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: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 3HG 1 1
2 3HL 0.55 0.7
3 3HR 0.55 0.7
4 DMR 0.52381 0.761905
5 LMR 0.52381 0.761905
6 MLT 0.52381 0.761905
7 GVM 0.461538 0.615385
8 TRC 0.454545 0.7
9 ICT 0.423077 0.772727
Ligand no: 2; Ligand: HGG; Similar ligands found: 133
No: Ligand ECFP6 Tc MDL keys Tc
1 HGG 1 1
2 IVC 0.882812 0.988506
3 MLC 0.882812 1
4 3HC 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 DCC 0.817518 0.955556
27 MYA 0.817518 0.955556
28 ST9 0.817518 0.955556
29 MFK 0.817518 0.955556
30 UCC 0.817518 0.955556
31 5F9 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 COK 0.80303 0.955056
38 SOP 0.80303 0.955056
39 MC4 0.8 0.924731
40 SCO 0.8 0.977012
41 CMX 0.8 0.977012
42 1CZ 0.797101 0.988636
43 COA 0.796875 0.977012
44 BYC 0.794118 0.977273
45 2KQ 0.794118 0.977528
46 1GZ 0.794118 0.966292
47 IRC 0.794118 0.988506
48 3CP 0.794118 0.977273
49 30N 0.792308 0.894737
50 BCA 0.788321 0.966292
51 2CP 0.786765 0.966292
52 A1S 0.785185 0.955056
53 CCQ 0.784173 0.934783
54 CIC 0.784173 0.977273
55 2NE 0.784173 0.955556
56 ETB 0.78125 0.9
57 FCX 0.780303 0.944444
58 AMX 0.778626 0.965517
59 SCD 0.777778 0.977012
60 YNC 0.776224 0.966292
61 COF 0.768116 0.934066
62 FAM 0.766917 0.933333
63 CAJ 0.764706 0.955056
64 MCD 0.762963 0.955056
65 4CA 0.76259 0.944444
66 HAX 0.761194 0.933333
67 MRR 0.756944 0.955556
68 MRS 0.756944 0.955556
69 WCA 0.755245 0.955556
70 1CV 0.755245 1
71 CA6 0.75 0.867347
72 4KX 0.75 0.945055
73 0ET 0.748252 0.934066
74 8Z2 0.746575 0.945055
75 NMX 0.744526 0.884211
76 0FQ 0.741259 0.955056
77 4CO 0.741259 0.944444
78 DAK 0.739726 0.945055
79 NHW 0.737931 0.934066
80 NHM 0.737931 0.934066
81 UOQ 0.737931 0.934066
82 01A 0.736111 0.913979
83 YE1 0.728571 0.94382
84 S0N 0.722222 0.955056
85 HFQ 0.721088 0.934066
86 CA8 0.71831 0.886598
87 1HA 0.715232 0.955556
88 NHQ 0.713333 0.965909
89 F8G 0.705882 0.935484
90 UCA 0.702532 0.955556
91 01K 0.699346 0.955056
92 7L1 0.695652 0.966292
93 COT 0.694805 0.955056
94 CA3 0.675159 0.955056
95 CO7 0.668966 0.977273
96 CA5 0.664596 0.913979
97 93P 0.660494 0.966292
98 93M 0.650602 0.966292
99 COD 0.647059 0.965517
100 PLM COA 0.623377 0.923077
101 COA PLM 0.623377 0.923077
102 HMG 0.620915 0.965909
103 5TW 0.613636 0.914894
104 4BN 0.613636 0.914894
105 OXT 0.602273 0.914894
106 JBT 0.587912 0.915789
107 ASP ASP ASP ILE CMC NH2 0.564706 0.933333
108 BSJ 0.564246 0.945055
109 191 0.541401 0.867347
110 PAP 0.536 0.793103
111 SFC 0.502959 0.955556
112 RFC 0.502959 0.955556
113 PPS 0.5 0.736842
114 ACE SER ASP ALY THR NH2 COA 0.494681 0.933333
115 A3P 0.488 0.781609
116 0WD 0.483444 0.771739
117 PTJ 0.433566 0.873563
118 PUA 0.43125 0.802198
119 3AM 0.428571 0.770115
120 A22 0.421429 0.795455
121 PAJ 0.415493 0.885057
122 A2D 0.415385 0.784091
123 3OD 0.413793 0.827586
124 SAP 0.411765 0.808989
125 ATR 0.411765 0.781609
126 AGS 0.411765 0.808989
127 S2N 0.408451 0.648352
128 ADP 0.406015 0.804598
129 AMO 0.405594 0.83908
130 48N 0.405229 0.811111
131 A2R 0.404255 0.816092
132 OAD 0.4 0.827586
133 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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