Receptor
PDB id Resolution Class Description Source Keywords
2E1T 2.1 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF DENDRANTHEMA MORIFOLIUM DMAT COMPLEXED WITH MALONYL-COA CHRYSANTHEMUM X MORIFOLIUM BAHD SUPERFAMILY MALONYL-COA COMPLEX ACYL TRANSFERASE DENDRANTHEMA MORIFOLIUM DMAT
Ref.: STRUCTURAL AND MUTATIONAL STUDIES OF ANTHOCYANIN MALONYLTRANSFERASES ESTABLISH THE FEATURES OF BAHD ENZYME CATALYSIS J.BIOL.CHEM. V. 282 15812 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLC A:1001;
B:1002;
Valid;
Valid;
none;
none;
submit data
853.58 C24 H38 N7 O19 P3 S CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2E1T 2.1 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF DENDRANTHEMA MORIFOLIUM DMAT COMPLEXED WITH MALONYL-COA CHRYSANTHEMUM X MORIFOLIUM BAHD SUPERFAMILY MALONYL-COA COMPLEX ACYL TRANSFERASE DENDRANTHEMA MORIFOLIUM DMAT
Ref.: STRUCTURAL AND MUTATIONAL STUDIES OF ANTHOCYANIN MALONYLTRANSFERASES ESTABLISH THE FEATURES OF BAHD ENZYME CATALYSIS J.BIOL.CHEM. V. 282 15812 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 2E1T - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 2E1T - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 2E1T - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MLC; Similar ligands found: 173
No: Ligand ECFP6 Tc MDL keys Tc
1 MLC 1 1
2 CAA 0.912 0.988506
3 SCA 0.889764 1
4 1VU 0.888 0.966292
5 HGG 0.882812 1
6 BCO 0.874016 0.977273
7 3HC 0.874016 0.988506
8 IVC 0.874016 0.988506
9 1HE 0.874016 0.955556
10 ACO 0.870968 0.966292
11 GRA 0.869231 1
12 OXK 0.865079 1
13 TGC 0.862595 0.988636
14 3KK 0.857143 0.977273
15 CAO 0.854839 0.944444
16 COS 0.854839 0.955056
17 2MC 0.851562 0.934783
18 FAQ 0.847328 0.977273
19 CO6 0.84375 0.977273
20 CMC 0.84375 0.977273
21 HXC 0.840909 0.955556
22 MCA 0.838462 0.988636
23 SCO 0.833333 0.977012
24 CO8 0.828358 0.955556
25 FYN 0.828125 0.977012
26 COO 0.824427 0.977273
27 5F9 0.822222 0.955556
28 MYA 0.822222 0.955556
29 UCC 0.822222 0.955556
30 ST9 0.822222 0.955556
31 MFK 0.822222 0.955556
32 DCC 0.822222 0.955556
33 SOP 0.821705 0.955056
34 COK 0.821705 0.955056
35 CMX 0.818898 0.977012
36 YXS 0.818182 0.886598
37 YXR 0.818182 0.886598
38 2CP 0.818182 0.966292
39 MC4 0.818182 0.924731
40 COA 0.816 0.977012
41 0T1 0.816 0.954545
42 1CZ 0.814815 0.988636
43 DCA 0.814516 0.932584
44 BYC 0.81203 0.977273
45 1GZ 0.81203 0.966292
46 3CP 0.81203 0.977273
47 IRC 0.81203 0.988506
48 COW 0.81203 0.966292
49 2KQ 0.81203 0.977528
50 KFV 0.81203 0.895833
51 30N 0.811024 0.894737
52 CS8 0.810219 0.945055
53 BCA 0.80597 0.966292
54 HDC 0.804348 0.955556
55 A1S 0.80303 0.955056
56 ETB 0.8 0.9
57 FCX 0.79845 0.944444
58 AMX 0.796875 0.965517
59 SCD 0.795455 0.977012
60 YNC 0.792857 0.966292
61 CIC 0.788321 0.977273
62 2NE 0.788321 0.955556
63 COF 0.785185 0.934066
64 FAM 0.784615 0.933333
65 MCD 0.780303 0.955056
66 4CA 0.779412 0.944444
67 HAX 0.778626 0.933333
68 1CV 0.771429 1
69 WCA 0.771429 0.955556
70 CAJ 0.768657 0.955056
71 KGP 0.766917 0.886598
72 CA6 0.766917 0.867347
73 YZS 0.766917 0.886598
