Receptor
PDB id Resolution Class Description Source Keywords
4IZD 1.8 Å EC: 5.-.-.- CRYSTAL STRUCTURE OF DMDD E121A IN COMPLEX WITH MMPA-COA RUEGERIA POMEROYI ENOYL-COA HYDRATASE HYDROLASE DIMETHYL-SULPHONIOPROPIONATEMETABOLISM METHYLTHIOACRYLOYL-COA (MTA-COA) CROTONASE FOLHYDROLASE-SUBSTRATE COMPLEX
Ref.: CRYSTAL STRUCTURE OF DMDD, A CROTONASE SUPERFAMILY THAT CATALYZES THE HYDRATION AND HYDROLYSIS OF METHYLTHIOACRYLOYL-COA. PLOS ONE V. 8 63870 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1HE B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
869.689 C25 H42 N7 O17 P3 S2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IZC 1.8 Å EC: 5.-.-.- CRYSTAL STRUCTURE OF DMDD E121A IN COMPLEX WITH MTA-COA RUEGERIA POMEROYI ENOYL-COA HYDRATASE HYDROLASEMETHYLTHIOACRYLOYL-COA (MTA-CDIMETHYL-SULPHONIOPROPIONATE (DMSP) METABOLISM CROTONASE FENYOL-COA HYDRATASE HYDROLASE HYDROLASE-HYDROLASE INHIBITCOMPLEX HYDROLASE-SUBSTRATE COMPLEX
Ref.: CRYSTAL STRUCTURE OF DMDD, A CROTONASE SUPERFAMILY THAT CATALYZES THE HYDRATION AND HYDROLYSIS OF METHYLTHIOACRYLOYL-COA. PLOS ONE V. 8 63870 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 4IZC - 1GZ C25 H40 N7 O17 P3 S2 CC(C)(COP(....
2 4IZD - 1HE C25 H42 N7 O17 P3 S2 CC(C)(COP(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 4IZC - 1GZ C25 H40 N7 O17 P3 S2 CC(C)(COP(....
2 4IZD - 1HE C25 H42 N7 O17 P3 S2 CC(C)(COP(....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4IZC - 1GZ C25 H40 N7 O17 P3 S2 CC(C)(COP(....
2 4IZD - 1HE C25 H42 N7 O17 P3 S2 CC(C)(COP(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1HE; Similar ligands found: 163
No: Ligand ECFP6 Tc MDL keys Tc
1 1HE 1 1
2 BCO 0.904 0.955556
3 SCA 0.889764 0.955556
4 1VU 0.888 0.945055
5 OXK 0.88 0.955556
6 MLC 0.874016 0.955556
7 IVC 0.874016 0.966292
8 3HC 0.874016 0.966292
9 ACO 0.870968 0.966667
10 GRA 0.869231 0.955556
11 HXC 0.869231 0.956044
12 CAA 0.867188 0.966292
13 3KK 0.857143 0.955556
14 CO8 0.856061 0.956044
15 COS 0.854839 0.934066
16 CAO 0.854839 0.923913
17 HGG 0.853846 0.955556
18 DCC 0.849624 0.956044
19 5F9 0.849624 0.956044
20 UCC 0.849624 0.956044
21 MFK 0.849624 0.956044
22 ST9 0.849624 0.956044
23 MYA 0.849624 0.956044
24 FAQ 0.847328 0.955556
25 CO6 0.84375 0.955556
26 2MC 0.837209 0.914894
27 TGC 0.834586 0.966667
28 FYN 0.828125 0.955056
29 1GZ 0.825758 0.966667
30 MCA 0.824427 0.945055
31 COO 0.824427 0.955556
32 COK 0.821705 0.934066
33 SOP 0.821705 0.955556
34 YNC 0.818841 0.945055
35 YXS 0.818182 0.868687
36 MC4 0.818182 0.905263
37 YXR 0.818182 0.868687
38 COA 0.816 0.955056
39 0T1 0.816 0.933333
40 CMC 0.815385 0.955556
41 DCA 0.814516 0.912088
42 COF 0.81203 0.934783
43 IRC 0.81203 0.966292
44 KFV 0.81203 0.877551
45 COW 0.81203 0.945055
46 BYC 0.81203 0.955556
47 30N 0.811024 0.876289
48 CS8 0.810219 0.967033
49 BCA 0.80597 0.945055
50 HDC 0.804348 0.956044
51 A1S 0.80303 0.977528
52 ETB 0.8 0.922222
53 AMX 0.796875 0.94382
54 2CP 0.791045 0.945055
55 SCO 0.790698 0.933333
56 CMX 0.790698 0.933333
57 2NE 0.788321 0.934783
58 1CZ 0.788321 0.945055
59 3CP 0.785185 0.955556
60 2KQ 0.785185 0.956044
61 FCX 0.784615 0.903226
62 FAM 0.784615 0.913043
63 4CA 0.779412 0.945055
64 HAX 0.778626 0.913043
65 CIC 0.775362 0.955556
66 WCA 0.771429 0.934783
67 CAJ 0.768657 0.913043
68 SCD 0.768657 0.933333
69 YZS 0.766917 0.868687
