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Receptor
PDB id Resolution Class Description Source Keywords
2VAT 2.2 Å EC: 2.3.1.175 CRYSTAL STRUCTURE OF DEACETYLCEPHALOSPORIN C ACETYLTRANSFERA COMPLEX WITH COENZYME A ACREMONIUM CHRYSOGENUM ACETYL TRANSFERASE A/B- HYDROLASE FOLD TRANSFERASE ACYLTRANSFERASE ACETYL COENZYME A ANTIBIOTIC BIOSYNTHESISCEPHALOSPORIN BIOSYNTHESIS
Ref.: THE LAST STEP IN CEPHALOSPORIN C FORMATION REVEALED STRUCTURES OF DEACETYLCEPHALOSPORIN C ACETYLTRANSFE ACREMONIUM CHRYSOGENUM IN COMPLEXES WITH REACTION INTERMEDIATES. J.MOL.BIOL. V. 377 935 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1384;
B:1385;
C:1384;
D:1384;
E:1384;
F:1384;
G:1384;
H:1384;
I:1385;
J:1386;
K:1386;
L:1384;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
COA A:1383;
B:1383;
C:1383;
D:1383;
E:1383;
F:1383;
G:1383;
H:1383;
I:1383;
J:1385;
K:1385;
L:1383;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
GOL B:1384;
I:1384;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2VAT 2.2 Å EC: 2.3.1.175 CRYSTAL STRUCTURE OF DEACETYLCEPHALOSPORIN C ACETYLTRANSFERA COMPLEX WITH COENZYME A ACREMONIUM CHRYSOGENUM ACETYL TRANSFERASE A/B- HYDROLASE FOLD TRANSFERASE ACYLTRANSFERASE ACETYL COENZYME A ANTIBIOTIC BIOSYNTHESISCEPHALOSPORIN BIOSYNTHESIS
Ref.: THE LAST STEP IN CEPHALOSPORIN C FORMATION REVEALED STRUCTURES OF DEACETYLCEPHALOSPORIN C ACETYLTRANSFE ACREMONIUM CHRYSOGENUM IN COMPLEXES WITH REACTION INTERMEDIATES. J.MOL.BIOL. V. 377 935 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2VAT - COA C21 H36 N7 O16 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 1 families.
1 2VAT - COA C21 H36 N7 O16 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 1 families.
1 2VAT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COA; Similar ligands found: 211
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 AMX 0.871795 0.988235
7 30N 0.871795 0.913979
8 CAO 0.871795 0.965909
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 ACO 0.857143 0.965909
12 FCX 0.857143 0.94382
13 FAM 0.857143 0.954545
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 SOP 0.836066 0.977012
18 MCD 0.836066 0.954545
19 OXK 0.836066 0.977012
20 CA6 0.836066 0.885417
21 COK 0.836066 0.977012
22 CO6 0.829268 0.977012
23 NMX 0.829268 0.903226
24 1VU 0.829268 0.965909
25 CMC 0.829268 0.977012
26 CAJ 0.822581 0.954545
27 SCD 0.822581 0.976744
28 2MC 0.822581 0.934066
29 2CP 0.81746 0.965909
30 A1S 0.816 0.977012
31 3HC 0.816 0.988372
32 IVC 0.816 0.988372
33 1HE 0.816 0.955056
34 MLC 0.816 0.977012
35 BCO 0.816 0.977012
36 COD 0.810345 0.988235
37 COO 0.809524 0.977012
38 MCA 0.809524 0.965909
39 CAA 0.809524 0.988372
40 YE1 0.809524 0.965517
41 MC4 0.80315 0.923913
42 SCA 0.80315 0.977012
43 CA8 0.796875 0.885417
44 COF 0.796875 0.955056
45 BYC 0.796875 0.977012
46 COW 0.796875 0.965909
47 3CP 0.796875 0.977012
48 IRC 0.796875 0.988372
49 1GZ 0.796875 0.965909
50 HGG 0.796875 0.977012
51 2KQ 0.796875 0.955056
52 BCA 0.790698 0.965909
