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Receptor
PDB id Resolution Class Description Source Keywords
4I56 1.5 Å EC: 1.1.1.88 HMG-COA REDUCTASE FROM PSEUDOMONAS MEVALONII COMPLEXED WITH 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 A:503;
B:1002;
A:504;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 B:1001;
A:502;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
1CZ A:501;
Valid;
none;
submit data
927.725 C27 H44 N7 O19 P3 S2 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 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: 1CZ; Similar ligands found: 136
No: Ligand ECFP6 Tc MDL keys Tc
1 1CZ 1 1
2 3KK 0.825758 0.966292
3 ACO 0.824427 0.955556
4 OXK 0.819549 0.988636
5 MLC 0.814815 0.988636
6 CO6 0.813433 0.966292
7 2KQ 0.810219 0.966667
8 CAO 0.80916 0.934066
9 COS 0.80916 0.944444
10 1CV 0.808511 0.988636
11 SCA 0.80292 0.988636
12 1VU 0.8 0.955556
13 CMC 0.8 0.966292
14 HGG 0.797101 0.988636
15 MCA 0.79562 0.977528
16 2MC 0.794118 0.924731
17 TGC 0.792857 0.977528
18 COK 0.792593 0.944444
19 IVC 0.788321 0.977273
20 3HC 0.788321 0.977273
21 1HE 0.788321 0.945055
22 BCO 0.788321 0.966292
23 CIC 0.787234 0.966292
24 GRA 0.785714 0.988636
25 FYN 0.785185 0.965909
26 1GZ 0.784173 0.955556
27 CAA 0.782609 0.977273
28 COO 0.782609 0.966292
29 SOP 0.779412 0.944444
30 MC4 0.776978 0.914894
31 CMX 0.776119 0.965909
32 SCO 0.776119 0.965909
33 COA 0.772727 0.965909
34 0T1 0.772727 0.94382
35 3CP 0.771429 0.966292
36 COW 0.771429 0.955556
37 BYC 0.771429 0.966292
38 IRC 0.771429 0.977273
39 DCA 0.770992 0.922222
40 30N 0.768657 0.905263
41 SCD 0.768116 0.965909
42 BCA 0.765957 0.955556
43 FAQ 0.765957 0.966292
44 2CP 0.764286 0.955556
45 A1S 0.76259 0.944444
46 HXC 0.760563 0.945055
47 ETB 0.757576 0.89011
48 FCX 0.757353 0.934066
49 AMX 0.755556 0.954545
50 CA6 0.753623 0.877551
51 CO8 0.75 0.945055
52 2NE 0.75 0.945055
53 COF 0.746479 0.923913
54 5F9 0.744828 0.945055
55 MFK 0.744828 0.945055
56 UCC 0.744828 0.945055
57 DCC 0.744828 0.945055
58 MYA 0.744828 0.945055
59 ST9 0.744828 0.945055
60 FAM 0.744526 0.923077
61 4CA 0.741259 0.934066
62 MCD 0.741007 0.944444
63 HAX 0.73913 0.923077
64 CS8 0.734694 0.934783
65 WCA 0.734694 0.945055
66 HDC 0.72973 0.945055
67 4KX 0.72973 0.934783
68 MRR 0.724832 0.945055
69 MRS 0.724832 0.945055
70 NMX 0.723404 0.875
71 4CO 0.721088 0.934066
72 0FQ 0.721088 0.944444
73 DAK 0.72 0.934783
74 YNC 0.72 0.955556
75 CAJ 0.71831 0.944444
76 01A 0.716216 0.904255
77 0ET 0.716216 0.923913
78 8Z2 0.715232 0.934783
79 YE1 0.708333 0.933333
80 NHM 0.706667 0.923913
81 UOQ 0.706667 0.923913
82 NHW 0.706667 0.923913
83 HFQ 0.701987 0.923913
84 CA8 0.69863 0.896907
