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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)...
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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: 1HE; Similar ligands found: 146
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 3HC 0.874016 0.966292
8 IVC 0.874016 0.966292
9 ACO 0.870968 0.966667
10 HXC 0.869231 0.956044
11 GRA 0.869231 0.955556
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 MYA 0.849624 0.956044
19 MFK 0.849624 0.956044
20 ST9 0.849624 0.956044
21 DCC 0.849624 0.956044
22 5F9 0.849624 0.956044
23 UCC 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 SOP 0.821705 0.955556
33 COK 0.821705 0.934066
34 YNC 0.818841 0.945055
35 MC4 0.818182 0.905263
36 COA 0.816 0.955056
37 0T1 0.816 0.933333
38 CMC 0.815385 0.955556
39 DCA 0.814516 0.912088
40 BYC 0.81203 0.955556
41 IRC 0.81203 0.966292
42 COW 0.81203 0.945055
43 COF 0.81203 0.934783
44 30N 0.811024 0.876289
45 CS8 0.810219 0.967033
46 BCA 0.80597 0.945055
47 HDC 0.804348 0.956044
48 A1S 0.80303 0.977528
49 ETB 0.8 0.922222
50 AMX 0.796875 0.94382
51 2CP 0.791045 0.945055
52 SCO 0.790698 0.933333
53 CMX 0.790698 0.933333
54 2NE 0.788321 0.934783
55 1CZ 0.788321 0.945055
56 3CP 0.785185 0.955556
57 2KQ 0.785185 0.956044
58 FAM 0.784615 0.913043
59 FCX 0.784615 0.903226
60 4CA 0.779412 0.945055
61 HAX 0.778626 0.913043
62 CIC 0.775362 0.955556
63 WCA 0.771429 0.934783
64 SCD 0.768657 0.933333
65 CAJ 0.768657 0.913043
66 CA6 0.766917 0.907216
67 MCD 0.766917 0.934066
68 4KX 0.765957 0.924731
69 NMX 0.761194 0.865979
70 MRS 0.760563 0.956044
71 MRR 0.760563 0.956044
72 4CO 0.757143 0.945055
73 0FQ 0.757143 0.955556
74 DAK 0.755245 0.967033
75 0ET 0.751773 0.956044
76 01A 0.751773 0.914894
77 8Z2 0.75 0.945652
78 CCQ 0.75 0.956522
79 1CV 0.746479 0.955556
80 YE1 0.744526 0.923077
81 NHM 0.741259 0.956044
82 UOQ 0.741259 0.956044
83 NHW 0.741259 0.956044
84 UCA 0.738562 0.956044
85 HFQ 0.736111 0.934783
86 CA8 0.733813 0.868687
87 1HA 0.72973 0.934783
88 NHQ 0.727891 0.966292
89 S0N 0.725352 0.913043
90 F8G 0.72 0.915789
91 01K 0.713333 0.955556
92 7L1 0.711111 0.966667
93 COT 0.708609 0.955556
94 CA3 0.688312 0.955556
95 CO7 0.683099 0.955556
96 CA5 0.677215 0.914894
97 93P 0.6625 0.945055
98 COD 0.661654 0.94382
99 93M 0.652439 0.945055
100 COA PLM 0.646667 0.923913
101 PLM COA 0.646667 0.923913
102 HMG 0.633333 0.923077
103 4BN 0.624277 0.915789
104 5TW 0.624277 0.915789
105 JBT 0.615819 0.896907
106 OXT 0.612717 0.915789
107 BSJ 0.582857 0.924731
108 191 0.551948 0.85
109 PAP 0.54918 0.775281
110 ASP ASP ASP ILE CMC NH2 0.547059 0.913043
111 RFC 0.512048 0.934783
112 SFC 0.512048 0.934783
113 PPS 0.511811 0.721649
114 A3P 0.5 0.764045
115 ACE SER ASP ALY THR NH2 COA 0.494624 0.913043
116 0WD 0.493243 0.755319
117 PTJ 0.442857 0.833333
118 PUA 0.43949 0.784946
119 3AM 0.439024 0.752809
120 PAJ 0.434783 0.844444
121 A22 0.430657 0.777778
122 A2D 0.425197 0.766667
123 ME8 0.422535 0.866667
124 3OD 0.422535 0.788889
125 AGS 0.421053 0.791209
126 SAP 0.421053 0.791209
127 ATR 0.421053 0.764045
128 NA7 0.41844 0.820225
129 ADP 0.415385 0.786517
130 ADQ 0.414286 0.769231
131 A2R 0.413043 0.777778
132 APU 0.411765 0.752688
133 AD9 0.410448 0.769231
134 OAD 0.408451 0.788889
135 BA3 0.407692 0.766667
136 HEJ 0.406015 0.786517