53 4CA 0.790698 0.965909
54 FAQ 0.790698 0.977012
55 HXC 0.784615 0.955056
56 GRA 0.784615 0.977012
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 2NE 0.772727 0.955056
60 1CZ 0.772727 0.965909
61 CO8 0.772727 0.955056
62 S0N 0.772727 0.954545
63 CIC 0.772727 0.977012
64 DCC 0.766917 0.955056
65 UCC 0.766917 0.955056
66 0FQ 0.766917 0.977012
67 MYA 0.766917 0.955056
68 ST9 0.766917 0.955056
69 4CO 0.766917 0.965909
70 5F9 0.766917 0.955056
71 MFK 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 WCA 0.755556 0.955056
75 CS8 0.755556 0.944444
76 UOQ 0.75 0.955056
77 NHW 0.75 0.955056
78 NHM 0.75 0.955056
79 4KX 0.75 0.944444
80 HDC 0.75 0.955056
81 MRR 0.744526 0.955056
82 MRS 0.744526 0.955056
83 HFQ 0.744526 0.955056
84 YNC 0.73913 0.965909
85 DAK 0.73913 0.944444
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 F8G 0.715278 0.913979
89 1HA 0.713287 0.955056
90 01K 0.708333 0.977012
91 COT 0.703448 0.977012
92 CCQ 0.695652 0.934066
93 CA3 0.693878 0.977012
94 7L1 0.692308 0.965909
95 CA5 0.671053 0.934066
96 UCA 0.666667 0.955056
97 93P 0.666667 0.965909
98 CO7 0.664234 0.977012
99 93M 0.64557 0.965909
100 OXT 0.634146 0.913979
101 5TW 0.607143 0.913979
102 4BN 0.607143 0.913979
103 PAP 0.603604 0.811765
104 JBT 0.598837 0.894737
105 BSJ 0.592814 0.944444
106 HMG 0.581081 0.943182
107 COA PLM 0.573333 0.922222
108 PLM COA 0.573333 0.922222
109 A3P 0.54955 0.8
110 PPS 0.547009 0.752688
111 ASP ASP ASP ILE CMC NH2 0.536585 0.932584
112 0WD 0.521739 0.788889
113 SFC 0.490683 0.955056
114 RFC 0.490683 0.955056
115 191 0.490196 0.865979
116 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
117 3AM 0.482143 0.788235
118 PTJ 0.48062 0.872093
119 4PS 0.477477 0.682353
120 A22 0.468254 0.813953
121 A2D 0.465517 0.802326
122 PUA 0.462585 0.820225
123 PAJ 0.460938 0.883721
124 ATR 0.459016 0.8
125 SAP 0.459016 0.806818
126 AGS 0.459016 0.806818
127 3OD 0.458015 0.825581
128 ADP 0.453782 0.823529
129 A2R 0.448819 0.813953
130 BA3 0.445378 0.802326
131 OAD 0.442748 0.825581
132 NA7 0.442748 0.858824
133 ATP 0.442623 0.823529
134 HEJ 0.442623 0.823529
135 AP5 0.441667 0.802326
136 B4P 0.441667 0.802326
137 AR6 0.439024 0.802326
138 APR 0.439024 0.802326
139 2A5 0.439024 0.847059
140 5FA 0.439024 0.823529
141 AQP 0.439024 0.823529
142 AN2 0.438017 0.813953
143 AT4 0.438017 0.816092
144 48N 0.435714 0.808989
145 M33 0.434426 0.813953
146 9X8 0.431818 0.806818
147 SRP 0.429688 0.837209
148 ANP 0.428571 0.804598
149 ADQ 0.427481 0.804598
150 YLB 0.426573 0.908046
151 YLP 0.425532 0.886364
152 5AL 0.425197 0.813953
153 7D3 0.425 0.793103
154 AD9 0.424 0.804598
155 APU 0.423611 0.786517
156 7D4 0.422764 0.793103
157 CA0 0.422764 0.804598
158 25L 0.422222 0.813953
159 ATF 0.421875 0.795455
160 F2R 0.421769 0.865169
161 NJP 0.421769 0.806818
162 A2P 0.421488 0.788235
163 A A A 0.421053 0.813953
164 8QN 0.419847 0.813953
165 PNS 0.419643 0.682353
166 ACP 0.419355 0.825581
167 NDP 0.417808 0.788889
168 ACQ 0.417323 0.825581