74 4KX 0.765957 0.945055
75 NMX 0.761194 0.884211
76 MRS 0.760563 0.955556
77 MRR 0.760563 0.955556
78 4CO 0.757143 0.944444
79 0FQ 0.757143 0.955056
80 DAK 0.755245 0.945055
81 J5H 0.755245 0.977273
82 0ET 0.751773 0.934066
83 01A 0.751773 0.913979
84 CCQ 0.75 0.934783
85 KGJ 0.75 0.875
86 8Z2 0.75 0.945055
87 CA8 0.746377 0.886598
88 SO5 0.744526 0.896907
89 YE1 0.744526 0.94382
90 LCV 0.744526 0.896907
91 NHW 0.741259 0.934066
92 UOQ 0.741259 0.934066
93 NHM 0.741259 0.934066
94 HFQ 0.736111 0.934066
95 KGA 0.733813 0.885417
96 1HA 0.72973 0.955556
97 NHQ 0.727891 0.965909
98 UCA 0.727273 0.955556
99 S0N 0.725352 0.955056
100 F8G 0.72 0.935484
101 01K 0.713333 0.955056
102 7L1 0.711111 0.966292
103 COT 0.708609 0.955056
104 CA3 0.688312 0.955056
105 CO7 0.683099 0.977273
106 CA5 0.677215 0.913979
107 93P 0.672956 0.966292
108 RMW 0.666667 0.955556
109 93M 0.662577 0.966292
110 COD 0.661654 0.965517
111 BUA COA 0.659722 0.94382
112 N9V 0.655405 0.944444
113 6NA COA 0.637584 0.923077
114 HMG 0.633333 0.965909
115 MYR COA 0.625 0.923077
116 EO3 COA 0.625 0.923077
117 DKA COA 0.625 0.923077
118 PLM COA 0.625 0.923077
119 DCR COA 0.625 0.923077
120 DAO COA 0.625 0.923077
121 X90 COA 0.625 0.923077
122 4BN 0.624277 0.914894
123 5TW 0.624277 0.914894
124 OXT 0.622093 0.914894
125 COA FLC 0.605634 0.943182
126 JBT 0.597765 0.915789
127 BSJ 0.573864 0.945055
128 ASP ASP ASP ILE NH2 CMC 0.556213 0.933333
129 PAP 0.54918 0.793103
130 RFC 0.512048 0.955556
131 SFC 0.512048 0.955556
132 PPS 0.511811 0.736842
133 MET VAL ASN ALA CMC 0.508197 0.912088
134 A3P 0.5 0.781609
135 ACE SER ASP ALY THR NH2 COA 0.494624 0.933333
136 0WD 0.493243 0.771739
137 ACE MET LEU GLY PRO NH2 COA 0.467005 0.912088
138 5AD NJS 0.463277 0.934783
139 PTJ 0.442857 0.873563
140 3AM 0.439024 0.770115
141 A22 0.430657 0.795455
142 PUA 0.43038 0.802198
143 A2D 0.425197 0.784091
144 PAJ 0.42446 0.885057
145 HQG 0.423358 0.816092
146 3OD 0.422535 0.827586
147 ATR 0.421053 0.781609
148 AGS 0.421053 0.808989
149 UBG 0.41954 0.826087
150 9BG 0.419355 0.771739
151 ADP 0.415385 0.804598
152 48N 0.413333 0.811111
153 A2R 0.413043 0.816092
154 8LE 0.411765 0.850575
155 NA7 0.408451 0.83908
156 OAD 0.408451 0.827586
157 BA3 0.407692 0.784091
158 ATP 0.406015 0.804598
159 HEJ 0.406015 0.804598
160 AP5 0.40458 0.784091
161 B4P 0.40458 0.784091
162 ADQ 0.404255 0.806818
163 AQP 0.402985 0.804598
164 2A5 0.402985 0.827586
165 5FA 0.402985 0.804598
166 AR6 0.402985 0.804598
167 APR 0.402985 0.804598
168 ME8 0.402778 0.844444
169 AN2 0.401515 0.795455
170 JNT 0.401408 0.827586
171 F2R 0.401274 0.866667
172 QA7 0.4 0.850575
173 8LQ 0.4 0.83908
Similar Ligands (3D)
Ligand no: 1; Ligand: MLC; 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 : 2E1T; Ligand: MLC; 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: 2e1t.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2E1T; Ligand: MLC; 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: 2e1t.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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