85 1HA 0.696774 0.945055
86 S0N 0.691275 0.944444
87 7L1 0.687943 0.955556
88 F8G 0.687898 0.925532
89 NHQ 0.683871 0.955056
90 01K 0.681529 0.944444
91 CCQ 0.68 0.924731
92 COT 0.666667 0.944444
93 UCA 0.664634 0.945055
94 CO7 0.662162 0.966292
95 CA3 0.658385 0.944444
96 93P 0.654545 0.955556
97 CA5 0.648485 0.904255
98 COD 0.640288 0.954545
99 93M 0.635294 0.955556
100 HMG 0.615385 0.955056
101 4BN 0.6 0.905263
102 5TW 0.6 0.905263
103 OXT 0.588889 0.905263
104 JBT 0.583784 0.90625
105 BSJ 0.569061 0.934783
106 PLM COA 0.567901 0.913043
107 COA PLM 0.567901 0.913043
108 ASP ASP ASP ILE CMC NH2 0.534091 0.923077
109 PAP 0.51938 0.784091
110 RFC 0.491329 0.945055
111 SFC 0.491329 0.945055
112 191 0.490909 0.858586
113 PPS 0.485075 0.747368
114 ACE SER ASP ALY THR NH2 COA 0.476684 0.923077
115 A3P 0.472868 0.772727
116 0WD 0.470968 0.763441
117 PTJ 0.431507 0.863636
118 3OD 0.421769 0.818182
119 SAP 0.42029 0.820225
120 AGS 0.42029 0.820225
121 A22 0.41958 0.786517
122 9X8 0.417808 0.840909
123 OAD 0.417808 0.818182
124 3AM 0.415385 0.761364
125 PAJ 0.413793 0.875
126 A2D 0.413534 0.775281
127 A2R 0.412587 0.806818
128 PUA 0.412121 0.793478
129 ATR 0.410072 0.772727
130 NA7 0.408163 0.829545
131 ADP 0.404412 0.795455
132 48N 0.403846 0.802198
133 2A5 0.402878 0.818182
134 APR 0.402878 0.795455
135 AR6 0.402878 0.795455
136 NJP 0.401235 0.78022
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: 123
This union binding pocket(no: 1) in the query (biounit: 4i4b.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 3OGN 3OG None
3 4RW3 PLM 1.3245
4 4RW3 TDA 1.3245
5 3E70 GDP 1.52439
6 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 1.86916
7 1HK8 DGT 1.86916
8 1GPJ CIT 1.9802
9 2RH1 CLR 2.1028
10 6BR9 6OU 2.22841
11 1VHT BA3 2.29358
12 3SDV 911 2.33645
13 4HE2 AMP 2.36686
14 5IUY BOG 2.57009
15 1DKF OLA 2.57511
16 3I9U DTU 2.6616
17 4NAE 1GP 2.66667
18 4UMJ BFQ 2.7027
19 2HZL PYR 2.73973
20 6BR8 6OU 2.77778
21 6BR8 PGV 2.77778
22 3KU0 ADE 2.78884
23 1NF8 BOG 2.89855
24 2BCG GER 2.91262
25 2F6U CIT 2.99145
26 5AZC PGT 3
27 3FAL REA 3.00752
28 5HCN DAO 3.06513
29 6CI9 F3V 3.0888
30 5UC4 83S 3.18182
31 3EHH ADP 3.21101
32 3KC1 2T6 3.2641
33 3NB0 G6P 3.27103
34 3W54 RNB 3.34347
35 2CB8 MYA 3.44828
36 4ONT SIA GAL BGC 3.47003
37 2HHP FLC 3.50467
38 5LX9 OLB 3.58306
39 5V4R MGT 3.7037
40 4D1J DGJ 3.73832
41 2BHW NEX 3.87931
42 4O4Z N2O 3.8961
43 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 3.91304
44 5E70 RCD 3.97196
45 2O1V ADP 3.97196
46 4ZBR NPS 3.97196
47 2H5Z CTO 4.09836
48 1NU4 MLA 4.12371
49 1XX6 ADP 4.18848
50 1TIQ COA 4.44444
51 4C2W ANP 4.6595
52 1TV5 N8E 4.6729
53 3L24 GOA 4.6729
54 1RL4 BL5 4.78723
