Receptor
PDB id Resolution Class Description Source Keywords
4MFQ 2 Å EC: 2.3.1.- THE CRYSTAL STRUCTURE OF ACYLTRANSFERASE IN COMPLEX WITH COA TEICOPLANIN ACTINOPLANES TEICHOMYCETICUS GNAT ACYLTRANSFERASE ACYL-COA TRANSFERASE-ANTIBIOTIC COMP
Ref.: MULTIPLE COMPLEXES OF LONG ALIPHATIC N-ACYLTRANSFER TO SYNTHESIS OF 2,6-DIACYLATED/2-ACYL-SUBSTITUTED GLYCOPEPTIDE ANTIBIOTICS, EFFECTIVELY KILLING VANCOMYCIN-RESISTANT ENTEROCOCCUS J.AM.CHEM.SOC. V. 136 10989 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GHP 3MY 3FG GHP GHP OMY 3FG GCS NAG MAN DKA B:397;
 Valid;
 none;
 submit data
1879.68 n/a Clc1c...
SO4 A:402;
A:403;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
DAL B:505;
 Valid;
 none;
 submit data
89.093 C3 H7 N O2 C[C@H...
COA A:401;
 Valid;
 none;
 submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MFL 1.9 Å EC: 2.3.1.- THE CRYSTAL STRUCTURE OF ACYLTRANSFERASE IN COMPLEX WITH DEC AND TEI PSEUDOAGLYCONE ACTINOPLANES TEICHOMYCETICUS GNAT ACYLTRANSFERASE ACYL-COA TRANSFERASE-ANTIBIOTIC COMP
Ref.: MULTIPLE COMPLEXES OF LONG ALIPHATIC N-ACYLTRANSFER TO SYNTHESIS OF 2,6-DIACYLATED/2-ACYL-SUBSTITUTED GLYCOPEPTIDE ANTIBIOTICS, EFFECTIVELY KILLING VANCOMYCIN-RESISTANT ENTEROCOCCUS J.AM.CHEM.SOC. V. 136 10989 2014
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 4Q36 - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
2 4MFQ - DAL C3 H7 N O2 C[C@H](C(=....
3 4MFP - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 4MFK - MFK C31 H54 N7 O17 P3 S CCCCCCCCCC....
5 4Q38 - TEC C16 H31 N O6 CCCCCCCCCC....
6 4MFL - GHP 3MY 3FG GHP GHP OMY 3FG GCS NAG MAN n/a n/a
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 4Q36 - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
2 4MFQ - DAL C3 H7 N O2 C[C@H](C(=....
3 4MFP - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 4MFK - MFK C31 H54 N7 O17 P3 S CCCCCCCCCC....
5 4Q38 - TEC C16 H31 N O6 CCCCCCCCCC....
6 4MFL - GHP 3MY 3FG GHP GHP OMY 3FG GCS NAG MAN n/a n/a
7 4MFZ - MFK C31 H54 N7 O17 P3 S CCCCCCCCCC....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 4Q36 - CO8 C29 H50 N7 O17 P3 S CCCCCCCC(=....
2 4MFQ - DAL C3 H7 N O2 C[C@H](C(=....
3 4MFP - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 4MFK - MFK C31 H54 N7 O17 P3 S CCCCCCCCCC....
5 4Q38 - TEC C16 H31 N O6 CCCCCCCCCC....
