Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:1004;
A:502;
B:1003;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
1CO B:1002;
Invalid;
none;
submit data
164.223 C6 H12 O3 S C[C@@...
SO4 A:503;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
1CV A:501;
Valid;
none;
submit data
929.741 C27 H46 N7 O19 P3 S2 C[C@@...
NAD B:1001;
Valid;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
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 2 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 (8)
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 1R31 - MEV C6 H11 O4 C[C@@](CCO....
4 4I4B - 1CV C27 H46 N7 O19 P3 S2 C[C@@](C[C....
5 4I6A - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
6 4I6W - 1CO C6 H12 O3 S C[C@@](CCS....
7 4I56 - 1CZ C27 H44 N7 O19 P3 S2 C[C@](CC(=....
8 4I6Y - MEV C6 H11 O4 C[C@@](CCO....
50% Homology Family (10)
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 1R31 - MEV C6 H11 O4 C[C@@](CCO....
4 4I4B - 1CV C27 H46 N7 O19 P3 S2 C[C@@](C[C....
5 4I6A - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
6 4I6W - 1CO C6 H12 O3 S C[C@@](CCS....
7 4I56 - 1CZ C27 H44 N7 O19 P3 S2 C[C@](CC(=....
8 4I6Y - MEV C6 H11 O4 C[C@@](CCO....
9 5WPJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
10 5WPK - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1CV; Similar ligands found: 132
No: Ligand ECFP6 Tc MDL keys Tc
1 1CV 1 1
2 1CZ 0.808511 0.988636
3 COS 0.804511 0.955056
4 2KQ 0.792857 0.977528
5 CAO 0.791045 0.944444
6 COK 0.788321 0.955056
7 CMC 0.782609 0.977273
8 COA 0.781955 0.977012
9 3KK 0.781022 0.977273
10 ACO 0.779412 0.966292
11 OXK 0.775362 1
12 MLC 0.771429 1
13 CIC 0.770833 0.977273
14 CO6 0.769784 0.977273
15 FYN 0.768116 0.977012
16 SOP 0.76259 0.955056
17 SCA 0.760563 1
18 SCO 0.759124 0.977012
19 CMX 0.759124 0.977012
20 IVC 0.758865 0.988506
21 1VU 0.757143 0.966292
22 0T1 0.755556 0.954545
23 HGG 0.755245 1
24 3CP 0.755245 0.977273
25 DCA 0.753731 0.932584
26 CAA 0.753521 0.988506
27 MCA 0.753521 0.988636
28 30N 0.751825 0.894737
29 2MC 0.751773 0.934783
30 SCD 0.751773 0.977012
31 TGC 0.751724 0.988636
32 2CP 0.748252 0.966292
33 YXS 0.748252 0.886598
34 YXR 0.748252 0.886598
35 BCO 0.746479 0.977273
36 A1S 0.746479 0.955056
37 1HE 0.746479 0.955556
38 3HC 0.746479 0.988506
39 GRA 0.744828 1
40 COO 0.741259 0.977273
41 FCX 0.741007 0.944444
42 ETB 0.740741 0.9
43 AMX 0.73913 0.965517
44 4CA 0.737931 0.944444
45 CA6 0.737589 0.867347
46 MC4 0.736111 0.924731
47 1GZ 0.731034 0.966292
48 KFV 0.731034 0.895833
49 COF 0.731034 0.934066
50 COW 0.731034 0.966292
51 IRC 0.731034 0.988506
52 BYC 0.731034 0.977273
53 FAM 0.728571 0.933333
54 FAQ 0.726027 0.977273
55 BCA 0.726027 0.966292
56 MCD 0.725352 0.955056
57 KGP 0.725352 0.886598
58 YZS 0.725352 0.886598
