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 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: 1CZ; Similar ligands found: 163
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 COS 0.80916 0.944444
9 CAO 0.80916 0.934066
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 BCO 0.788321 0.966292
20 IVC 0.788321 0.977273
21 3HC 0.788321 0.977273
22 1HE 0.788321 0.945055
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 YXS 0.776978 0.896907
32 YXR 0.776978 0.896907
33 SCO 0.776119 0.965909
34 CMX 0.776119 0.965909
35 0T1 0.772727 0.94382
36 COA 0.772727 0.965909
37 IRC 0.771429 0.977273
38 COW 0.771429 0.955556
39 3CP 0.771429 0.966292
40 KFV 0.771429 0.886598
41 BYC 0.771429 0.966292
42 DCA 0.770992 0.922222
43 30N 0.768657 0.905263
44 SCD 0.768116 0.965909
45 FAQ 0.765957 0.966292
46 BCA 0.765957 0.955556
47 2CP 0.764286 0.955556
48 A1S 0.76259 0.944444
49 HXC 0.760563 0.945055
50 ETB 0.757576 0.89011
51 FCX 0.757353 0.934066
52 AMX 0.755556 0.954545
53 CA6 0.753623 0.877551
54 2NE 0.75 0.945055
55 CO8 0.75 0.945055
56 COF 0.746479 0.923913
57 MFK 0.744828 0.945055
58 DCC 0.744828 0.945055
59 ST9 0.744828 0.945055
60 MYA 0.744828 0.945055
61 5F9 0.744828 0.945055
62 UCC 0.744828 0.945055
63 FAM 0.744526 0.923077
64 4CA 0.741259 0.934066
65 MCD 0.741007 0.944444
66 KGP 0.741007 0.896907
67 YZS 0.741007 0.896907
68 HAX 0.73913 0.923077
69 CS8 0.734694 0.934783
70 WCA 0.734694 0.945055
71 J5H 0.731544 0.966292
72 4KX 0.72973 0.934783
73 HDC 0.72973 0.945055
74 MRR 0.724832 0.945055
75 MRS 0.724832 0.945055
76 NMX 0.723404 0.875
77 4CO 0.721088 0.934066
78 0FQ 0.721088 0.944444
79 YNC 0.72 0.955556
80 DAK 0.72 0.934783
81 CAJ 0.71831 0.944444
82 01A 0.716216 0.904255
83 0ET 0.716216 0.923913
84 8Z2 0.715232 0.934783
85 KGJ 0.713287 0.865979
86 LCV 0.708333 0.907216
87 YE1 0.708333 0.933333
88 SO5 0.708333 0.907216
89 NHM 0.706667 0.923913
90 NHW 0.706667 0.923913
91 UOQ 0.706667 0.923913
92 HFQ 0.701987 0.923913
93 CA8 0.69863 0.896907
94 KGA 0.69863 0.876289
95 1HA 0.696774 0.945055
96 S0N 0.691275 0.944444
97 7L1 0.687943 0.955556
98 F8G 0.687898 0.925532
99 NHQ 0.683871 0.955056
100 01K 0.681529 0.944444
101 CCQ 0.68 0.924731
102 COT 0.666667 0.944444
103 UCA 0.664634 0.945055
104 CO7 0.662162 0.966292
105 CA3 0.658385 0.944444
106 93P 0.654545 0.955556
107 CA5 0.648485 0.904255
108 COD 0.640288 0.954545
109 RMW 0.638554 0.945055
110 N9V 0.636364 0.934066
111 93M 0.635294 0.955556
112 HMG 0.615385 0.955056
113 4BN 0.6 0.905263
114 5TW 0.6 0.905263
115 BUA COA 0.597403 0.933333
116 OXT 0.588889 0.905263
117 JBT 0.583784 0.90625
118 6NA COA 0.578616 0.913043
119 COA FLC 0.577181 0.932584
120 BSJ 0.569061 0.934783
121 X90 COA 0.567901 0.913043
122 EO3 COA 0.567901 0.913043
123 DKA COA 0.567901 0.913043
124 PLM COA 0.567901 0.913043
125 MYR COA 0.567901 0.913043
126 DAO COA 0.567901 0.913043
127 DCR COA 0.567901 0.913043
128 ASP ASP ASP ILE NH2 CMC 0.534091 0.923077
129 PAP 0.51938 0.784091
130 RFC 0.491329 0.945055
131 SFC 0.491329 0.945055
132 PPS 0.485075 0.747368
133 ACE SER ASP ALY THR NH2 COA 0.476684 0.923077
134 MET VAL ASN ALA CMC 0.473958 0.902174
135 A3P 0.472868 0.772727
136 0WD 0.470968 0.763441
137 5AD NJS 0.445652 0.924731
138 ACE MET LEU GLY PRO NH2 COA 0.443902 0.902174
139 PTJ 0.431507 0.863636
140 UBG 0.426966 0.817204
141 3OD 0.421769 0.818182
142 AGS 0.42029 0.820225
143 A22 0.41958 0.786517
144 OAD 0.417808 0.818182
145 9X8 0.417808 0.840909
146 3AM 0.415385 0.761364
147 PAJ 0.413793 0.875
148 A2D 0.413534 0.775281
149 HQG 0.412587 0.806818
150 A2R 0.412587 0.806818
151 PUA 0.412121 0.793478
152 8LE 0.411348 0.840909
153 ATR 0.410072 0.772727
154 9BG 0.409938 0.763441
155 NA7 0.408163 0.829545
156 ADP 0.404412 0.795455
157 48N 0.403846 0.802198
158 APR 0.402878 0.795455
159 2A5 0.402878 0.818182
160 AR6 0.402878 0.795455
161 JNT 0.401361 0.818182
162 NJP 0.401235 0.78022
163 8LQ 0.4 0.829545
Similar Ligands (3D)
Ligand no: 1; Ligand: 1CZ; Similar ligands found: 0
No: Ligand Similarity coefficient
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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