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Receptor
PDB id Resolution Class Description Source Keywords
3D2M 2.21 Å EC: 2.3.1.1 CRYSTAL STRUCTURE OF N-ACETYLGLUTAMATE SYNTHASE FROM NEISSER GONORRHOEAE COMPLEXED WITH COENZYME A AND L-GLUTAMATE NEISSERIA GONORRHOEAE PROTEIN-COA-GLU TERNARY COMPLEX TRANSFERASE
Ref.: MECHANISM OF ALLOSTERIC INHIBITION OF N-ACETYL-L-GL SYNTHASE BY L-ARGININE. J.BIOL.CHEM. V. 284 4873 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:437;
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
3D2M 2.21 Å EC: 2.3.1.1 CRYSTAL STRUCTURE OF N-ACETYLGLUTAMATE SYNTHASE FROM NEISSER GONORRHOEAE COMPLEXED WITH COENZYME A AND L-GLUTAMATE NEISSERIA GONORRHOEAE PROTEIN-COA-GLU TERNARY COMPLEX TRANSFERASE
Ref.: MECHANISM OF ALLOSTERIC INHIBITION OF N-ACETYL-L-GL SYNTHASE BY L-ARGININE. J.BIOL.CHEM. V. 284 4873 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3D2M - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2R8V - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3D2M - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2R8V - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3D2M - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2R8V - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
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 : 3D2M; 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: 1) in the query (biounit: 3d2m.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3D2M; Ligand: COA; Similar sites found with APoc: 216
This union binding pocket(no: 2) in the query (biounit: 3d2m.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4P7U 1PS None
2 1U0J ADP 1.1236
3 3R7F CP 1.31579
4 5XDR ADP 1.31579
5 4LOC OXM 1.53509
6 2DPY ADP 1.59817
7 2OG2 MLI 1.67131
8 1GOJ ADP 1.69014
9 2ZR9 DTP 1.7192
10 1IZC PYR 1.76991
11 4KFU ACP 1.88679
12 3COB ADP 1.89702
13 4R2I ANP 1.90476
14 4UWJ 7L5 1.9656
15 4UWJ MYA 1.9656
16 4UA3 COA 2.06186
17 2YNE YNE 2.08333
18 2YNE NHW 2.08333
19 2YNC YNC 2.08333
20 2WJG GDP 2.12766
21 1BG2 ADP 2.15385
22 4YJ1 ADP 2.19298
23 4MAF ADX 2.22772
24 5JH2 A2P 2.25806
25 1G6H ADP 2.33463
26 2NCD ADP 2.38095
27 2ZPA ACO 2.41228
28 4U9W COA 2.41546
29 4NTO 1PW 2.41546
30 4AG5 ADP 2.55102
31 4YDS ATP 2.63158
32 1B0U ATP 2.67176
33 5HCN DAO 2.68199
34 3EC1 GDP 2.71003
35 5KF9 ACO 2.7439
36 5KF9 NAG 2.7439
37 5KF9 COA 2.7439
38 4B47 GDP 2.75482
39 1IID NHM 2.8436
40 1YQT ADP 2.85088
41 4C2X NHW 2.92683
42 5ZXD ATP 2.9304
43 2WPW ACO 2.94985
44 2WPX ACO 2.94985
45 4JCA CIT 2.99401
46 4B5P ACO 3
47 4AG9 16G 3.0303
48 4AG9 COA 3.0303
49 4LIK CIT 3.06122
50 2GKS ADP 3.11355
51 2B99 RDL 3.20513
52 2VZZ SCA 3.21101
53 3RC3 ANP 3.28947
54 1IYK MYA 3.31633
55 5WHU SIA GAL GLC 3.3557
56 3LRE ADP 3.38028
57 2WSA MYA 3.42466
58 2WSA 646 3.42466
59 1F9V ADP 3.45821
60 1JJ7 ADP 3.46154
61 3B9Q MLI 3.64238
62 4G86 BNT 3.87324
63 1RQH PYR 3.94737
64 5UIV ADP 3.96476
65 2JEV NHQ 4.02299
66 3GD8 GOL 4.03587
67 5MU6 MYA 4.09207
68 5MU6 KFK 4.09207
69 2B4B COA 4.09357
70 2B4D COA 4.09357
71 4U00 ADP 4.09836
72 5HGZ ACO 4.11523
73 5JPH COA 4.16667
74 4KVL PLM 4.16667
75 3WXO NIZ 4.16667
76 3BIY 01K 4.21053
77 1RRC ADP 4.31894
78 5N17 8FK 4.34783
79 4ZNL BEF ADP 4.37956
80 1GXU 2HP 4.3956
81 3CZ7 ACO 4.3956
82 3I6B KDO 4.44444
83 3B5J 12D 4.52675
84 1R0X ATP 4.54545
85 2VVG ADP 4.57143
86 2Y65 ADP 4.65753
