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)...
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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 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(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 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: 1GZ; Similar ligands found: 133
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 3HC 0.825758 0.977273
11 1HE 0.825758 0.966667
12 1VU 0.824427 0.955556
13 FYN 0.823077 0.965909
14 8Z2 0.821429 0.956044
15 MCA 0.819549 0.955556
16 2MC 0.818182 0.945652
17 DAK 0.814286 0.977778
18 MLC 0.81203 0.966292
19 IVC 0.81203 0.977273
20 BCO 0.81203 0.966292
21 IRC 0.807407 0.977273
22 CAA 0.80597 0.977273
23 COK 0.80303 0.944444
24 SOP 0.80303 0.944444
25 MC4 0.8 0.935484
26 SCA 0.8 0.966292
27 CMC 0.796992 0.944444
28 COA 0.796875 0.965909
29 0T1 0.796875 0.94382
30 DCA 0.795276 0.922222
31 COW 0.794118 0.955556
32 BYC 0.794118 0.966292
33 HGG 0.794118 0.966292
34 30N 0.792308 0.885417
35 BCA 0.788321 0.955556
36 FAQ 0.788321 0.966292
37 A1S 0.785185 0.944444
38 1CZ 0.784173 0.955556
39 HXC 0.782609 0.945055
40 GRA 0.782609 0.966292
41 ETB 0.78125 0.911111
42 3CP 0.781022 0.944444
43 AMX 0.778626 0.954545
44 TGC 0.776978 0.955556
45 4CA 0.775362 0.934066
46 HAX 0.774436 0.923077
47 2CP 0.773723 0.934066
48 CMX 0.772727 0.94382
49 SCO 0.772727 0.94382
50 CO8 0.771429 0.945055
51 2NE 0.771429 0.945055
52 2KQ 0.768116 0.945055
53 COF 0.768116 0.923913
54 FAM 0.766917 0.923077
55 FCX 0.766917 0.913043
56 MFK 0.765957 0.945055
57 DCC 0.765957 0.945055
58 ST9 0.765957 0.945055
59 MYA 0.765957 0.945055
60 5F9 0.765957 0.945055
61 UCC 0.765957 0.945055
62 MRR 0.756944 0.945055
63 MRS 0.756944 0.945055
64 CS8 0.755245 0.934783
65 SCD 0.751825 0.94382
66 CA6 0.75 0.877551
67 HDC 0.75 0.945055
68 4KX 0.75 0.956044
69 MCD 0.75 0.923077
70 CIC 0.746479 0.944444
71 NMX 0.744526 0.875
72 4CO 0.741259 0.934066
73 0FQ 0.741259 0.944444
74 CO7 0.741007 0.988636
75 YNC 0.739726 0.977528
76 CAJ 0.73913 0.923077
77 01A 0.736111 0.904255
78 0ET 0.736111 0.923913
79 1CV 0.731034 0.966292
80 YE1 0.728571 0.933333
81 NHW 0.726027 0.923913
82 UOQ 0.726027 0.923913
83 NHM 0.726027 0.923913
84 HFQ 0.721088 0.923913
85 CA8 0.71831 0.877551
86 1HA 0.715232 0.945055
87 F8G 0.705882 0.925532
88 NHQ 0.701987 0.955056
89 CCQ 0.69863 0.945652
90 S0N 0.69863 0.923077
91 7L1 0.695652 0.955556
92 UCA 0.691824 0.945055
93 01K 0.688312 0.944444
94 COT 0.683871 0.944444
95 CA3 0.675159 0.944444
96 CA5 0.654321 0.904255
97 93P 0.650307 0.934066
98 COD 0.647059 0.954545
99 93M 0.630952 0.934066
100 4BN 0.622857 0.925532
101 5TW 0.622857 0.925532
102 JBT 0.614525 0.886598
103 OXT 0.602273 0.905263
104 BSJ 0.6 0.913979
105 HMG 0.6 0.933333
106 COA PLM 0.582278 0.913043
107 PLM COA 0.582278 0.913043
108 PAP 0.536 0.784091
109 ASP ASP ASP ILE CMC NH2 0.528736 0.902174
110 SFC 0.511905 0.945055
111 RFC 0.511905 0.945055
112 191 0.503106 0.877551
113 PPS 0.5 0.729167
114 A3P 0.488 0.772727
115 ACE SER ASP ALY THR NH2 COA 0.478947 0.902174
116 0WD 0.473684 0.782609
117 PTJ 0.443662 0.842697
118 PUA 0.43125 0.813187
119 3AM 0.428571 0.761364
120 PAJ 0.425532 0.853933
121 A22 0.421429 0.786517
122 MDE 0.415789 0.945652
123 ADQ 0.415493 0.777778
124 A2D 0.415385 0.775281
125 3OD 0.413793 0.797753
126 ATR 0.411765 0.772727
127 SAP 0.411765 0.8
128 AGS 0.411765 0.8
129 ADP 0.406015 0.795455
130 48N 0.405229 0.782609
131 A2R 0.404255 0.786517
132 NA7 0.4 0.829545
133 OAD 0.4 0.797753
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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