6 4MFL - GHP 3MY 3FG GHP GHP OMY 3FG GCS NAG MAN n/a n/a
7 4MFZ - MFK C31 H54 N7 O17 P3 S CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GHP 3MY 3FG GHP GHP OMY 3FG GCS NAG MAN DKA; Similar ligands found: 5
Ligand no: 2; Ligand: DAL; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 DAL 1 1
2 ALA 1 1
3 VAL 0.611111 0.882353
4 ALO 0.578947 0.789474
5 THR 0.578947 0.789474
6 HGY 0.5625 0.666667
7 DBB 0.526316 0.75
8 AKB 0.526316 0.75
9 ABA 0.526316 0.75
10 SKG 0.52381 0.833333
11 ILE 0.5 0.714286
12 LEU 0.5 0.681818
13 NVA 0.434783 0.652174
14 VAH 0.434783 0.6
15 FLA 0.428571 0.636364
16 C2N 0.428571 0.636364
17 CYS 0.428571 0.608696
18 DCY 0.428571 0.608696
19 HL5 0.407407 0.6
20 SKJ 0.407407 0.652174
21 I2M 0.4 0.6
Ligand no: 3; Ligand: COA; Similar ligands found: 243
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 30N 0.871795 0.913979
7 CAO 0.871795 0.965909
8 AMX 0.871795 0.988235
9 SCO 0.864407 0.976744
10 CMX 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 FYN 0.842975 1
16 3KK 0.842975 0.977012
17 OXK 0.836066 0.977012
18 KGP 0.836066 0.885417
19 SOP 0.836066 0.977012
20 YZS 0.836066 0.885417
21 COK 0.836066 0.977012
22 MCD 0.836066 0.954545
23 CA6 0.836066 0.885417
24 1VU 0.829268 0.965909
25 CMC 0.829268 0.977012
26 CO6 0.829268 0.977012
27 NMX 0.829268 0.903226
28 CAJ 0.822581 0.954545
29 2MC 0.822581 0.934066
30 SCD 0.822581 0.976744
31 2CP 0.81746 0.965909
32 3HC 0.816 0.988372
33 KGJ 0.816 0.893617
34 A1S 0.816 0.977012
35 MLC 0.816 0.977012
36 BCO 0.816 0.977012
37 IVC 0.816 0.988372
38 1HE 0.816 0.955056
39 COD 0.810345 0.988235
40 CAA 0.809524 0.988372
41 MCA 0.809524 0.965909
42 SO5 0.809524 0.876289
43 YE1 0.809524 0.965517
44 COO 0.809524 0.977012
45 LCV 0.809524 0.876289
46 YXS 0.80315 0.885417
47 MC4 0.80315 0.923913
48 YXR 0.80315 0.885417
49 SCA 0.80315 0.977012
50 KGA 0.796875 0.884211
51 HGG 0.796875 0.977012
52 BYC 0.796875 0.977012
53 3CP 0.796875 0.977012
54 COW 0.796875 0.965909
55 CA8 0.796875 0.885417
56 1GZ 0.796875 0.965909
57 KFV 0.796875 0.894737
58 IRC 0.796875 0.988372
59 COF 0.796875 0.955056
60 2KQ 0.796875 0.955056
61 4CA 0.790698 0.965909
62 FAQ 0.790698 0.977012
63 BCA 0.790698 0.965909
64 HXC 0.784615 0.955056
65 GRA 0.784615 0.977012
66 1CV 0.781955 0.977012
67 TGC 0.778626 0.965909
68 1CZ 0.772727 0.965909
69 S0N 0.772727 0.954545
70 CO8 0.772727 0.955056
71 2NE 0.772727 0.955056
72 CIC 0.772727 0.977012
