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Receptor
PDB id Resolution Class Description Source Keywords
4NV7 2.02 Å EC: 2.3.1.5 CRYSTAL STRUCTURE OF MESORHIZOBIUM LOTI ARYLAMINE N-ACETYLTR 1 IN COMPLEX WITH COA MESORHIZOBIUM LOTI TRANSFERASE ACETYLTRANSFERASETRANSFERASE
Ref.: INSIGHT INTO COFACTOR RECOGNITION IN ARYLAMINE N-ACETYLTRANSFERASE ENZYMES: STRUCTURE OF MESORHIZO ARYLAMINE N-ACETYLTRANSFERASE IN COMPLEX WITH COENZ ACTA CRYSTALLOGR.,SECT.D V. 71 266 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA B:301;
A:301;
Valid;
Valid;
none;
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
4NV7 2.02 Å EC: 2.3.1.5 CRYSTAL STRUCTURE OF MESORHIZOBIUM LOTI ARYLAMINE N-ACETYLTR 1 IN COMPLEX WITH COA MESORHIZOBIUM LOTI TRANSFERASE ACETYLTRANSFERASETRANSFERASE
Ref.: INSIGHT INTO COFACTOR RECOGNITION IN ARYLAMINE N-ACETYLTRANSFERASE ENZYMES: STRUCTURE OF MESORHIZO ARYLAMINE N-ACETYLTRANSFERASE IN COMPLEX WITH COENZ ACTA CRYSTALLOGR.,SECT.D V. 71 266 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4NV7 - 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 2 families.
1 4NV7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4NV7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 3LTW - HLZ C8 H8 N4 c1ccc2c(c1....
3 1W6F - ISZ C6 H5 N3 O [H]/N=N/C(....
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 : 4NV7; Ligand: COA; Similar sites found with APoc: 197
This union binding pocket(no: 1) in the query (biounit: 4nv7.bio3) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3WG3 A2G GAL NAG FUC None
2 1WW5 SGA BGC None
3 3CBC DBS None
4 2BOS GLA GAL GLC None
5 2BOS GLA GAL None
6 6B79 ORA None
7 4JH6 FCN None
8 4V2O CLQ None
9 3O0W MAN MAN MAN GLC 1.0989
10 5J75 6GQ 1.13636
11 3M3E GAL A2G NPO 1.24224
12 4MOB ADP 1.28205
13 1YKD CMP 1.60256
14 1UMZ BGC BGC XYS BGC XYS GAL 1.79856
15 4WOE ADP 1.92308
16 5O9W AKG 1.92308
17 5KWW 6YA 1.92308
18 2ATJ BHO 1.94805
19 6GW4 CHO 1.9544
20 3UW4 MAA CHG PRO 0DQ 2.17391
21 1OFL NGK GCD 2.24359
22 5L6G XYP 2.24359
23 5LUN OGA 2.24359
24 1I7M CG 2.24719
25 2HAW 2PN 2.26537
26 3NZ1 3NY 2.29885
27 1H5R THM 2.38908
28 2Z3U CRR 2.5641
29 2Z5Y HRM 2.5641
30 1MXG ACR 2.5641
31 5W1E PHB 2.5641
32 3ESS 18N 2.6087
33 2JIG PD2 2.67857
34 1U0A BGC BGC BGC BGC 2.80374
35 1QKQ MAN 2.8169
36 2VFT SOR 2.88462
37 4RF7 ARG 2.88462
38 1LSH PLD 2.88462
39 2I7N ACO 2.88462
40 5EO8 TFU 2.89389
41 2PCU ASP 2.95082
42 1I7E IBS 3.01887