87 6BA2 7KM 4.74576
88 1BO4 COA 4.7619
89 5TSH ADP 4.82456
90 4DCT GDP 4.82456
91 4RI1 ACO 4.83871
92 4J0Q GDP 4.84988
93 3ZJ0 ACO 4.85437
94 4XPL ACO 4.90798
95 1M4I PAP 4.97238
96 1M4I COA 4.97238
97 1M4I KAN 4.97238
98 5TVJ COA 4.9763
99 5TVJ 7LF 4.9763
100 2ZW5 COA 4.98339
101 5HH0 COA 5
102 1TIQ COA 5
103 4QC6 30N 5.02793
104 2VOH CIT 5.09554
105 1XP8 AGS 5.19126
106 3SXN COA 5.21327
107 1XX6 ADP 5.2356
108 1Q19 SSC 5.26316
109 2X77 GDP 5.29101
110 1XVB BHL BHL 5.29412
111 3TO7 COA 5.43478
112 4H6U ACO 5.5
113 5E5U MLI 5.52764
114 3TE4 ACO 5.5814
115 1BOB ACO 5.625
116 1SVI GDP 5.64103
117 2BMR 3NT 5.6701
118 4PSW COA 5.67823
119 4R57 ACO 5.68182
120 3LN9 FLC 5.7554
121 4KVX ACO 5.76923
122 1KUV CA5 5.7971
123 4CRZ ACO 5.83942
124 3R96 AMP 5.85106
125 3R96 ACO 5.85106
126 4WZ6 ATP 5.86207
127 2ZFN ACO 5.92105
128 2J5V PCA 5.92105
129 2KIN ADP 6
130 3PQC GDP 6.15385
131 5URY PAM 6.16438
132 1GHE ACO 6.21469
133 5K04 COA 6.35965
134 5L3S G 6.37584
135 5KTC FUH 6.38298
136 5KTC COA 6.38298
137 1V0C ACO 6.43564
138 1V0C KNC 6.43564
139 3P2H NOO 6.46766
140 3UW4 MAA CHG PRO 0DQ 6.52174
141 2ZHZ ATP 6.55738
142 1T5C ADP 6.59026
143 3NHB ADP 6.86275
144 5XOY LYS 6.97051
145 1YRE COA 7.1066
146 1CJW COT 7.22892
147 2AWN ADP 7.34908
148 2W58 ADP 7.42574
149 4R3L COA 7.51445
150 3TW1 AHN 7.59494
151 6C0B MLI 7.67544
152 1P0H ACO 7.86164
153 1P0H COA 7.86164
154 1QSM ACO 7.89474
155 1JI0 ATP 7.91667
156 5GLN XYP XYP XYP 8.13953
157 2JDC CAO 8.21918
158 2Q4V ACO 8.23529
159 4L9Z OXL 8.25959
160 3W5J GDP 8.33333
161 2WHX ADP 8.33333
162 2XT3 ADP 8.72093
163 1OXV ANP 8.78187
164 4PPF FLC 8.85714
165 3VU2 CEX 8.99123
166 2NUO BGC 9.01639
167 2HYR BGC GLC 9.01639
168 2GUC MAN 9.01639
169 5G3L SIA 9.09091
170 1C5C TK4 9.34579
171 2D2F ADP 9.6
172 2CDN ADP 10.4478
173 4AVB ACO 10.5105
174 5XXS COA 10.6061
175 2QN6 GDP 10.7527
176 1FZQ GDP 11.0497
177 3WR7 COA 11.7647
178 1M26 GAL A2G 12.0301
179 1TOQ AMG 12.0301
180 1WS4 GYP 12.0301
181 2F7A BEZ 12.069
182 5W8E SXZ 12.2172
183 5W8E ADE 12.2172
184 2CNT COA 12.5
185 2IL4 COA 12.6214
186 1RE0 GDP 12.8049
187 1SKQ GDP 12.8736
188 6EDV COA 12.8866
189 1N71 COA 13.3333
190 1NU4 MLA 13.4021
191 2CBZ ATP 13.9241
192 2FT0 ACO 14.0426
193 6G96 ACO 14.2045
194 1S7N COA 14.2857
195 1I1D COA 15.528
196 1I1D 16G 15.528
197 2PZE ATP 16.1572
198 5FVJ ACO 16.2651
199 1WWZ ACO 16.3522
200 2VBQ BSJ 16.9697
201 5LS7 ACO 17.6471
202 5GK9 ACO 18
203 3H4S ADP 18.5185
204 4NSQ COA 20.5263
205 1LVG ADP 21.2121
206 3K9U ACO 22.0126
207 1CM0 COA 23.2143
208 4KOT CE3 24.6914
209 5H86 BCO 25.5952
210 1PUA COA 26.3804
211 1QSR ACO 26.5432
212 1Q2D COA 26.5432
213 1QSN COA 26.5432
214 1Q2C COA 26.5432
215 3F8K COA 32.5
216 5YV5 ADP 44.4444
Pocket No.: 3; Query (leader) PDB : 3D2M; 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: 3d2m.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3D2M; 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: 3d2m.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3D2M; 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: 5) in the query (biounit: 3d2m.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3D2M; 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: 6) in the query (biounit: 3d2m.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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