Receptor
PDB id Resolution Class Description Source Keywords
2WYA 1.7 Å EC: 2.3.3.10 CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL 3-HYDROXY-3- METHYLGLUTARYL-COENZYME A SYNTHASE 2 (HMGCS2) HOMO SAPIENS STEROID BIOSYNTHESIS CHOLESTEROL BIOSYNTHESIS MITOCHONDRIA MITOCHONDRION PHOSPHOPROTEIN MELAVONATE PATHWAY STEROL BIOSYNTHESIS THIOLASE ACETYLATION TRANSFERASE LIPID SYNTHESIS TRANSIT PEPTIDE DISEASE MUTATION
Ref.: CRYSTAL STRUCTURES OF HUMAN HMG-COA SYNTHASE ISOFORMS PROVIDE INSIGHTS INTO INHERITED KETOGENESIS DISORDERS AND INHIBITOR DESIGN. J.MOL.BIOL. V. 398 497 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1510;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
HMG A:1509;
B:1509;
C:1509;
D:1509;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
906.62 C27 H39 N7 O20 P3 S C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WYA 1.7 Å EC: 2.3.3.10 CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL 3-HYDROXY-3- METHYLGLUTARYL-COENZYME A SYNTHASE 2 (HMGCS2) HOMO SAPIENS STEROID BIOSYNTHESIS CHOLESTEROL BIOSYNTHESIS MITOCHONDRIA MITOCHONDRION PHOSPHOPROTEIN MELAVONATE PATHWAY STEROL BIOSYNTHESIS THIOLASE ACETYLATION TRANSFERASE LIPID SYNTHESIS TRANSIT PEPTIDE DISEASE MUTATION
Ref.: CRYSTAL STRUCTURES OF HUMAN HMG-COA SYNTHASE ISOFORMS PROVIDE INSIGHTS INTO INHERITED KETOGENESIS DISORDERS AND INHIBITOR DESIGN. J.MOL.BIOL. V. 398 497 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2WYA - 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 4 families.
1 2P8U - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2WYA - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1XPM - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
2 1XPL - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
3 5HWP - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 5HWQ - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
5 5HWO - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
6 5HWR - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 2WYA - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HMG; Similar ligands found: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 HMG 1 1
2 PLM COA 0.788732 0.955056
3 COA PLM 0.788732 0.955056
4 ASP ASP ASP ILE CMC NH2 0.698113 0.965909
5 CCQ 0.68 0.923913
6 1VU 0.653061 0.933333
7 3HC 0.644295 0.954545
8 CAA 0.64 0.954545
9 3KK 0.639456 0.94382
10 ACE SER ASP ALY THR NH2 COA 0.637931 0.965909
11 BCO 0.633333 0.94382
12 MLC 0.633333 0.965909
13 IVC 0.633333 0.954545
14 1HE 0.633333 0.923077
15 ACO 0.62585 0.933333
16 SCA 0.625 0.965909
17 OXK 0.624161 0.965909
18 HGG 0.620915 0.965909
19 FAQ 0.616883 0.94382
20 2MC 0.615894 0.903226
21 1CZ 0.615385 0.955056
22 MC4 0.614379 0.913979
23 HXC 0.612903 0.923077
24 GRA 0.612903 0.965909
25 CAO 0.612245 0.912088
26 COS 0.612245 0.922222
27 CO6 0.609272 0.94382
28 TGC 0.608974 0.955056
29 COO 0.607843 0.94382
30 FYN 0.606667 0.943182
31 CO8 0.605096 0.923077
32 COK 0.602649 0.922222
33 30N 0.601351 0.864583
34 MYA 0.601266 0.923077
35 MFK 0.601266 0.923077
36 5F9 0.601266 0.923077
37 ST9 0.601266 0.923077
38 UCC 0.601266 0.923077
39 DCC 0.601266 0.923077
40 1GZ 0.6 0.933333
41 MCA 0.597403 0.955056
42 CS8 0.59375 0.913043
43 SOP 0.592105 0.922222
44 HDC 0.590062 0.923077
45 IRC 0.589744 0.954545
46 BYC 0.589744 0.94382
47 2KQ 0.589744 0.944444
48 COW 0.589744 0.933333
49 CMC 0.588235 0.94382
50 BCA 0.585987 0.933333
51 2CP 0.583333 0.933333
52 YNC 0.582822 0.933333
53 FAM 0.582781 0.901099
54 0T1 0.581081 0.921348
55 COA 0.581081 0.943182
56 A1S 0.580645 0.922222
57 COF 0.579618 0.902174
58 DCA 0.578231 0.9
59 4CA 0.575949 0.912088
60 2NE 0.575 0.923077
61 CIC 0.575 0.94382
62 1CV 0.574074 0.965909
63 3CP 0.56962 0.94382
64 AMX 0.569536 0.931818
65 NMX 0.567742 0.873684
66 ETB 0.567568 0.868132
67 MRR 0.567073 0.923077
68 MRS 0.567073 0.923077
69 SCO 0.565789 0.943182
70 CMX 0.565789 0.943182
71 WCA 0.564417 0.923077
72 SCD 0.564103 0.943182
73 DAK 0.563636 0.913043
74 FCX 0.562092 0.912088
75 4KX 0.560976 0.913043
76 8Z2 0.560241 0.913043
77 HAX 0.558442 0.901099
78 CAJ 0.55414 0.922222
79 01K 0.552941 0.922222
80 0FQ 0.552147 0.922222
81 4CO 0.552147 0.912088
82 NHM 0.551515 0.902174
83 UOQ 0.551515 0.902174
84 NHW 0.551515 0.902174
85 MCD 0.551282 0.922222
86 CA6 0.551282 0.838384
87 0ET 0.548781 0.902174
88 01A 0.548781 0.882979
89 NHQ 0.544379 0.932584
90 F8G 0.540698 0.904255
91 HFQ 0.538922 0.902174
92 1HA 0.538012 0.923077
93 YE1 0.5375 0.911111
94 7L1 0.535484 0.933333
95 UCA 0.533708 0.923077
96 CA8 0.530864 0.857143
97 COD 0.530201 0.954023
98 CO7 0.52795 0.94382
99 COT 0.522988 0.922222
100 S0N 0.518072 0.922222
101 CA3 0.508475 0.922222
102 CA5 0.502762 0.882979
103 93M 0.502703 0.933333
104 93P 0.5 0.933333
105 4BN 0.476923 0.884211
106 5TW 0.476923 0.884211
107 OXT 0.474227 0.904255
108 JBT 0.465 0.885417
109 ATP A A A 0.452055 0.781609
110 BSJ 0.441624 0.913043
111 A A A 0.427586 0.825581
112 UOC COA 0.423313 0.733333
113 PAP 0.42029 0.761364
114 ADP BMA 0.408163 0.816092
115 A3P 0.407407 0.75
116 AHZ 0.406452 0.813187
117 191 0.405714 0.857143
118 ADP PO3 0.4 0.790698
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WYA; Ligand: HMG; 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: 2wya.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WYA; Ligand: HMG; 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: 2wya.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2WYA; Ligand: HMG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2wya.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2WYA; Ligand: HMG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2wya.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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