73 MYA 0.766917 0.955056
74 0FQ 0.766917 0.977012
75 DCC 0.766917 0.955056
76 5F9 0.766917 0.955056
77 UCC 0.766917 0.955056
78 MFK 0.766917 0.955056
79 ST9 0.766917 0.955056
80 4CO 0.766917 0.965909
81 01A 0.761194 0.934066
82 0ET 0.761194 0.955056
83 CS8 0.755556 0.944444
84 WCA 0.755556 0.955056
85 NHW 0.75 0.955056
86 HDC 0.75 0.955056
87 NHM 0.75 0.955056
88 4KX 0.75 0.944444
89 UOQ 0.75 0.955056
90 HFQ 0.744526 0.955056
91 MRS 0.744526 0.955056
92 MRR 0.744526 0.955056
93 J5H 0.73913 0.977012
94 YNC 0.73913 0.965909
95 DAK 0.73913 0.944444
96 COA FLC 0.736 0.965116
97 8Z2 0.733813 0.944444
98 NHQ 0.723404 0.988372
99 F8G 0.715278 0.913979
100 1HA 0.713287 0.955056
101 01K 0.708333 0.977012
102 COT 0.703448 0.977012
103 CCQ 0.695652 0.934066
104 CA3 0.693878 0.977012
105 7L1 0.692308 0.965909
106 RMW 0.682119 0.955056
107 CA5 0.671053 0.934066
108 93P 0.666667 0.965909
109 UCA 0.666667 0.955056
110 CO7 0.664234 0.977012
111 N9V 0.647887 0.922222
112 93M 0.64557 0.965909
113 OXT 0.634146 0.913979
114 4BN 0.607143 0.913979
115 5TW 0.607143 0.913979
116 BUA COA 0.605634 0.943182
117 PAP 0.603604 0.811765
118 JBT 0.598837 0.894737
119 BSJ 0.592814 0.944444
120 6NA COA 0.585034 0.922222
121 HMG 0.581081 0.943182
122 MYR COA 0.573333 0.922222
123 EO3 COA 0.573333 0.922222
124 DAO COA 0.573333 0.922222
125 DCR COA 0.573333 0.922222
126 X90 COA 0.573333 0.922222
127 DKA COA 0.573333 0.922222
128 PLM COA 0.573333 0.922222
129 A3P 0.54955 0.8
130 PPS 0.547009 0.752688
131 ASP ASP ASP ILE NH2 CMC 0.536585 0.932584
132 0WD 0.521739 0.788889
133 SFC 0.490683 0.955056
134 RFC 0.490683 0.955056
135 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
136 3AM 0.482143 0.788235
137 PTJ 0.48062 0.872093
138 MET VAL ASN ALA CMC 0.480447 0.932584
139 4PS 0.477477 0.682353
140 5AD NJS 0.47619 0.913043
141 A22 0.468254 0.813953
142 A2D 0.465517 0.802326
143 PUA 0.462585 0.820225
144 PAJ 0.460938 0.883721
145 HQG 0.460317 0.813953
146 ATR 0.459016 0.8
147 AGS 0.459016 0.806818
148 3OD 0.458015 0.825581
149 ADP 0.453782 0.823529
150 9BG 0.451389 0.788889
151 A2R 0.448819 0.813953
152 8LE 0.448 0.848837
153 ACE MET LEU GLY PRO NH2 COA 0.447917 0.932584
154 UBG 0.447853 0.844444
155 BA3 0.445378 0.802326
156 OAD 0.442748 0.825581
157 NA7 0.442748 0.858824
158 ATP 0.442623 0.823529
159 HEJ 0.442623 0.823529
160 AP5 0.441667 0.802326
161 B4P 0.441667 0.802326
162 5FA 0.439024 0.823529
163 2A5 0.439024 0.847059
