 0.8783
151 JZ7 0.8782
152 RBL 0.8782
153 268 0.8779
154 HSO 0.8779
155 1AL 0.8773
156 5XA 0.8770
157 TPA 0.8768
158 NIZ 0.8764
159 NF3 0.8754
160 PGH 0.8750
161 OCA 0.8749
162 LYS 0.8749
163 PRA 0.8748
164 SDD 0.8747
165 MED 0.8747
166 PCT 0.8746
167 MPD 0.8745
168 4FA 0.8744
169 RBJ 0.8743
170 SOR 0.8741
171 LER 0.8741
172 GJZ 0.8740
173 FUD 0.8739
174 SW7 0.8739
175 258 0.8738
176 OEG 0.8738
177 PSJ 0.8737
178 G3P 0.8737
179 GP9 0.8736
180 KOJ 0.8735
181 BNF 0.8731
182 OKG 0.8729
183 AL0 0.8729
184 LDU 0.8726
185 HDH 0.8725
186 DAV 0.8724
187 AEF 0.8722
188 DTL 0.8720
189 RAT 0.8719
190 SAT 0.8712
191 FBJ 0.8712
192 7N0 0.8708
193 7MU 0.8708
194 VAH 0.8706
195 LT1 0.8701
196 GLY ALA 0.8701
197 49F 0.8700
198 DZA 0.8699
199 PG0 0.8698
200 ONL 0.8694
201 F4E 0.8693
202 HL5 0.8689
203 SNE 0.8686
204 EHM 0.8681
205 S2G 0.8678
206 2LP 0.8677
207 X1S 0.8675
208 B40 0.8674
209 174 0.8672
210 HY1 0.8669
211 PEL 0.8667
212 3OL 0.8666
213 1GP 0.8666
214 HC4 0.8665
215 6LW 0.8661
216 SSB 0.8657
217 ONH 0.8654
218 IF7 0.8652
219 0VT 0.8651
220 264 0.8651
221 OTR 0.8648
222 AOS 0.8646
223 GVM 0.8643
224 G3H 0.8640
225 J9T 0.8637
226 SHV 0.8636
227 271 0.8636
228 826 0.8635
229 MR1 0.8634
230 AE3 0.8630
231 AH8 0.8629
232 ABV 0.8627
233 7A8 0.8627
234 SNO 0.8626
235 54D 0.8625
236 FBA 0.8625
237 HYP 0.8623
238 7VD 0.8622
239 069 0.8617
240 GCO 0.8613
241 URQ 0.8610
242 EOU 0.8606
243 SME 0.8606
244 ITN 0.8605
245 LFC 0.8597
246 BP9 0.8590
247 JFJ 0.8583
248 40E 0.8583
249 RNO 0.8578
250 BSX 0.8574
251 KDG 0.8573
252 SN4 0.8573
253 H8N 0.8573
254 LPK 0.8571
255 C2B 0.8571
256 2MI 0.8569
257 MTL 0.8563
258 4JM 0.8531
259 AX7 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I4B; Ligand: 1CV; 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: 4i4b.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4I4B; Ligand: NAD; 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: 4i4b.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
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