43 1UYY BGC BGC 3.05344
44 5GLT BGC GAL NAG GAL 3.16901
45 1H8S AIC 3.1746
46 2IVD ACJ 3.20513
47 4COQ SAN 3.23887
48 4MPO AMP 3.26797
49 4X8D AVI 3.3557
50 3WV6 GAL GLC 3.37838
51 3WV6 GAL BGC 3.37838
52 2ZHL NAG GAL GAL NAG 3.37838
53 4X5S AZM 3.44828
54 1QY1 PRZ 3.44828
55 5MUA GAL 3.4965
56 6E08 NAP 3.52564
57 3CL7 HYN 3.52564
58 4HWT 1B2 3.52564
59 6BHQ NAG NAG FUL BMA MAN MAN NAG GAL 3.57143
60 2R0H CTO 3.65854
61 3WUD GLC GAL 3.67647
62 3VV1 GAL FUC 3.75
63 1UW1 ADP 3.75
64 4XMF HSM 3.80435
65 5VNF VAL THR SER VAL VAL 3.82166
66 5X7Q ACR 3.84615
67 4S00 AKR 3.84615
68 5M0T AKG 3.84615
69 5XEG AKG 3.8961
70 4YLZ LAT NAG GAL 3.92157
71 4NPL AKG 4
72 6GR0 F8W 4.02299
73 6GH9 MIX 4.16667
74 1H3F TYE 4.16667
75 2EV9 SKM 4.18251
76 3CF6 SP1 4.19162
77 3KYG 5GP 5GP 4.40529
78 5F6U 5VK 4.4586
79 4WCX MET 4.48718
80 4IAW LIZ 4.48718
81 3B6R CRN 4.48718
82 3B6R ADP 4.48718
83 5V1B 8UY 4.58333
84 5C9J DAO 4.62633
85 4TO8 FLC 4.79452
86 5KJW 53C 4.80769
87 6E1Q CFA 4.80769
88 5KEW 6SB 4.86111
89 4QPW XYP XYP XYP 4.92958
90 3KFF XBT 4.93827
91 3KFF ZBT 4.93827
92 3QH2 3NM 4.97738
93 4XCB AKG 4.98084
94 1Y2F WAI 5.03597
95 1W6P NDG GAL 5.22388
96 3OYW TDG 5.22388
97 1W6O LAT 5.22388
98 1GZW GAL BGC 5.22388
99 5OCG 9R5 5.29101
100 5TZO 7V7 5.31915
101 1OGZ EQU 5.6
102 2RHW C0E 5.65371
103 3L5R 47X 5.7377
104 6FA4 D1W 5.78035
105 1C1L GAL BGC 5.83942
106 2C3W GLC GLC GLC GLC 5.88235
107 1A78 TDG 5.97015
108 4K55 H6P 6.45161
109 6A63 LAT 6.52174
110 3WUC GLC GAL 6.56934
111 4P25 FUC GAL NAG FUC 6.62252
112 3PUR 2HG 6.62879
113 5EW9 5VC 6.64207
114 4XZ3 ACP 6.68103
115 3MF2 AMP 6.73077
116 4RDL FUC GAL NDG FUC 6.81818
117 1J3R 6PG 6.84211
118 5Y4R C2E 6.89655
119 4MTI 2DX 6.95652
120 5TUF TDC 7.05128
121 1F52 ADP 7.05128
122 1U6R ADP 7.05128
123 4YJK URA 7.14286
124 6DW2 HD4 7.173
125 3NV3 GAL NAG MAN 7.24638
126 3ZJX BOG 7.26644
127 3IWD M2T 7.35294
128 3A16 PXO 7.37179
129 2GC0 PAN 7.44681
130 4L80 OXL 7.47126
131 6FOF LAT 7.65306
132 1ELI PYC 7.69231
133 5HWV MBN 7.69231
134 1C9K 5GP 7.77778
135 2VDF OCT 7.90514
136 1TT8 PHB 7.92683
137 3JQ3 ADP 8.01282
138 4GKY MAN 8.04598
139 2AZ5 307 8.10811
140 5D9G GLU ASN LEU TYR PHE GLN 8.13008
141 1SLT NDG GAL 8.20895
142 5NFB 8VT 8.52273
143 2Z77 HE7 8.63309
144 3JU6 ANP 8.65385
145 3KYF 5GP 5GP 8.65801
146 3SAO DBH 8.75
147 5FPX GLY SER SER HIS HIS HIS HIS HIS 8.84956
148 5EJL C2E 8.87097
149 2G30 ALA ALA PHE 8.91473
150 2VQ5 HBA 8.95522
