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: 116
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 COA MYR 0.788732 0.955056
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 IVC 0.633333 0.954545
11 1HE 0.633333 0.923077
12 MLC 0.633333 0.965909
13 BCO 0.633333 0.94382
14 ACE SER ASP ALY THR NH2 COA 0.629214 0.965909
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 COS 0.612245 0.922222
26 CAO 0.612245 0.912088
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 5F9 0.601266 0.923077
35 MFK 0.601266 0.923077
36 MYA 0.601266 0.923077
37 DCC 0.601266 0.923077
38 UCC 0.601266 0.923077
39 ST9 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 BYC 0.589744 0.94382
46 COW 0.589744 0.933333
47 2KQ 0.589744 0.944444
48 IRC 0.589744 0.954545
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 COA 0.581081 0.943182
55 0T1 0.581081 0.921348
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 CMX 0.565789 0.943182
70 SCO 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 CA6 0.551282 0.838384
86 MCD 0.551282 0.922222
87 0ET 0.548781 0.902174
88 01A 0.548781 0.882979
89 NHQ 0.544379 0.932584
90 HFQ 0.538922 0.902174
91 1HA 0.538012 0.923077
92 YE1 0.5375 0.911111
93 UCA 0.533708 0.923077
94 CA8 0.530864 0.857143
95 COD 0.530201 0.954023
96 CO7 0.52795 0.94382
97 COT 0.522988 0.922222
98 S0N 0.518072 0.922222
99 CA3 0.508475 0.922222
100 CA5 0.502762 0.882979
101 93M 0.502703 0.933333
102 93P 0.5 0.933333
103 4BN 0.476923 0.884211
104 5TW 0.476923 0.884211
105 OXT 0.474227 0.904255
106 JBT 0.465 0.885417
107 ATP A A A 0.452055 0.781609
108 BSJ 0.441624 0.913043
109 A A A 0.427586 0.825581
110 UOC COA 0.423313 0.733333
111 PAP 0.42029 0.761364
112 ADP BMA 0.408163 0.816092
113 A3P 0.407407 0.75
114 AHZ 0.406452 0.813187
115 191 0.405714 0.857143
116 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: 50
This union binding pocket(no: 1) in the query (biounit: 2wya.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1P0Z FLC 0.01256 0.42641 None
2 4RJD TFP 0.02984 0.41193 None
3 4WOV 3SM 0.03071 0.40349 1.57729
4 1TV5 A26 0.01233 0.42375 1.58014
5 2QS8 MET 0.02842 0.40902 1.67464
6 3HP9 CF1 0.0266 0.41829 1.95652
7 4BG4 ARG 0.04182 0.40218 1.96629
8 5FPN KYD 0.03714 0.42218 2.17391
9 1VR0 3SL 0.03091 0.40709 2.42915
10 4H69 10Y 0.02307 0.40273 2.57732
11 4LS7 1X9 0.009535 0.41774 2.58216
12 4PBG BGP 0.04148 0.40035 2.6087
13 4RW3 TDA 0.02396 0.42233 2.64901
14 3HYW DCQ 0.02598 0.41107 3.02326
15 4V3I ASP LEU THR ARG PRO 0.04538 0.40504 3.11284
16 1KAR HSM 0.02811 0.4016 3.22581
17 4K91 SIN 0.02671 0.4118 3.46821
18 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 0.0384 0.40292 3.47826
19 2GVV DI9 0.04661 0.40143 3.50318
20 5NE2 DGL 0.0157 0.42211 3.59712
21 4H6B 10X 0.02336 0.41349 4.10256
22 2FCU AKG 0.02892 0.41377 4.15335
23 1BRW URA 0.04503 0.40342 4.15704
24 4MTI 2DX 0.03482 0.40831 4.34783
25 3H78 BE2 0.000002018 0.52799 4.45682
26 2VFT SOR 0.03057 0.4036 4.50237
27 3KYQ DPV 0.0139 0.42976 4.52261
28 2VVM PRO 0.01409 0.41973 4.56522
29 4XCP PLM 0.02336 0.4174 4.70588
30 2P9H IPT 0.02311 0.40982 4.83271
31 2WD7 VGD 0.04536 0.40368 4.85075
32 5K1F IMP 0.02713 0.41587 5.19126
33 5BQS 4VN 0.00001111 0.55013 5.26316
34 3KO0 TFP 0.03866 0.40353 5.94059
35 2FOI JPA 0.0339 0.40129 6.69145
36 5WX3 COA 0.002919 0.41764 7.07071
37 3IHB GLU 0.04743 0.40078 7.17391
38 2WT9 NIO 0.003677 0.46143 7.65957
39 3IL6 B83 0.0003078 0.47411 7.78816
40 2HK1 FUD 0.03585 0.4037 8.09062
41 3O94 NCA 0.01346 0.42518 8.53081
42 3V78 ET 0.02227 0.40696 8.65385
43 2PSM BAM 0.00005908 0.55965 8.97436
44 2ALG DAO 0.03432 0.4092 11.9565
45 2WGV CIT 0.02702 0.41259 13.3065
46 5BNS 4VM 0.00002309 0.4998 17.3502
47 1HZP DAO 0.000114 0.41881 18.209
48 3GM5 CIT 0.01677 0.42157 19.4969
49 5MWE TCE 0.02139 0.41972 25.7143
50 1YSL COA 0.0000000001039 0.7617 43.2836
Pocket No.: 2; Query (leader) PDB : 2WYA; Ligand: HMG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2WYA; Ligand: HMG; Similar sites found: 5
This union binding pocket(no: 3) in the query (biounit: 2wya.bio2) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5E58 CPZ 0.005748 0.43574 1.73913
2 2WHL MAN BMA BMA 0.0278 0.40907 3.40136
3 2VBA P4T 0.007262 0.40129 5.41872
4 3O03 GCO 0.0389 0.41164 9.96564
5 4BXF AKG 0.02824 0.41302 31.5789
Pocket No.: 4; Query (leader) PDB : 2WYA; Ligand: HMG; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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