164 APR 0.439024 0.802326
165 AR6 0.439024 0.802326
166 AQP 0.439024 0.823529
167 AT4 0.438017 0.816092
168 AN2 0.438017 0.813953
169 48N 0.435714 0.808989
170 JNT 0.435115 0.847059
171 M33 0.434426 0.813953
172 QA7 0.434109 0.848837
173 8LQ 0.434109 0.837209
174 9X8 0.431818 0.806818
175 SRP 0.429688 0.837209
176 ANP 0.428571 0.804598
177 ADQ 0.427481 0.804598
178 YLB 0.426573 0.908046
179 YLP 0.425532 0.886364
180 5AL 0.425197 0.813953
181 7D3 0.425 0.793103
182 AD9 0.424 0.804598
183 APU 0.423611 0.786517
184 CA0 0.422764 0.804598
185 7D4 0.422764 0.793103
186 25L 0.422222 0.813953
187 ATF 0.421875 0.795455
188 F2R 0.421769 0.865169
189 NJP 0.421769 0.806818
190 A2P 0.421488 0.788235
191 8QN 0.419847 0.813953
192 PNS 0.419643 0.682353
193 ACP 0.419355 0.825581
194 KG4 0.419355 0.804598
195 8LH 0.418605 0.837209
196 J4G 0.41791 0.848837
197 NDP 0.417808 0.788889
198 ACQ 0.417323 0.825581
199 A1R 0.416667 0.882353
200 ATP A 0.416058 0.770115
201 ATP A A A 0.416058 0.770115
202 AMP 0.415254 0.8
203 A 0.415254 0.8
204 1ZZ 0.414815 0.842697
205 TXA 0.414815 0.816092
206 FYA 0.414815 0.813953
207 NB8 0.414815 0.808989
208 00A 0.413534 0.758242
209 DLL 0.413534 0.793103
210 AHX 0.413534 0.829545
211 PAX 0.412903 0.793478
212 DQV 0.411348 0.813953
213 OMR 0.409722 0.853933
214 9ZD 0.409091 0.818182
215 25A 0.409091 0.802326
216 9ZA 0.409091 0.818182
217 OOB 0.409091 0.793103
218 NPW 0.408163 0.822222
219 6YZ 0.407692 0.825581
220 WAQ 0.407407 0.860465
221 TAT 0.40625 0.816092
222 T99 0.40625 0.816092
223 4AD 0.406015 0.827586
224 AMO 0.406015 0.837209
225 A3R 0.406015 0.882353
226 B5Y 0.405797 0.786517
227 FA5 0.405797 0.816092
228 KMQ 0.405797 0.795455
229 TXP 0.405405 0.829545
230 45A 0.404959 0.781609
231 ABM 0.404959 0.781609
232 PRX 0.404762 0.825581
233 ME8 0.404412 0.842697
234 BIS 0.404412 0.818182
235 AFH 0.404255 0.78022
236 J7V 0.403846 0.778947
237 LQJ 0.402878 0.781609
238 NAI 0.402778 0.777778
239 ODP 0.402685 0.78022
240 DAL AMP 0.401515 0.793103
241 SRA 0.4 0.784091
242 ADX 0.4 0.752688
243 AU1 0.4 0.804598
Similar Ligands (3D)
Ligand no: 1; Ligand: GHP 3MY 3FG GHP GHP OMY 3FG GCS NAG MAN DKA; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: DAL; Similar ligands found: 321
No: Ligand Similarity coefficient
1 PYR 1.0000
2 OXD 1.0000
3 HBS 1.0000
4 ALQ 1.0000
5 LAC 1.0000
6 2OP 1.0000
7 NIS 1.0000
8 OXM 1.0000
9 BUO 1.0000
10 PYM 1.0000
11 OXL 1.0000
