Receptor
PDB id Resolution Class Description Source Keywords
5WPK 2.3 Å EC: 1.1.1.34 STRUCTURE OF THE CLASS II 3-HYDROXY-3-METHYLGLUTARYL-COA RED FROM STREPTOCOCCUS PNEUMONIAE BOUND TO HMG-COA AND IN A PARC LOSED CONFORMATION STREPTOCOCCUS PNEUMONIAE 3-HYDROXY-3-METHYLGLUTARYL-COA REDUCTASE HMG-COA CONFORMATCHANGE OXIDOREDUCTASE
Ref.: STRUCTURAL FEATURES AND DOMAIN MOVEMENTS CONTROLLIN SUBSTRATE BINDING AND COFACTOR SPECIFICITY IN CLASS HMG-COA REDUCTASE. BIOCHEMISTRY V. 57 654 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HMG B:502;
A:500;
Valid;
Valid;
none;
none;
submit data
906.62 C27 H39 N7 O20 P3 S C[C@]...
PE4 B:505;
B:501;
Invalid;
Invalid;
none;
none;
submit data
354.436 C16 H34 O8 CCOCC...
GOL A:501;
B:504;
B:503;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5WPJ 2 Å EC: 1.1.1.34 STRUCTURE OF THE CLASS II 3-HYDROXY-3-METHYLGLUTARYL-COA RED FROM STREPTOCOCCUS PNEUMONIAE BOUND TO NADPH IN OPEN CONFOR STREPTOCOCCUS PNEUMONIAE 3-HYDROXY-3-METHYLGLUTARYL-COA REDUCTASE HMG-COA CONFORMATCHANGE OXIDOREDUCTASE
Ref.: STRUCTURAL FEATURES AND DOMAIN MOVEMENTS CONTROLLIN SUBSTRATE BINDING AND COFACTOR SPECIFICITY IN CLASS HMG-COA REDUCTASE. BIOCHEMISTRY V. 57 654 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5WPJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 5WPK - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5WPJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 5WPK - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
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: HMG; Similar ligands found: 141
No: Ligand ECFP6 Tc MDL keys Tc
1 HMG 1 1
2 BUA COA 0.835821 0.977012
3 6NA COA 0.805755 0.955056
4 DAO COA 0.788732 0.955056
5 MYR COA 0.788732 0.955056
6 PLM COA 0.788732 0.955056
7 DKA COA 0.788732 0.955056
8 DCR COA 0.788732 0.955056
9 X90 COA 0.788732 0.955056
10 EO3 COA 0.788732 0.955056
11 COA FLC 0.780303 0.976744
12 ASP ASP ASP ILE NH2 CMC 0.698113 0.965909
13 CCQ 0.68 0.923913
14 1VU 0.653061 0.933333
15 3HC 0.644295 0.954545
16 CAA 0.64 0.954545
17 3KK 0.639456 0.94382
18 ACE SER ASP ALY THR NH2 COA 0.637931 0.965909
19 MET VAL ASN ALA CMC 0.635838 0.94382
20 BCO 0.633333 0.94382
21 IVC 0.633333 0.954545
22 MLC 0.633333 0.965909
23 1HE 0.633333 0.923077
24 ACO 0.62585 0.933333
25 SCA 0.625 0.965909
26 OXK 0.624161 0.965909
27 HGG 0.620915 0.965909
28 FAQ 0.616883 0.94382
29 2MC 0.615894 0.903226
30 1CZ 0.615385 0.955056
31 MC4 0.614379 0.913979
32 HXC 0.612903 0.923077
33 GRA 0.612903 0.965909
34 COS 0.612245 0.922222
35 CAO 0.612245 0.912088
36 5AD NJS 0.612121 0.945055
37 KFV 0.61039 0.885417
38 CO6 0.609272 0.94382
39 TGC 0.608974 0.955056
40 COO 0.607843 0.94382
41 FYN 0.606667 0.943182
42 CO8 0.605096 0.923077
43 YXR 0.603896 0.857143
44 YXS 0.603896 0.857143
