Receptor
PDB id Resolution Class Description Source Keywords
3MP3 2.4 Å EC: 4.1.3.4 CRYSTAL STRUCTURE OF HUMAN LYASE IN COMPLEX WITH INHIBITOR H HOMO SAPIENS KETOGENIC ENZYME HUMAN HMG-COA LYASE 3-HYDROXYLGLUTARYL-CO
Ref.: FUNCTIONAL INSIGHTS INTO HUMAN HMG-COA LYASE FROM S OF ACYL-COA-CONTAINING TERNARY COMPLEXES. J.BIOL.CHEM. V. 285 26341 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3HG A:400;
Valid;
none;
submit data
148.114 C5 H8 O5 C(C(C...
HGG B:399;
Valid;
none;
submit data
897.633 C26 H42 N7 O20 P3 S CC(C)...
MG A:403;
B:401;
C:404;
D:405;
E:402;
F:406;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CW6 2.1 Å EC: 4.1.3.4 CRYSTAL STRUCTURE OF HUMAN HMG-COA LYASE: INSIGHTS INTO CATALYSIS AND THE MOLECULAR BASIS FOR H YDROXYMETHYLGLUTARIC ACIDURIA HOMO SAPIENS HMG-COA LYASE KETOGENIC ENZYME
Ref.: CRYSTAL STRUCTURE OF HUMAN 3-HYDROXY-3-METHYLGLUTARYL-COA LYASE: INSIGHTS INTO CATALYSIS AND THE MOLECULAR BASIS FOR HYDROXYMETHYLGLUTARIC ACIDURIA J.BIOL.CHEM. V. 281 7526 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MP5 - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
2 2CW6 - 3HG C5 H8 O5 C(C(CC(=O)....
3 3MP3 - HGG C26 H42 N7 O20 P3 S CC(C)(CO[P....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MP5 - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
2 2CW6 - 3HG C5 H8 O5 C(C(CC(=O)....
3 3MP3 - HGG C26 H42 N7 O20 P3 S CC(C)(CO[P....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3MP5 - HMG C27 H39 N7 O20 P3 S C[C@](CC(=....
2 2CW6 - 3HG C5 H8 O5 C(C(CC(=O)....
3 3MP3 - HGG C26 H42 N7 O20 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3HG; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 3HG 1 1
2 3HR 0.55 0.7
3 3HL 0.55 0.7
4 MLT 0.52381 0.761905
5 LMR 0.52381 0.761905
6 DMR 0.52381 0.761905
7 GVM 0.461538 0.615385
8 TRC 0.454545 0.7
9 JYD 0.434783 0.636364
10 ICT 0.423077 0.772727
Ligand no: 2; Ligand: HGG; Similar ligands found: 149
No: Ligand ECFP6 Tc MDL keys Tc
1 HGG 1 1
2 3HC 0.882812 0.988506
3 MLC 0.882812 1
4 IVC 0.882812 0.988506
5 1VU 0.88189 0.966292
6 SCA 0.869231 1
7 BCO 0.868217 0.977273
8 1HE 0.853846 0.955556
9 ACO 0.850394 0.966292
10 GRA 0.849624 1
11 CAA 0.847328 0.988506
12 OXK 0.844961 1
13 TGC 0.843284 0.988636
14 HDC 0.839416 0.955556
15 3KK 0.837209 0.977273
16 HXC 0.835821 0.955556
17 CAO 0.834646 0.944444
18 COS 0.834646 0.955056
19 FAQ 0.828358 0.977273
20 CO6 0.824427 0.977273
21 CMC 0.824427 0.977273
22 CO8 0.823529 0.955556
23 FYN 0.823077 0.977012
24 MCA 0.819549 0.988636
25 2MC 0.818182 0.934783
26 ST9 0.817518 0.955556
27 UCC 0.817518 0.955556
28 MYA 0.817518 0.955556
29 5F9 0.817518 0.955556
30 MFK 0.817518 0.955556
31 DCC 0.817518 0.955556
32 0T1 0.811024 0.954545
33 DCA 0.809524 0.932584
34 COW 0.807407 0.966292
35 COO 0.80597 0.977273
36 CS8 0.805755 0.945055
37 SOP 0.80303 0.955056
38 COK 0.80303 0.955056
39 YXS 0.8 0.886598
40 MC4 0.8 0.924731
41 YXR 0.8 0.886598
42 SCO 0.8 0.977012
43 CMX 0.8 0.977012
44 1CZ 0.797101 0.988636
45 COA 0.796875 0.977012
46 IRC 0.794118 0.988506
47 2KQ 0.794118 0.977528
48 1GZ 0.794118 0.966292
49 BYC 0.794118 0.977273
50 KFV 0.794118 0.895833
51 3CP 0.794118 0.977273