169 A1R 0.416667 0.882353
170 ATP A A A 0.416058 0.770115
171 A 0.415254 0.8
172 AMP 0.415254 0.8
173 1ZZ 0.414815 0.842697
174 NB8 0.414815 0.808989
175 TXA 0.414815 0.816092
176 FYA 0.414815 0.813953
177 DLL 0.413534 0.793103
178 00A 0.413534 0.758242
179 AHX 0.413534 0.829545
180 PAX 0.412903 0.793478
181 DQV 0.411348 0.813953
182 OMR 0.409722 0.853933
183 9ZD 0.409091 0.818182
184 25A 0.409091 0.802326
185 OOB 0.409091 0.793103
186 9ZA 0.409091 0.818182
187 NPW 0.408163 0.822222
188 6YZ 0.407692 0.825581
189 A A 0.407407 0.781609
190 WAQ 0.407407 0.860465
191 TAT 0.40625 0.816092
192 T99 0.40625 0.816092
193 AMO 0.406015 0.837209
194 4AD 0.406015 0.827586
195 A3R 0.406015 0.882353
196 FA5 0.405797 0.816092
197 YAP 0.405797 0.806818
198 B5Y 0.405797 0.786517
199 TXP 0.405405 0.829545
200 ABM 0.404959 0.781609
201 PRX 0.404762 0.825581
202 ME8 0.404412 0.842697
203 BIS 0.404412 0.818182
204 AFH 0.404255 0.78022
205 J7V 0.403846 0.778947
206 NAI 0.402778 0.777778
207 ODP 0.402685 0.78022
208 DAL AMP 0.401515 0.793103
209 AU1 0.4 0.804598
210 ADX 0.4 0.752688
211 SRA 0.4 0.784091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2VAT; Ligand: COA; Similar sites found with APoc: 67
This union binding pocket(no: 1) in the query (biounit: 2vat.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5ET3 60C None
2 5NNT DPV None
3 2GWH PCI 1.34228
4 1TV5 N8E 1.3544
5 5CC2 CKA 1.50943
6 5OLK DTP 1.62791
7 4WH9 3M8 1.63934
8 4RW3 PLM 1.65563
9 5AZC PGT 1.66667
10 3OKI OKI 1.71674
11 3O01 DXC 1.94805
12 6CB2 OLC 2.04778
13 4UCC ZKW 2.14592
14 3HP9 CF1 2.47748
15 4Q0A 4OA 2.64901
16 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 2.67686
17 4V3I ASP LEU THR ARG PRO 2.72374
18 1GEG GLC 2.73438
19 3E70 GDP 2.7439
20 1XZ3 ICF 2.87356
21 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.92887
22 1OUK 084 3.00546
23 1NU4 MLA 3.09278
24 3B9Z CO2 3.09278
25 3W5N RAM 3.15315
26 6CS8 F9Y 3.30033
27 5M37 9SZ 3.47826
28 5M36 9SZ 3.49345
29 3TL1 JRO 3.77358
30 1XX4 BAM 3.83142
31 3KP6 SAL 3.97351
32 6CGN DA 4.05405
33 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 4.08163
34 5LX9 OLB 4.22535
35 5IXK 6EW 4.38596
36 2A1L PCW 4.44444
37 5V4R MGT 4.72973
38 1ZPD CIT 4.95496
39 5W7B MYR 4.96454
40 4AIA ADK 5.85106
41 4WGF HX2 5.85366
42 3GF2 SAL 6.16438
43 2VWA PTY 6.93069
44 4OGQ 7PH 6.97674
45 1R6N 434 7.109
46 4I90 CHT 7.26073
47 5IM3 DTP 7.43243
48 2O1V ADP 7.65766
49 4R6W PC 7.75194
50 5OCA 9QZ 7.93651
51 5XJ7 87O 8.45771
52 6BR8 PGV 9.12698
53 3N7S 3N7 9.56522
54 5KAU RHQ 11.5152
55 1ZEI CRS 13.2075
56 5Z84 CHD 14.8936
57 5ZCO CHD 14.8936
58 5W97 CHD 14.8936
59 5C9J DAO 15.1515
60 5C1M OLC 20.8
61 5C1M CLR 20.8
62 5LWY OLB 21.4953
63 3RV5 DXC 24.7191
64 4ZGM 32M 32.2581
65 2Y69 CHD 32.5
66 5Y02 HBX 32.7103
67 3VRV YSD 46.1538
Pocket No.: 2; Query (leader) PDB : 2VAT; Ligand: COA; Similar sites found with APoc: 14
This union binding pocket(no: 2) in the query (biounit: 2vat.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4ORM 2V6 1.49626