59 HAX 0.723404 0.933333
60 2NE 0.722973 0.955556
61 HXC 0.721088 0.955556
62 LCV 0.717241 0.896907
63 SO5 0.717241 0.896907
64 01A 0.713333 0.913979
65 CO8 0.711409 0.955556
66 NMX 0.708333 0.884211
67 UCC 0.706667 0.955556
68 MFK 0.706667 0.955556
69 0FQ 0.706667 0.955056
70 MYA 0.706667 0.955556
71 5F9 0.706667 0.955556
72 DCC 0.706667 0.955556
73 ST9 0.706667 0.955556
74 4CO 0.706667 0.944444
75 CAJ 0.703448 0.955056
76 0ET 0.701987 0.934066
77 KGJ 0.69863 0.875
78 WCA 0.697368 0.955556
79 CS8 0.697368 0.945055
80 DAK 0.694805 0.945055
81 YNC 0.694805 0.966292
82 YE1 0.693878 0.94382
83 NHM 0.69281 0.934066
84 NHW 0.69281 0.934066
85 HDC 0.69281 0.955556
86 4KX 0.69281 0.945055
87 UOQ 0.69281 0.934066
88 MRR 0.688312 0.955556
89 MRS 0.688312 0.955556
90 HFQ 0.688312 0.934066
91 CA8 0.684564 0.886598
92 KGA 0.684564 0.885417
93 J5H 0.683871 0.977273
94 8Z2 0.679487 0.945055
95 S0N 0.677632 0.955056
96 CA3 0.677019 0.955056
97 COT 0.675 0.955056
98 1HA 0.672956 0.955556
99 NHQ 0.670886 0.965909
100 01K 0.66875 0.955056
101 F8G 0.664596 0.935484
102 93P 0.652695 0.966292
103 CA5 0.646707 0.913979
104 CCQ 0.645161 0.934783
105 7L1 0.639456 0.966292
106 COD 0.638298 0.965517
107 UCA 0.633136 0.955556
108 93M 0.624277 0.966292
109 CO7 0.616883 0.977273
110 OXT 0.614525 0.914894
111 N9V 0.613924 0.944444
112 JBT 0.591398 0.915789
113 COA FLC 0.586667 0.943182
114 HMG 0.574074 0.965909
115 5TW 0.572973 0.914894
116 4BN 0.572973 0.914894
117 BSJ 0.568306 0.945055
118 COA PLM 0.538922 0.923077
119 PLM COA 0.538922 0.923077
120 ASP ASP ASP ILE CMC NH2 0.52514 0.933333
121 PAP 0.507576 0.793103
122 PPS 0.474453 0.736842
123 ACE SER ASP ALY THR NH2 COA 0.469388 0.933333
124 RFC 0.466292 0.955556
125 SFC 0.466292 0.955556
126 191 0.464706 0.867347
127 A3P 0.462121 0.781609
128 0WD 0.45283 0.771739
129 PTJ 0.413333 0.873563
130 3AM 0.406015 0.770115
131 PUA 0.404762 0.802198
132 A22 0.401361 0.795455
Ligand no: 2; Ligand: NAD; Similar ligands found: 244
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NHD 0.821429 0.972222
3 NAP 0.811966 0.986111
4 NFD 0.791304 0.946667
5 NXX 0.765766 0.972603
6 DND 0.765766 0.972603
7 AMP NAD 0.74359 0.972222
8 ZID 0.737705 0.986111
9 NAQ 0.729508 0.934211
10 NAE 0.721311 0.959459
11 NA0 0.712 0.972603
12 TAP 0.704 0.921053
13 NDE 0.689922 0.972603
14 NAJ 0.683333 0.972222
15 NDC 0.679389 0.934211
16 NDO 0.674603 0.958904
17 N01 0.656 0.972222
18 CNA 0.642276 0.972603
19 NBP 0.621212 0.922078
20 8ID 0.609756 0.922078
21 ADP MG 0.584906 0.957747
22 A2D 0.576923 0.958333
23 ADP 0.575472 0.931507
24 NGD 0.574803 0.922078
25 BA3 0.566038 0.958333
26 M33 0.564815 0.918919
27 ADP PO3 0.563636 0.957747
28 ATP MG 0.563636 0.957747
29 AP5 0.560748 0.958333
30 B4P 0.560748 0.958333
31 AT4 0.555556 0.894737
