Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1GZ B:301;
A:301;
 Valid;
Valid;
 none;
none;
 submit data
867.673 C25 H40 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: 1GZ; Similar ligands found: 159
No: Ligand ECFP6 Tc MDL keys Tc
1 1GZ 1 1
2 COO 0.890625 0.988636
3 ACO 0.850394 0.955556
4 CO6 0.838462 0.966292
5 3KK 0.837209 0.966292
6 CAO 0.834646 0.934066
7 COS 0.834646 0.944444
8 WCA 0.832117 0.966667
9 OXK 0.830769 0.966292
10 YXR 0.827068 0.877551
11 YXS 0.827068 0.877551
12 3HC 0.825758 0.977273
13 1HE 0.825758 0.966667
14 1VU 0.824427 0.955556
15 FYN 0.823077 0.965909
16 8Z2 0.821429 0.956044
17 MCA 0.819549 0.955556
18 2MC 0.818182 0.945652
19 DAK 0.814286 0.977778
20 BCO 0.81203 0.966292
21 IVC 0.81203 0.977273
22 MLC 0.81203 0.966292
23 IRC 0.807407 0.977273
24 CAA 0.80597 0.977273
25 COK 0.80303 0.944444
26 SOP 0.80303 0.944444
27 SCA 0.8 0.966292
28 MC4 0.8 0.935484
29 CMC 0.796992 0.944444
30 COA 0.796875 0.965909
31 0T1 0.796875 0.94382
32 DCA 0.795276 0.922222
33 KFV 0.794118 0.886598
34 COW 0.794118 0.955556
35 BYC 0.794118 0.966292
36 HGG 0.794118 0.966292
37 30N 0.792308 0.885417
38 BCA 0.788321 0.955556
39 FAQ 0.788321 0.966292
40 A1S 0.785185 0.944444
41 1CZ 0.784173 0.955556
42 GRA 0.782609 0.966292
43 HXC 0.782609 0.945055
44 ETB 0.78125 0.911111
45 3CP 0.781022 0.944444
46 AMX 0.778626 0.954545
47 TGC 0.776978 0.955556
48 4CA 0.775362 0.934066
49 HAX 0.774436 0.923077
50 2CP 0.773723 0.934066
51 CMX 0.772727 0.94382
52 SCO 0.772727 0.94382
53 CO8 0.771429 0.945055
54 2NE 0.771429 0.945055
55 COF 0.768116 0.923913
56 2KQ 0.768116 0.945055
57 FCX 0.766917 0.913043
58 FAM 0.766917 0.923077
59 MFK 0.765957 0.945055
60 UCC 0.765957 0.945055
61 DCC 0.765957 0.945055
62 5F9 0.765957 0.945055
63 MYA 0.765957 0.945055
64 ST9 0.765957 0.945055
65 YZS 0.762963 0.877551
66 KGP 0.762963 0.877551
67 MRS 0.756944 0.945055
68 MRR 0.756944 0.945055
69 CS8 0.755245 0.934783
70 SCD 0.751825 0.94382
71 CA6 0.75 0.877551
72 HDC 0.75 0.945055
73 4KX 0.75 0.956044
74 MCD 0.75 0.923077
75 CIC 0.746479 0.944444
76 NMX 0.744526 0.875
77 4CO 0.741259 0.934066
78 0FQ 0.741259 0.944444
79 SO5 0.741007 0.868687
80 CO7 0.741007 0.988636
81 LCV 0.741007 0.868687
82 YNC 0.739726 0.977528
83 J5H 0.739726 0.966292
84 CAJ 0.73913 0.923077
85 0ET 0.736111 0.923913
86 01A 0.736111 0.904255
87 KGJ 0.733813 0.865979
88 1CV 0.731034 0.966292
89 YE1 0.728571 0.933333
90 NHM 0.726027 0.923913
91 UOQ 0.726027 0.923913
92 NHW 0.726027 0.923913
93 HFQ 0.721088 0.923913
94 KGA 0.71831 0.857143
95 CA8 0.71831 0.877551
96 1HA 0.715232 0.945055
97 F8G 0.705882 0.925532
98 NHQ 0.701987 0.955056
99 CCQ 0.69863 0.945652
100 S0N 0.69863 0.923077
101 7L1 0.695652 0.955556
102 UCA 0.691824 0.945055
103 01K 0.688312 0.944444
104 COT 0.683871 0.944444
105 CA3 0.675159 0.944444
106 N9V 0.66443 0.934066
107 CA5 0.654321 0.904255
108 RMW 0.654321 0.966667
109 93P 0.650307 0.934066
110 COD 0.647059 0.954545
111 93M 0.630952 0.934066
112 4BN 0.622857 0.925532
113 5TW 0.622857 0.925532
114 JBT 0.614525 0.886598
115 BUA COA 0.613333 0.933333
116 OXT 0.602273 0.905263
117 BSJ 0.6 0.913979
118 HMG 0.6 0.933333
119 6NA COA 0.593548 0.913043
120 COA FLC 0.593103 0.932584
121 DAO COA 0.582278 0.913043
122 DCR COA 0.582278 0.913043
123 EO3 COA 0.582278 0.913043
124 DKA COA 0.582278 0.913043
125 X90 COA 0.582278 0.913043
126 PLM COA 0.582278 0.913043
127 MYR COA 0.582278 0.913043
128 PAP 0.536 0.784091
129 ASP ASP ASP ILE NH2 CMC 0.528736 0.902174
130 SFC 0.511905 0.945055
131 RFC 0.511905 0.945055
132 PPS 0.5 0.729167
133 A3P 0.488 0.772727
134 MET VAL ASN ALA CMC 0.484043 0.923077
135 5AD NJS 0.480226 0.924731
136 ACE SER ASP ALY THR NH2 COA 0.478947 0.902174
137 0WD 0.473684 0.782609
138 ACE MET LEU GLY PRO NH2 COA 0.452736 0.923077
139 PTJ 0.443662 0.842697
140 HQG 0.434783 0.786517
141 PUA 0.43125 0.813187
142 3AM 0.428571 0.761364
143 PAJ 0.425532 0.853933
144 A22 0.421429 0.786517
145 MDE 0.415789 0.945652
146 ADQ 0.415493 0.777778
147 A2D 0.415385 0.775281
148 3OD 0.413793 0.797753
149 UBG 0.412429 0.817204
150 ATR 0.411765 0.772727
151 AGS 0.411765 0.8
152 9BG 0.411392 0.763441
153 ADP 0.406015 0.795455
154 48N 0.405229 0.782609
155 A2R 0.404255 0.786517
156 8LE 0.402878 0.820225
157 JNT 0.402778 0.818182
158 OAD 0.4 0.797753
159 NA7 0.4 0.829545
Similar Ligands (3D)
Ligand no: 1; Ligand: 1GZ; 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
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