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: 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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