32 AN2 0.555556 0.918919
33 GAP 0.553571 0.932432
34 OOB 0.551724 0.972222
35 CA0 0.550459 0.932432
36 9JJ 0.546053 0.898734
37 ACP 0.545455 0.906667
38 HEJ 0.545455 0.931507
39 KG4 0.545455 0.932432
40 ATP 0.545455 0.931507
41 DQV 0.544 0.972222
42 ALF ADP 0.54386 0.883117
43 ADP ALF 0.54386 0.883117
44 DAL AMP 0.543103 0.945205
45 8LQ 0.543103 0.92
46 AQP 0.540541 0.931507
47 AR6 0.540541 0.931507
48 5FA 0.540541 0.931507
49 APR 0.540541 0.931507
50 VO4 ADP 0.53913 0.945205
51 ADP VO4 0.53913 0.945205
52 AGS 0.535714 0.883117
53 AD9 0.535714 0.906667
54 SAP 0.535714 0.883117
55 WAQ 0.533333 0.896104
56 ABM 0.53271 0.905405
57 45A 0.53271 0.905405
58 00A 0.529412 0.921053
59 DLL 0.529412 0.972222
60 ACQ 0.526316 0.906667
61 ANP 0.526316 0.906667
62 NJP 0.526316 0.959459
63 OAD 0.525 0.932432
64 ADX 0.522523 0.839506
65 8LE 0.521739 0.907895
66 5AL 0.521739 0.945205
67 A1R 0.521008 0.871795
68 9SN 0.520325 0.909091
69 AMP 0.518868 0.930556
70 A 0.518868 0.930556
71 50T 0.517857 0.893333
72 ATF 0.517241 0.894737
73 3OD 0.516393 0.932432
74 1ZZ 0.516393 0.851852
75 SON 0.513514 0.92
76 PRX 0.513274 0.881579
77 SRP 0.512821 0.92
78 8LH 0.512821 0.92
79 6YZ 0.512821 0.906667
80 ADP BMA 0.512397 0.932432
81 9X8 0.512397 0.883117
82 3UK 0.512397 0.958904
83 MYR AMP 0.512195 0.851852
84 NAJ PZO 0.510949 0.909091
85 NMN 0.509434 0.875
86 HQG 0.508475 0.918919
87 A3R 0.508333 0.871795
88 B5V 0.508197 0.945946
89 AMP DBH 0.507937 0.906667
90 A22 0.504202 0.945205
91 ATP A A A 0.504 0.971831
92 B5M 0.504 0.933333
93 FA5 0.504 0.945946
94 ATP A 0.504 0.971831
95 8QN 0.5 0.945205
96 NAX 0.496183 0.886076
97 TYR AMP 0.496063 0.933333
98 PR8 0.495935 0.8625
99 ADQ 0.495868 0.932432
100 PAJ 0.495868 0.873418
101 4AD 0.495868 0.933333
102 AMO 0.495868 0.92
103 APC MG 0.495652 0.931507
104 AP2 0.495495 0.894737
105 A12 0.495495 0.894737
106 AHZ 0.492308 0.851852
107 YAP 0.492063 0.933333
108 FYA 0.491935 0.918919
109 AHX 0.491803 0.884615
110 4UU 0.488372 0.933333
111 5SV 0.487603 0.8375
112 T99 0.487179 0.894737
113 TAT 0.487179 0.894737
114 APC 0.486957 0.894737
115 SRA 0.486239 0.881579
116 NAI 0.484848 0.921053
117 6V0 0.484848 0.909091
118 GTA 0.484615 0.898734
119 LAD 0.483871 0.873418
120 A A 0.483871 0.958333
121 AU1 0.482456 0.906667
122 F2R 0.481752 0.831325
123 TXE 0.481203 0.921053
124 AF3 ADP 3PG 0.481203 0.873418
125 OMR 0.481203 0.841463
126 LAQ 0.480916 0.851852
127 G3A 0.48062 0.909091
128 B5Y 0.480315 0.933333
129 TXA 0.48 0.92
130 BIS 0.48 0.871795
131 NB8 0.48 0.884615
132 ME8 0.48 0.851852
133 PTJ 0.48 0.884615
134 139 0.477941 0.886076
135 LPA AMP 0.477273 0.851852
136 ARG AMP 0.476923 0.841463
137 AR6 AR6 0.476923 0.958333
138 G5P 0.476923 0.909091
139 AFH 0.476923 0.873418
140 25L 0.47619 0.945205
141 NAJ PYZ 0.475524 0.864198
