-->
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 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: 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
APoc FAQ
Feedback