55 6AP8 BNY 4.83271
56 1DTL BEP 4.96894
57 3KPE TM3 5.12821
58 5XQL C2E 5.15464
59 3KP6 SAL 5.29801
60 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 5.32787
61 4URN NOV 5.33333
62 3T3Z 9PL 5.37383
63 5W0E 9U4 5.40541
64 4V3I ASP LEU THR ARG PRO 5.44747
65 3FZG SAM 5.5
66 1FX8 BOG 5.69395
67 5C1M OLC 5.74324
68 5EY0 GTP 5.83942
69 3W5N RAM 5.84112
70 5X3R 7Y3 5.85366
71 5V3Y 5V8 5.94406
72 5XXH E0D 6.01504
73 5C9J DAO 6.04982
74 3TDC 0EU 6.30841
75 1J78 OLA 6.30841
76 2HT6 GDP 6.32184
77 4G86 BNT 6.33803
78 4DE3 DN8 6.46388
79 4DE2 DN3 6.46388
80 5TVI MYR 6.52174
81 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 6.69456
82 2CNT COA 6.875
83 2WOR 2AN 7
84 1M2Z BOG 7.00389
85 1XZ3 ICF 7.47126
86 1ZED PNP 7.47664
87 1YC4 43P 7.57576
88 3QDY A2G GAL 7.69231
89 3QDT A2G GAL 7.69231
90 3QDX A2G GAL 7.69231
91 3B6C SDN 7.69231
92 5OCA 9QZ 7.98319
93 5UGW GSH 8
94 6CB2 OLC 8.53242
95 4V2O CLQ 8.53659
96 4XJ6 GH3 8.59951
97 5CXI 5TW 8.86699
98 4F4S EFO 9.21053
99 5OES 3GC 9.57944
100 1XVB 3BR 9.76864
101 4MGA 27L 9.80392
102 5W7B MYR 9.92908
103 4TV1 36M 9.96016
104 2Y69 CHD 10
105 4V1T ADP 10.0467
106 4V1F BQ1 10.4651
107 1X0P FAD 10.4895
108 5O5Y GLC 10.5603
109 6GMN F4E 11.7284
110 1LK7 DER 11.7904
111 4XB4 45D 12.5
112 4EKQ NPO 12.8342
113 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 12.9252
114 1T0S BML 13.9535
115 5E95 GDP 14.2857
116 4OGQ 7PH 16.2162
117 4OGQ UMQ 16.2162
118 4WGF HX2 16.5854
119 2VWA PTY 17.8218
120 5TDC NMM ILE PHE SER 19.7368
121 6BOC EU7 22.2222
122 6BOC RIM 22.2222
123 2Q6B HR2 32.7103
Pocket No.: 2; Query (leader) PDB : 4I4B; Ligand: NAD; Similar sites found with APoc: 165
This union binding pocket(no: 2) in the query (biounit: 4i4b.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 4QM7 GTP None
3 3OGN 3OG None
4 5DXI TRE 1.3245
5 3E70 GDP 1.52439
6 3JQQ A2P 1.58228
7 2Y65 ADP 1.64384
8 4YDS ATP 1.75439
9 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 1.86916
10 1HK8 DGT 1.86916
11 2PTZ PAH 1.86916
12 1G6H ADP 1.94553
13 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 1.96721
14 1GPJ CIT 1.9802
15 3PXP MYR 2.05479
16 4WZ6 ATP 2.06897
17 2RH1 CLR 2.1028
18 5IRN ADP 2.1028
19 1G8S MET 2.17391
20 6D28 NEC 2.1978
21 1DDU DDU 2.26415
22 6H8S FSZ 2.32558
23 1R6B ADP 2.33645
24 1BG2 ADP 2.46154
25 3QF7 ANP 2.46575
26 1JI0 ATP 2.5
27 5E5U MLI 2.51256
28 3QDK QDK 2.57009
29 5IUY BOG 2.57009
30 3NHB ADP 2.61438
31 1SO2 666 2.61905
32 2PZE ATP 2.62009
33 5Z69 AGS 2.68817
34 6F5W KG1 2.71003
35 3ZUY TCH 2.78638
36 4AG5 ADP 2.80612
37 3C8F MT2 2.85714
38 4U00 ADP 2.86885
39 1NF8 BOG 2.89855
40 2BCG GER 2.91262
41 2BCG GDP 2.91262
42 4F06 PHB 2.96496
43 4LC1 GDP 2.96736
44 3P2H NOO 2.98507