2 4ORM FMN 1.49626
3 4ORM ORO 1.49626
4 5TO8 7FM 2.12766
5 2BCG GER 2.42718
6 6CHP F0Y 3.10559
7 1WTC ACP 4.95356
8 4JWK CTN 5.18135
9 1WHT BZS 5.22876
10 1U72 MTX 5.91398
11 1U72 NDP 5.91398
12 4OGQ 1O2 6.97674
13 2V5E SCR 9
14 3E8T UQ8 18.1818
Pocket No.: 3; Query (leader) PDB : 2VAT; Ligand: COA; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 2vat.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZED PNP 2.7027
2 3K5I ADP 3.22581
3 4F4S EFO 6.57895
4 1IUP ALQ 10.2837
Pocket No.: 4; Query (leader) PDB : 2VAT; Ligand: COA; Similar sites found with APoc: 4
This union binding pocket(no: 4) in the query (biounit: 2vat.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2Y9G LAT 6
2 2Y9G LBT 6
3 3HDY GDU 7.30479
4 2DYS PGV 14.8936
Pocket No.: 5; Query (leader) PDB : 2VAT; Ligand: COA; Similar sites found with APoc: 8
This union binding pocket(no: 5) in the query (biounit: 2vat.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3E7O 35F 2.5
2 3L9R L9R 4.24028
3 3L9R L9Q 4.24028
4 1T27 PCW 4.42804
5 4OMJ 2TX 4.67626
6 4MRP GSH 5.18018
7 1OLM VTQ 5.7072
8 3RUG DB6 16.1616
Pocket No.: 6; Query (leader) PDB : 2VAT; Ligand: COA; Similar sites found with APoc: 10
This union binding pocket(no: 6) in the query (biounit: 2vat.bio4) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1UDY CS8 2.52525
2 1UDY FAD 2.52525
3 1BGQ RDC 3.11111
4 1NF8 BOG 4.34783
5 2V58 LZJ 4.67706
6 2AX9 BHM 8.59375
7 4XU6 TDA 9.04762
8 4O4Z N2O 10.3896
9 5ZCO PGV 14.8936
10 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 15.3061
Pocket No.: 7; Query (leader) PDB : 2VAT; Ligand: COA; Similar sites found with APoc: 4
This union binding pocket(no: 7) in the query (biounit: 2vat.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 3UVD MB3 12.9032
2 5Z84 PGV 14.8936
3 5U98 1KX 15.1515
4 1UUY PPI 19.7605
Pocket No.: 8; Query (leader) PDB : 2VAT; Ligand: COA; Similar sites found with APoc: 2
This union binding pocket(no: 8) in the query (biounit: 2vat.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5XNA SHV 8.69565
2 5MWE TCE 25.9259
Pocket No.: 9; Query (leader) PDB : 2VAT; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 2vat.bio6) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2VAT; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 2vat.bio6) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2VAT; Ligand: COA; Similar sites found with APoc: 2
This union binding pocket(no: 11) in the query (biounit: 2vat.bio5) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3LN0 52B 3.82883
2 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 9.18367
Pocket No.: 12; Query (leader) PDB : 2VAT; Ligand: COA; Similar sites found with APoc: 6
This union binding pocket(no: 12) in the query (biounit: 2vat.bio5) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5DOZ NDP 1.77515
2 1FUR MLT 2.47748
3 4M5P MLA 4.914
4 5LV1 78T 6.78571
5 3BY9 SIN 6.92308
6 6ACS CIT 7.75194
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