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 30 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 29 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 21 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 (2D)
Ligand no: 1; Ligand: 1HE; Similar ligands found: 175
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 IVC 0.874016 0.966292
7 3HC 0.874016 0.966292
8 MLC 0.874016 0.955556
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 CAO 0.854839 0.923913
16 COS 0.854839 0.934066
17 HGG 0.853846 0.955556
18 5F9 0.849624 0.956044
19 DCC 0.849624 0.956044
20 MFK 0.849624 0.956044
21 UCC 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 COO 0.824427 0.955556
31 MCA 0.824427 0.945055
32 SOP 0.821705 0.955556
33 COK 0.821705 0.934066
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 IRC 0.81203 0.966292
43 COF 0.81203 0.934783
44 BYC 0.81203 0.955556
45 COW 0.81203 0.945055
46 KFV 0.81203 0.877551
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 CMX 0.790698 0.933333
56 SCO 0.790698 0.933333
57 1CZ 0.788321 0.945055
58 2NE 0.788321 0.934783
59 3CP 0.785185 0.955556
60 2KQ 0.785185 0.956044
61 FAM 0.784615 0.913043
62 FCX 0.784615 0.903226
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 SCD 0.768657 0.933333
68 CAJ 0.768657 0.913043
69 KGP 0.766917 0.868687
70 CA6 0.766917 0.907216
71 MCD 0.766917 0.934066
72 YZS 0.766917 0.868687
73 4KX 0.765957 0.924731
74 KGJ 0.762963 0.857143
75 NMX 0.761194 0.865979
76 MRR 0.760563 0.956044
77 MRS 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 0ET 0.751773 0.956044
83 01A 0.751773 0.914894
84 CCQ 0.75 0.956522
85 8Z2 0.75 0.945652
86 1CV 0.746479 0.955556
87 LCV 0.744526 0.86
88 YE1 0.744526 0.923077
89 SO5 0.744526 0.86
90 NHM 0.741259 0.956044
91 UOQ 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 BUA COA 0.683099 0.923077
107 CA5 0.677215 0.914894
108 RMW 0.666667 0.956044
109 93P 0.6625 0.945055
110 COD 0.661654 0.94382
111 6NA COA 0.659864 0.923913
112 93M 0.652439 0.945055
113 PLM COA 0.646667 0.923913
114 MYR COA 0.646667 0.923913
115 DKA COA 0.646667 0.923913
116 DAO COA 0.646667 0.923913
117 X90 COA 0.646667 0.923913
118 EO3 COA 0.646667 0.923913
119 DCR COA 0.646667 0.923913
120 N9V 0.644295 0.903226
121 HMG 0.633333 0.923077
122 4BN 0.624277 0.915789
123 5TW 0.624277 0.915789
124 JBT 0.615819 0.896907
125 OXT 0.612717 0.915789
126 COA FLC 0.605634 0.922222
127 BSJ 0.582857 0.924731
128 PAP 0.54918 0.775281
129 ASP ASP ASP ILE NH2 CMC 0.547059 0.913043
130 MET VAL ASN ALA CMC 0.516484 0.955556
131 SFC 0.512048 0.934783
132 RFC 0.512048 0.934783
133 PPS 0.511811 0.721649
134 A3P 0.5 0.764045
135 ACE SER ASP ALY THR NH2 COA 0.494624 0.913043
136 0WD 0.493243 0.755319
137 ACE MET LEU GLY PRO NH2 COA 0.482051 0.955556
138 5AD NJS 0.463277 0.894737
139 PTJ 0.442857 0.833333
140 PUA 0.43949 0.784946
141 3AM 0.439024 0.752809
142 PAJ 0.434783 0.844444
143 A22 0.430657 0.777778
144 A2D 0.425197 0.766667
145 HQG 0.423358 0.777778
146 ME8 0.422535 0.866667
147 3OD 0.422535 0.788889
148 ATR 0.421053 0.764045
149 AGS 0.421053 0.791209
150 UBG 0.41954 0.808511
151 9BG 0.419355 0.755319
152 NA7 0.41844 0.820225
153 ADP 0.415385 0.786517
154 ADQ 0.414286 0.769231
155 A2R 0.413043 0.777778
156 APU 0.411765 0.752688
157 8LE 0.411765 0.811111
158 AD9 0.410448 0.769231
159 OAD 0.408451 0.788889
160 BA3 0.407692 0.766667
161 HEJ 0.406015 0.786517
162 ATP 0.406015 0.786517
163 B4P 0.40458 0.766667
164 AP5 0.40458 0.766667
165 48N 0.403974 0.774194
166 2A5 0.402985 0.808989
167 APR 0.402985 0.766667
168 AR6 0.402985 0.766667
169 AQP 0.402985 0.786517
170 5FA 0.402985 0.786517
171 AN2 0.401515 0.777778
172 JNT 0.401408 0.808989
173 LQJ 0.401361 0.747253
174 QA7 0.4 0.811111
175 8LQ 0.4 0.8
Similar Ligands (3D)
Ligand no: 1; Ligand: 1HE; Similar ligands found: 0
No: Ligand Similarity coefficient
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
APoc FAQ
Feedback