70 CA6 0.766917 0.907216
71 MCD 0.766917 0.934066
72 KGP 0.766917 0.868687
73 4KX 0.765957 0.924731
74 KGJ 0.762963 0.857143
75 NMX 0.761194 0.865979
76 MRS 0.760563 0.956044
77 MRR 0.760563 0.956044
78 4CO 0.757143 0.945055
79 0FQ 0.757143 0.955556
80 DAK 0.755245 0.967033
81 J5H 0.755245 0.955556
82 01A 0.751773 0.914894
83 0ET 0.751773 0.956044
84 CCQ 0.75 0.956522
85 8Z2 0.75 0.945652
86 1CV 0.746479 0.955556
87 YE1 0.744526 0.923077
88 LCV 0.744526 0.86
89 SO5 0.744526 0.86
90 UOQ 0.741259 0.956044
91 NHM 0.741259 0.956044
92 NHW 0.741259 0.956044
93 UCA 0.738562 0.956044
94 HFQ 0.736111 0.934783
95 CA8 0.733813 0.868687
96 KGA 0.733813 0.848485
97 1HA 0.72973 0.934783
98 NHQ 0.727891 0.966292
99 S0N 0.725352 0.913043
100 F8G 0.72 0.915789
101 01K 0.713333 0.955556
102 7L1 0.711111 0.966667
103 COT 0.708609 0.955556
104 CA3 0.688312 0.955556
105 CO7 0.683099 0.955556
106 CA5 0.677215 0.914894
107 93P 0.6625 0.945055
108 COD 0.661654 0.94382
109 93M 0.652439 0.945055
110 PLM COA 0.646667 0.923913
111 COA PLM 0.646667 0.923913
112 N9V 0.644295 0.903226
113 HMG 0.633333 0.923077
114 4BN 0.624277 0.915789
115 5TW 0.624277 0.915789
116 JBT 0.615819 0.896907
117 OXT 0.612717 0.915789
118 COA FLC 0.605634 0.922222
119 BSJ 0.582857 0.924731
120 191 0.551948 0.85
121 PAP 0.54918 0.775281
122 ASP ASP ASP ILE CMC NH2 0.547059 0.913043
123 RFC 0.512048 0.934783
124 SFC 0.512048 0.934783
125 PPS 0.511811 0.721649
126 A3P 0.5 0.764045
127 ACE SER ASP ALY THR NH2 COA 0.494624 0.913043
128 0WD 0.493243 0.755319
129 PTJ 0.442857 0.833333
130 PUA 0.43949 0.784946
131 3AM 0.439024 0.752809
132 PAJ 0.434783 0.844444
133 A22 0.430657 0.777778
134 A2D 0.425197 0.766667
135 HQG 0.423358 0.777778
136 3OD 0.422535 0.788889
137 ME8 0.422535 0.866667
138 ATR 0.421053 0.764045
139 SAP 0.421053 0.791209
140 AGS 0.421053 0.791209
141 9BG 0.419355 0.755319
142 NA7 0.41844 0.820225
143 ADP 0.415385 0.786517
144 ADQ 0.414286 0.769231
145 A2R 0.413043 0.777778
146 8LE 0.411765 0.811111
147 APU 0.411765 0.752688
148 AD9 0.410448 0.769231
149 OAD 0.408451 0.788889
150 BA3 0.407692 0.766667
151 ATP 0.406015 0.786517
152 HEJ 0.406015 0.786517
153 B4P 0.40458 0.766667
154 AP5 0.40458 0.766667
155 48N 0.403974 0.774194
156 5FA 0.402985 0.786517
157 2A5 0.402985 0.808989
158 AQP 0.402985 0.786517
159 APR 0.402985 0.766667
160 AR6 0.402985 0.766667
161 AN2 0.401515 0.777778
162 LQJ 0.401361 0.747253
163 8LQ 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IZC; Ligand: 1GZ; 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: 4izc.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4IZC; Ligand: 1GZ; 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: 4izc.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4IZC; Ligand: 1GZ; 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: 4izc.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4IZC; Ligand: 1GZ; 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: 4izc.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4IZC; Ligand: 1GZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4izc.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4IZC; Ligand: 1GZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4izc.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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