142 25A 0.47541 0.958333
143 9ZA 0.47541 0.896104
144 9ZD 0.47541 0.896104
145 OZV 0.47541 0.931507
146 DZD 0.47482 0.897436
147 TXD 0.473684 0.921053
148 4UV 0.472868 0.933333
149 TYM 0.470149 0.945946
150 ADV 0.470085 0.894737
151 RBY 0.470085 0.894737
152 4TA 0.467626 0.864198
153 48N 0.466165 0.884615
154 XAH 0.465116 0.851852
155 4UW 0.462687 0.897436
156 M24 0.461538 0.886076
157 80F 0.460993 0.853659
158 IOT 0.459854 0.821429
159 T5A 0.456522 0.853659
160 EAD 0.455782 0.886076
161 MAP 0.455285 0.883117
162 GA7 0.454545 0.894737
163 BT5 0.453901 0.821429
164 A4P 0.452555 0.833333
165 UP5 0.451852 0.933333
166 PAP 0.445378 0.917808
167 4TC 0.445255 0.909091
168 AP0 0.445255 0.884615
169 YLP 0.444444 0.831325
170 P1H 0.443709 0.864198
171 AOC 0.442478 0.810811
172 Z5A 0.439189 0.833333
173 LMS 0.4375 0.817073
174 2A5 0.436975 0.857143
175 A G 0.43662 0.921053
176 COD 0.43662 0.802326
177 G A A A 0.43662 0.909091
178 ADJ 0.435714 0.841463
179 YLB 0.434783 0.831325
180 YLC 0.434783 0.851852
181 U A G G 0.433566 0.921053
182 ATR 0.433333 0.90411
183 7MD 0.432836 0.851852
184 8X1 0.432 0.764045
185 G5A 0.429752 0.790698
186 PO4 PO4 A A A A PO4 0.429688 0.943662
187 TAD 0.42963 0.873418
188 5AS 0.42735 0.770115
189 BTX 0.426573 0.831325
190 YLA 0.425532 0.831325
191 DSZ 0.425197 0.790698
192 NCN 0.424779 0.805556
193 UPA 0.42446 0.921053
194 8PZ 0.424242 0.811765
195 VMS 0.424 0.8
196 54H 0.424 0.8
197 9K8 0.423077 0.744444
198 N0B 0.422819 0.853659
199 6AD 0.422764 0.85
200 AYB 0.422535 0.821429
201 7D3 0.422414 0.844156
202 YLY 0.421769 0.821429
203 TSB 0.420635 0.809524
204 ODP 0.41958 0.922078
205 AV2 0.419355 0.855263
206 A5A 0.419355 0.819277
207 FB0 0.419355 0.775281
208 NNR 0.419048 0.739726
209 A A A 0.418605 0.918919
210 U A 0.417808 0.946667
211 649 0.417266 0.775281
212 NMN AMP PO4 0.416667 0.933333
213 H1Q 0.416667 0.917808
214 SSA 0.416 0.790698
215 P5A 0.415385 0.755556
216 LSS 0.414062 0.772727
217 A2R 0.412698 0.918919
218 52H 0.412698 0.790698
219 JB6 0.412214 0.896104
220 5N5 0.411215 0.783784
221 YSA 0.410448 0.811765
222 B1U 0.410448 0.786517
223 53H 0.409449 0.790698
224 5CA 0.409449 0.790698
225 ITT 0.408333 0.878378
226 7D4 0.408333 0.844156
227 NA7 0.407692 0.894737
228 LEU LMS 0.407692 0.784091
229 5CD 0.407407 0.794521
230 0WD 0.406897 0.909091
231 A3P 0.40678 0.930556
232 JSQ 0.406504 0.883117
233 HFD 0.406504 0.883117
234 AVV 0.40625 0.860759
235 RAB 0.40566 0.808219
236 ADN 0.40566 0.808219
237 XYA 0.40566 0.808219
238 FDA 0.405063 0.823529
239 GSU 0.40458 0.790698
240 7MC 0.404255 0.831325
241 NSS 0.403101 0.811765
242 6FA 0.402516 0.853659
243 NVA LMS 0.4 0.784091
244 PPS 0.4 0.817073
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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