52 30N 0.792308 0.894737
53 BCA 0.788321 0.966292
54 2CP 0.786765 0.966292
55 A1S 0.785185 0.955056
56 CIC 0.784173 0.977273
57 CCQ 0.784173 0.934783
58 2NE 0.784173 0.955556
59 ETB 0.78125 0.9
60 FCX 0.780303 0.944444
61 AMX 0.778626 0.965517
62 SCD 0.777778 0.977012
63 YNC 0.776224 0.966292
64 COF 0.768116 0.934066
65 FAM 0.766917 0.933333
66 CAJ 0.764706 0.955056
67 MCD 0.762963 0.955056
68 4CA 0.76259 0.944444
69 HAX 0.761194 0.933333
70 MRS 0.756944 0.955556
71 MRR 0.756944 0.955556
72 WCA 0.755245 0.955556
73 1CV 0.755245 1
74 CA6 0.75 0.867347
75 YZS 0.75 0.886598
76 4KX 0.75 0.945055
77 KGP 0.75 0.886598
78 0ET 0.748252 0.934066
79 8Z2 0.746575 0.945055
80 NMX 0.744526 0.884211
81 0FQ 0.741259 0.955056
82 4CO 0.741259 0.944444
83 J5H 0.739726 0.977273
84 DAK 0.739726 0.945055
85 UOQ 0.737931 0.934066
86 NHM 0.737931 0.934066
87 NHW 0.737931 0.934066
88 01A 0.736111 0.913979
89 KGJ 0.733813 0.875
90 SO5 0.728571 0.896907
91 LCV 0.728571 0.896907
92 YE1 0.728571 0.94382
93 S0N 0.722222 0.955056
94 HFQ 0.721088 0.934066
95 CA8 0.71831 0.886598
96 KGA 0.71831 0.885417
97 1HA 0.715232 0.955556
98 NHQ 0.713333 0.965909
99 F8G 0.705882 0.935484
100 UCA 0.702532 0.955556
101 01K 0.699346 0.955056
102 7L1 0.695652 0.966292
103 COT 0.694805 0.955056
104 CA3 0.675159 0.955056
105 CO7 0.668966 0.977273
106 CA5 0.664596 0.913979
107 93P 0.660494 0.966292
108 N9V 0.653333 0.944444
109 93M 0.650602 0.966292
110 COD 0.647059 0.965517
111 PLM COA 0.623377 0.923077
112 COA PLM 0.623377 0.923077
113 HMG 0.620915 0.965909
114 5TW 0.613636 0.914894
115 4BN 0.613636 0.914894
116 OXT 0.602273 0.914894
117 COA FLC 0.593103 0.943182
118 JBT 0.587912 0.915789
119 ASP ASP ASP ILE CMC NH2 0.564706 0.933333
120 BSJ 0.564246 0.945055
121 191 0.541401 0.867347
122 PAP 0.536 0.793103
123 RFC 0.502959 0.955556
124 SFC 0.502959 0.955556
125 PPS 0.5 0.736842
126 ACE SER ASP ALY THR NH2 COA 0.494681 0.933333
127 A3P 0.488 0.781609
128 0WD 0.483444 0.771739
129 PTJ 0.433566 0.873563
130 PUA 0.43125 0.802198
131 3AM 0.428571 0.770115
132 A22 0.421429 0.795455
133 PAJ 0.415493 0.885057
134 A2D 0.415385 0.784091
135 HQG 0.414286 0.816092
136 3OD 0.413793 0.827586
137 ATR 0.411765 0.781609
138 SAP 0.411765 0.808989
139 AGS 0.411765 0.808989
140 9BG 0.411392 0.771739
141 S2N 0.408451 0.648352
142 ADP 0.406015 0.804598
143 AMO 0.405594 0.83908
144 48N 0.405229 0.811111
145 A2R 0.404255 0.816092
146 8LE 0.402878 0.850575
147 8LQ 0.401408 0.83908
148 OAD 0.4 0.827586
149 NA7 0.4 0.83908
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CW6; Ligand: 3HG; 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: 2cw6.bio5) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2CW6; Ligand: 3HG; 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: 2cw6.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2CW6; Ligand: 3HG; 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: 2cw6.bio4) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2CW6; Ligand: 3HG; 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: 2cw6.bio4) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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