137 ATP 0.406015 0.786517
138 B4P 0.40458 0.766667
139 AP5 0.40458 0.766667
140 48N 0.403974 0.774194
141 5FA 0.402985 0.786517
142 APR 0.402985 0.766667
143 AR6 0.402985 0.766667
144 2A5 0.402985 0.808989
145 AQP 0.402985 0.786517
146 AN2 0.401515 0.777778
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: 86
This union binding pocket(no: 1) in the query (biounit: 4izc.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 5KK4 44E None
2 2IF8 ADP 1.45455
3 4DC2 ADE 1.76768
4 1G6H ADP 1.94553
5 5O0J 8BR 2.18182
6 2D09 FLV 2.18182
7 4U00 ADP 2.45902
8 3LQV ADE 2.6087
9 5HV0 AKG 2.76498
10 4L8F MTX 2.90909
11 3KVY R2B 2.90909
12 2WW4 ADP 2.90909
13 2J5B TYE 2.90909
14 5NC1 NAG 2.95359
15 4NFE BEN 2.95359
16 2JK0 ASP 3.07692
17 5HVJ ANP 3.27273
18 2HY0 306 3.27273
19 5HTX ADP 3.27273
20 4XFR CIT 3.27273
21 2CDN ADP 3.48259
22 1YQC GLV 3.52941
23 3LL5 IP8 3.61446
24 4CIB 7UZ 3.63636
25 1RJW ETF 3.63636
26 2AIQ BEN 3.8961
27 6AC9 ANP 4
28 3DLS ADP 4
29 3K56 IS3 4.13534
30 1BGV GLU 4.36364
31 5F90 GLA GAL 4.48718
32 5F90 LMR 4.48718
33 1WHT BZS 4.57516
34 1ON3 MCA 4.72727
35 1ON3 DXX 4.72727
36 4HNN LYS 5.09091
37 2X1L MET 5.09091
38 4WZ6 ATP 5.09091
39 2HK9 ATR 5.09091
40 5OCQ CIT 5.26316
41 4CS9 AMP 5.29101
42 2ZL4 ALA ALA ALA ALA 5.61225
43 4BTV RB3 5.81395
44 1G51 AMP 5.81818
45 1VBH PEP 5.81818
46 4JGP PYR 5.99078
47 3G4Q MCH 6.16438
48 3DGY 2GP 6.18557
49 1TZD ADP 6.54545
50 1Z82 G3H 6.54545
51 2WEL K88 6.90909
52 4BCQ TJF 6.90909
53 2FKA BEF 6.97674
54 4K4D HFQ 7.29927
55 5TVI O8N 7.6087
56 2HIM ASP 8.36364
57 2HIM ASN 8.36364
58 2DPY ADP 8.72727
59 3H0L ADP 9.09091
60 4Y4V DAL 9.09091
61 5ODQ 9SB 9.09091
62 1M26 GAL A2G 9.77444
63 5KAX RHQ 10.241
64 6DWI HD4 10.3004
65 3VSV XYP 12.7273
66 4C2W ANP 13.4615
67 4RKC PMP 15.2727
68 1RGE 2GP 20.8333
69 4ZDC CO8 22.5455
70 1SG4 CO8 27.3077
71 4QIJ 1HA 29.8182
72 1WDK N8E 30.9091
73 4B3J COA 31.2727
74 2NP9 YE1 33.8182
75 4I42 1HA 34.9091
76 1DUB CAA 35.6322
77 4I4Z 2NE 36
78 2VSU ACO 36.7273
79 2VSS ACO 36.7273
80 2VSS V55 36.7273
81 1JXZ BCA 37.9182
82 5DUF G7A 38.0228
83 1NZY BCA 38.29
84 5JBX COA 42.1456
85 5JBX MLI 42.1456
86 5ZAI COA 47.8764
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: 45
This union binding pocket(no: 4) in the query (biounit: 4izc.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1MVQ MMA 1.69492
2 1V6A TRE 1.81818
3 3W6G FLC 1.85185
4 3FXU TSU 2.18182
5 3NOJ PYR 2.52101
6 4ETZ C2E 2.54545
7 1LVW TYD 2.90909
8 3SUC ATP 2.90909
9 2Z9I GLY ALA THR VAL 3.27273
10 1YQT ADP 3.27273
11 1A8U BEZ 3.27273
12 4HPP GLU 3.27273
13 4LHD GLY 3.63636
14 2XZ9 PYR 3.63636
15 5W5R PYR 3.63636
16 1A8S PPI 3.663
17 2WBV SIA 3.7037
18 4CU1 71S 4
19 3E7S AT2 4
20 1J2Z SOG 4.07407
21 5XH2 NPO 4.19847
22 3MI3 LYS 4.36364
23 2Z49 AMG 4.72727
24 2Z48 NGA 4.72727
25 3S5W NAP 4.72727
26 3AYI FAD 4.72727
27 3AYI HCI 4.72727
28 3P13 RIP 4.86111
29 4IEE AGS 5.09091
30 4YSX MLI 5.31915
31 1VBO MAN MAN MAN 5.36913
32 5H4S RAM 5.45455
33 4NDN PPK 5.45455
34 5JCJ 6JM 5.81818
35 3BMO AX4 5.81818
36 5JDI 6JO 5.81818
37 3PH4 AOS 7.69231
38 2GMV PEP 9.45455
39 1SQL GUN 9.58904
40 1EX7 5GP 11.2903
41 1YXM ADE 12.7273
42 5OKT 9XK 13.4545
43 2YLD CMO 14.1732
44 4LO2 GAL BGC 14.9091
45 2WDQ TEO 15.6364
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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