151 2RDE C2E 9.16335
152 4W9N TCL 9.29487
153 2D6M LBT 9.43396
154 2AG4 LP3 9.7561
155 2AG4 OLA 9.7561
156 1F9V ADP 9.9359
157 3W6X HZP 10.0437
158 4G7A AZM 10.0806
159 6EWZ APC 10.1266
160 2YIP YIO 10.1449
161 3QRC SCR 10.1911
162 4FFG 0U8 10.2564
163 4RYV ZEA 10.3226
164 5L2R MLA 10.5769
165 3NKS ACJ 11.5385
166 3H0L ADP 11.7021
167 5NLD LBT 12.2302
168 1A4R GNH 12.5654
169 1KGI T4A 12.5984
170 5H9P TD2 12.6582
171 5FUI APY 12.8788
172 5TVF CGQ 12.9412
173 2CDO GAL AAL GAL AAL GAL AAL 13.125
174 6CZI 38E 13.3929
175 4Y24 TD2 13.6364
176 6FLZ MMA 13.8889
177 1ULE GLA GAL NAG 14
178 4IEN GDP 14.1104
179 5H9Q TD2 14.1935
180 3ZXE PGZ 15.0376
181 2YMZ LAT 15.3846
182 5DG2 GAL GLC 16.2963
183 2P7Q GG6 16.5414
184 5B09 4MX 18.2692
185 4K6B GLU 18.6335
186 4WVW SLT 18.75
187 5T7I LAT NAG GAL 19.3548
188 1ZM1 BGC BGC BGC 19.5021
189 4M1U A2G MBG 20
190 2QL9 CIT 20.2312
191 1Y7P RIP 21.0762
192 4L4J NAG NAG BMA MAN NAG 21.267
193 4H2V AMP 21.8182
194 6GNO XDI 22.963
195 1WS4 AMG 23.3083
196 1UGW GAL 23.3083
197 1IS3 LAT 23.7037
Pocket No.: 2; Query (leader) PDB : 4NV7; Ligand: COA; Similar sites found with APoc: 38
This union binding pocket(no: 2) in the query (biounit: 4nv7.bio3) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 6FX2 FUC C4W NAG BMA MAN NAG GAL None
2 4OYA 1VE 0.961538
3 5HV7 RBL 1.6055
4 4YGF AZM 2.13675
5 1SDW IYT 2.24359
6 1LNX URI 2.46914
7 2VL1 GLY GLY 2.5641
8 5TVA COA 2.91667
9 5TV6 PML 2.91667
10 3CBG 4FE 3.01724
11 5HCN DAO 3.06513
12 4RD0 GDP 3.20513
13 2NSX IFM 3.20513
14 5TPV TYD 3.26797
15 1VJO PLP 3.84615
16 2X65 M1P 4.16667
17 2OVW CBI 4.16667
18 4B9E FAH 4.31894
19 5FPE 3TR 4.48718
20 1VRP ADP 4.48718
21 4DDY DN6 4.56274
22 3VSV XYP 4.80769
23 3O2K DST 4.80769
24 1KQW RTL 5.22388
25 5TCI MLI 5.43478
26 5DYO FLU 5.50459
27 2ZQO NGA 6.15385
28 1WYV PLP AOA 6.41026
29 5EZU MYR 6.74157
30 5INJ 6C7 8.01282
31 2VFK AMP 8.29268
32 5FU3 BGC BGC BGC 8.49057
33 3OID TCL 9.29487
34 1H8P PC 10.0917
35 5ODY 9SK 10.8696
36 5C5T AKG 14.9123
37 3QXV MTX 22.2222
38 1UGY GLA GLC 23.3083
Pocket No.: 3; Query (leader) PDB : 4NV7; 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: 3) in the query (biounit: 4nv7.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4NV7; 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: 4) in the query (biounit: 4nv7.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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