45 4N2R AHR 2.99401
46 3FAL REA 3.00752
47 4F97 GDP 3.03738
48 1W5T ADP 3.15534
49 5UC4 83S 3.18182
50 3NB0 G6P 3.27103
51 1MID LAP 3.2967
52 5URY PAM 3.42466
53 2CB8 MYA 3.44828
54 2HFK E4H 3.44828
55 1JJ7 ADP 3.46154
56 5YSQ INS 3.4965
57 2HHP FLC 3.50467
58 4QO5 NAG 3.50467
59 2Z9V PXM 3.57143
60 5UMY TNN 3.57143
61 5LX9 OLB 3.58306
62 3ZS7 ATP 3.66667
63 5EDE 5M6 3.80952
64 2BHW NEX 3.87931
65 2OG2 MLI 3.89972
66 5FII PHE 3.92157
67 5YV5 ADP 3.97196
68 1YQT ADP 3.97196
69 2O1V ADP 3.97196
70 1NU4 MLA 4.12371
71 4YMU ATP 4.16667
72 5ZXD ATP 4.20561
73 3Q72 GNP 4.21687
74 2VVG ADP 4.28571
75 1TIQ COA 4.44444
76 2DTJ THR 4.49438
77 4O48 ASP 4.51807
78 5Z20 OXM 4.63768
79 1TV5 N8E 4.6729
80 2AL2 PEP 4.6729
81 2AL2 2PG 4.6729
82 2JHP GUN 4.6729
83 3K5X P8D 4.75
84 3LRE ADP 4.78873
85 2Q0L NAP 4.82315
86 6AP8 BNY 4.83271
87 5ZBL AMP 4.92611
88 1DTL BEP 4.96894
89 3KPE TM3 5.12821
90 4AF5 CIT 5.26316
91 1NQ7 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 5.32787
92 1GOJ ADP 5.35211
93 1N8V BDD 5.35714
94 4JGX PLM 5.42636
95 2KIN ADP 5.46218
96 3EHG ATP 5.46875
97 1FX8 BOG 5.69395
98 1T5C ADP 5.73066
99 3B5J 12D 5.76132
100 3KTA AP5 5.78035
101 3W5N RAM 5.84112
102 5X3R 7Y3 5.85366
103 5C9J DAO 6.04982
104 5H67 ATP 6.25
105 1R0X ATP 6.29371
106 1KGI T4A 6.29921
107 3TDC 0EU 6.30841
108 2CBZ ATP 6.32911
109 4G86 BNT 6.33803
110 4DE3 DN8 6.46388
111 4DE2 DN3 6.46388
112 1B0U ATP 6.48855
113 5TVI MYR 6.52174
114 4O08 PO6 6.54206
115 2AWN ADP 6.56168
116 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 6.69456
117 3VPD BUA 6.76157
118 2CNT COA 6.875
119 4C5N ACP 6.88406
120 5JNW 6LJ 6.91824
121 2WOR 2AN 7
122 1M2Z BOG 7.00389
123 4MA6 28E 7.00637
124 2D2F ADP 7.2
125 5GLN XYP XYP XYP 7.26744
126 5ENZ UDP 7.27273
127 1XZ3 ICF 7.47126
128 1ZED PNP 7.47664
129 1YC4 43P 7.57576
130 3NJQ NJQ 7.77202
131 4V03 ADP 7.7821
132 3NIP 16D 7.97546
133 3HY2 ATP 8.18182
134 4PPF FLC 8.28571
135 6CB2 OLC 8.53242
136 1YYE 196 8.58209
137 1H0A I3P 8.86076
138 4F4S EFO 9.21053
139 4QM9 CYS 9.24856
140 1U3R 338 9.54357
141 5H1W LER 9.65517
142 5W7B MYR 9.92908
143 4TV1 36M 9.96016
144 4YSX EPH 10.1064
145 4FE2 ASP 10.1961
146 2ACV UDP 10.514
147 3M3E GAL A2G NPO 10.559
148 1APZ ASP 10.6383
149 4HIA FMN 10.7955
150 1WW5 SGA BGC 11.25
151 3AI3 SOE 11.7871
152 2J5V PCA 11.9891
153 6CS9 PIO 12.1951
154 4PU6 ASP 12.2137
155 1OXV ANP 12.4646
156 4XB4 45D 12.5
157 3HST MLR 12.766
158 4EKQ NPO 12.8342
159 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 12.9252
160 5KOH HCA 13.0841
161 3HCH RSM 13.6986
162 2W58 ADP 13.8614
163 4OGQ 7PH 16.2162
164 2VWA PTY 17.8218
165 2Q6B HR2 32.7103
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