12 5Y9 1.0000
13 HBR 0.9996
14 NAK 0.9981
15 TF4 0.9854
16 03W 0.9826
17 DGY 0.9826
18 HIU 0.9804
19 2RA 0.9785
20 DSN 0.9783
21 GLY 0.9737
22 1AC 0.9737
23 DXX 0.9720
24 AOA 0.9683
25 FAH 0.9678
26 KG7 0.9675
27 DE2 0.9655
28 GLV 0.9655
29 HUI 0.9649
30 F50 0.9635
31 PPI 0.9624
32 BU4 0.9623
33 F3V 0.9621
34 2KT 0.9618
35 NIE 0.9617
36 3OH 0.9614
37 HVB 0.9613
38 GOA 0.9609
39 3MT 0.9605
40 DMI 0.9602
41 AGU 0.9596
42 HAE 0.9592
43 MB3 0.9590
44 ALF 0.9584
45 39J 0.9581
46 BAL 0.9574
47 TAY 0.9560
48 3PY 0.9560
49 MGX 0.9558
50 SMB 0.9557
51 BUA 0.9554
52 MLA 0.9550
53 NHY 0.9541
54 SER 0.9540
55 MMZ 0.9540
56 B20 0.9537
57 SAR 0.9537
58 3ZS 0.9530
59 DTI 0.9529
60 BAQ 0.9528
61 4AX 0.9528
62 BNZ 0.9520
63 2AI 0.9520
64 HOW 0.9518
65 AKR 0.9512
66 0PY 0.9507
67 3TR 0.9506
68 BMD 0.9503
69 9A4 0.9502
70 P1R 0.9496
71 1MZ 0.9494
72 61G 0.9482
73 KSW 0.9479
74 HSL 0.9476
75 BUQ 0.9475
76 3HR 0.9470
77 GBL 0.9469
78 PPF 0.9461
79 TSZ 0.9460
80 A3B 0.9457
81 PHZ 0.9455
82 NMU 0.9452
83 6SP 0.9444
84 2A3 0.9442
85 MR3 0.9438
86 2MZ 0.9433
87 5MP 0.9433
88 4MZ 0.9433
89 MLI 0.9432
90 HLT 0.9423
91 R3W 0.9422
92 3HL 0.9420
93 1CB 0.9419
94 PXO 0.9406
95 ATO 0.9401
96 BRP 0.9398
97 MLM 0.9389
98 3GR 0.9387
99 ATQ 0.9374
100 3BB 0.9373
101 PZO 0.9364
102 XAP 0.9360
103 EGD 0.9351
104 9PO 0.9348
105 C5J 0.9346
106 2A1 0.9342
107 AMT 0.9339
108 ETF 0.9338
109 HV2 0.9331
110 BUB 0.9327
111 LGA 0.9327
112 GOL 0.9326
113 TRI 0.9326
114 IPH 0.9322
115 HYN 0.9320
116 HRZ 0.9317
117 IMD 0.9307
118 HUH 0.9302
119 L60 0.9299
120 MEU 0.9296
121 DMG 0.9291
122 7EX 0.9288
123 5KX 0.9286
124 MTG 0.9286
125 SLP 0.9282
126 V1L 0.9280
127 MRY 0.9279
128 CP2 0.9259
129 23W 0.9256
130 4AP 0.9255
131 76X 0.9251
132 2AP 0.9248
133 BXA 0.9247
134 A2Q 0.9245
135 L89 0.9245
136 2IM 0.9245
137 J3K 0.9244
138 MZY 0.9241
139 3AP 0.9241
140 IVA 0.9241
141 93Q 0.9237
142 MBN 0.9235
143 HVK 0.9224
144 CHT 0.9224
145 CAQ 0.9223
146 JZ6 0.9221
147 JZ0 0.9220
148 TCV 0.9217
149 DTL 0.9217
150 2HA 0.9216
151 GXV 0.9215
152 AAE 0.9215
153 FP2 0.9215
154 OXE 0.9212
155 1AN 0.9208
156 1BP 0.9201
157 E60 0.9199
158 2AF 0.9199
159 8CL 0.9199
160 WOT 0.9198
161 LER 0.9196
162 24T 0.9194
163 93B 0.9193
164 GXE 0.9189
165 938 0.9185
166 8LG 0.9174
167 XIX 0.9172
168 92Z 0.9163
169 HAI 0.9163
170 HHN 0.9161
171 CXL 0.9158
172 CYH 0.9158
173 4XX 0.9158
174 192 0.9154
175 PIH 0.9148
176 3CL 0.9145
177 MZ0 0.9137
178 2CH 0.9127