45 COK 0.602649 0.922222
46 30N 0.601351 0.864583
47 ST9 0.601266 0.923077
48 MFK 0.601266 0.923077
49 DCC 0.601266 0.923077
50 5F9 0.601266 0.923077
51 UCC 0.601266 0.923077
52 MYA 0.601266 0.923077
53 1GZ 0.6 0.933333
54 MCA 0.597403 0.955056
55 CS8 0.59375 0.913043
56 SOP 0.592105 0.922222
57 ACE MET LEU GLY PRO NH2 COA 0.591398 0.94382
58 HDC 0.590062 0.923077
59 IRC 0.589744 0.954545
60 COW 0.589744 0.933333
61 2KQ 0.589744 0.944444
62 BYC 0.589744 0.94382
63 CMC 0.588235 0.94382
64 BCA 0.585987 0.933333
65 2CP 0.583333 0.933333
66 YNC 0.582822 0.933333
67 FAM 0.582781 0.901099
68 COA 0.581081 0.943182
69 0T1 0.581081 0.921348
70 A1S 0.580645 0.922222
71 COF 0.579618 0.902174
72 DCA 0.578231 0.9
73 4CA 0.575949 0.912088
74 CIC 0.575 0.94382
75 2NE 0.575 0.923077
76 1CV 0.574074 0.965909
77 3CP 0.56962 0.94382
78 AMX 0.569536 0.931818
79 NMX 0.567742 0.873684
80 ETB 0.567568 0.868132
81 MRR 0.567073 0.923077
82 MRS 0.567073 0.923077
83 SCO 0.565789 0.943182
84 CMX 0.565789 0.943182
85 WCA 0.564417 0.923077
86 SCD 0.564103 0.943182
87 DAK 0.563636 0.913043
88 FCX 0.562092 0.912088
89 KGP 0.56129 0.857143
90 YZS 0.56129 0.857143
91 4KX 0.560976 0.913043
92 8Z2 0.560241 0.913043
93 HAX 0.558442 0.901099
94 J5H 0.554217 0.94382
95 CAJ 0.55414 0.922222
96 01K 0.552941 0.922222
97 0FQ 0.552147 0.922222
98 4CO 0.552147 0.912088
99 UOQ 0.551515 0.902174
100 NHM 0.551515 0.902174
101 NHW 0.551515 0.902174
102 CA6 0.551282 0.838384
103 MCD 0.551282 0.922222
104 KGJ 0.550633 0.864583
105 01A 0.548781 0.882979
106 0ET 0.548781 0.902174
107 SO5 0.54717 0.867347
108 LCV 0.54717 0.867347
109 NHQ 0.544379 0.932584
110 F8G 0.540698 0.904255
111 KGA 0.540373 0.875
112 HFQ 0.538922 0.902174
113 1HA 0.538012 0.923077
114 YE1 0.5375 0.911111
115 7L1 0.535484 0.933333
116 UCA 0.533708 0.923077
117 CA8 0.530864 0.857143
118 COD 0.530201 0.954023
119 RMW 0.52809 0.944444
120 CO7 0.52795 0.94382
121 COT 0.522988 0.922222
122 S0N 0.518072 0.922222
123 CA3 0.508475 0.922222
124 CA5 0.502762 0.882979
125 93M 0.502703 0.933333
126 93P 0.5 0.933333
127 4BN 0.476923 0.884211
128 5TW 0.476923 0.884211
129 OXT 0.474227 0.904255
130 N9V 0.473684 0.912088
131 JBT 0.465 0.885417
132 ATP A 0.452055 0.781609
133 ATP A A A 0.452055 0.781609
134 BSJ 0.441624 0.913043
135 UOC COA 0.423313 0.733333
136 PAP 0.42029 0.761364
137 ADP BMA 0.408163 0.816092
138 A3P 0.407407 0.75
139 AHZ 0.406452 0.813187
140 ATP MG 0.4 0.790698
141 ADP PO3 0.4 0.790698
Similar Ligands (3D)
Ligand no: 1; Ligand: HMG; 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 : 5WPJ; Ligand: NDP; 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: 5wpj.bio1) has 56 residues
No: Leader PDB Ligand Sequence Similarity
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