179 ES3 0.9120
180 ITU 0.9118
181 J1Z 0.9117
182 HTS 0.9104
183 BEW 0.9103
184 YAN 0.9101
185 TTO 0.9101
186 FW5 0.9098
187 PRI 0.9095
188 BYZ 0.9094
189 CEJ 0.9090
190 TMZ 0.9089
191 1SP 0.9078
192 P2D 0.9078
193 DCD 0.9075
194 280 0.9060
195 HSW 0.9056
196 DPR 0.9054
197 3ZQ 0.9049
198 FMS 0.9044
199 8FH 0.9040
200 6X8 0.9034
201 HGW 0.9030
202 PYZ 0.9029
203 2HE 0.9020
204 278 0.9020
205 SSN 0.9015
206 LG3 0.9014
207 PRS 0.9011
208 RCO 0.9007
209 D2P 0.9005
210 NVI 0.9002
211 CYT 0.9000
212 BAE 0.8996
213 40O 0.8994
214 HPY 0.8988
215 26D 0.8987
216 URA 0.8985
217 8GF 0.8978
218 TAU 0.8978
219 TFS 0.8978
220 TFB 0.8976
221 8X3 0.8973
222 TMT 0.8967
223 DUC 0.8963
224 2HP 0.8953
225 CRS 0.8952
226 25T 0.8952
227 ETM 0.8952
228 RP7 0.8952
229 LG5 0.8951
230 285 0.8943
231 H3M 0.8942
232 TAN 0.8939
233 4DX 0.8938
234 CNH 0.8918
235 BVF 0.8917
236 DTU 0.8914
237 HCS 0.8913
238 VSO 0.8912
239 PRO 0.8903
240 B3R 0.8902
241 FOA 0.8901
242 2PC 0.8899
243 P7I 0.8895
244 3CH 0.8887
245 1DH 0.8884
246 FCN 0.8880
247 ODV 0.8877
248 CIG 0.8874
249 PUT 0.8874
250 HSE 0.8865
251 03S 0.8862
252 IQ0 0.8861
253 JBN 0.8858
254 DTT 0.8853
255 KIV 0.8851
256 PYC 0.8849
257 M3T 0.8845
258 BVG 0.8844
259 MMU 0.8837
260 MSF 0.8836
261 HHQ 0.8835
262 TBU 0.8834
263 POA 0.8828
264 HGQ 0.8826
265 ICN 0.8825
266 MAK 0.8816
267 TB0 0.8814
268 2EZ 0.8810
269 9X7 0.8799
270 TMO 0.8791
271 YHO 0.8785
272 4H2 0.8782
273 BVC 0.8780
274 DCL 0.8770
275 ICC 0.8767
276 RSF 0.8767
277 NCM 0.8767
278 PAE 0.8755
279 HVQ 0.8754
280 9YL 0.8736
281 IDH 0.8730
282 1XX 0.8730
283 EDO 0.8723
284 FUS 0.8721
285 TP5 0.8718
286 FPO 0.8717
287 CP 0.8703
288 BF4 0.8702
289 GB 0.8702
290 3SY 0.8701
291 NOE 0.8695
292 SIN 0.8675
293 OSM 0.8668
294 284 0.8667
295 ECE 0.8667
296 2PA 0.8666
297 MMQ 0.8664
298 282 0.8660
299 4JN 0.8660
300 PO4 0.8656
301 SYN 0.8652
302 4CH 0.8648
303 2MH 0.8646
304 URF 0.8645
305 BML 0.8603
306 BRJ 0.8595
307 4JU 0.8592
308 1DU 0.8589
309 PCR 0.8580
310 TZZ 0.8575
311 NEQ 0.8575
312 HQE 0.8570
313 WBU 0.8567
314 ACT 0.8567
315 25R 0.8560
316 PXY 0.8550
317 DA1 0.8550
318 PLQ 0.8530
319 PYG 0.8523
320 LG4 0.8518
321 4HS 0.8510
Ligand no: 3; Ligand: COA; 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 : 4MFL; Ligand: MFK; 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: 4mfl.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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