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Receptor
PDB id Resolution Class Description Source Keywords
2WPW 2.38 Å EC: 2.3.1.- TANDEM GNAT PROTEIN FROM THE CLAVULANIC ACID BIOSYNTHESIS PA (WITHOUT ACCOA) STREPTOMYCES CLAVULIGERUS TRANSFERASE ACETYL TRANSFERASE ANTIBIOTIC BIOSYNTHESIS
Ref.: CRYSTALLOGRAPHIC AND MASS SPECTROMETRIC ANALYSES OF GNAT PROTEIN FROM THE CLAVULANIC ACID BIOSYNTHESIS PROTEINS V. 78 1398 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:401;
B:401;
C:401;
D:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WPW 2.38 Å EC: 2.3.1.- TANDEM GNAT PROTEIN FROM THE CLAVULANIC ACID BIOSYNTHESIS PA (WITHOUT ACCOA) STREPTOMYCES CLAVULIGERUS TRANSFERASE ACETYL TRANSFERASE ANTIBIOTIC BIOSYNTHESIS
Ref.: CRYSTALLOGRAPHIC AND MASS SPECTROMETRIC ANALYSES OF GNAT PROTEIN FROM THE CLAVULANIC ACID BIOSYNTHESIS PROTEINS V. 78 1398 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 33 families.
1 2WPW - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 2WPW - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 2WPW - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 CAO 0.898305 0.934066
4 COS 0.898305 0.944444
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 CO6 0.885246 0.988636
9 1VU 0.885246 0.977528
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 MLC 0.870968 0.966292
13 BCO 0.870968 0.966292
14 1HE 0.870968 0.966667
15 3HC 0.870968 0.977273
16 IVC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 MCA 0.864 0.977528
19 COO 0.864 0.966292
20 COK 0.861789 0.944444
21 COA 0.857143 0.965909
22 SCA 0.857143 0.966292
23 0T1 0.857143 0.94382
24 DCA 0.855932 0.94382
25 CMC 0.854839 0.944444
26 30N 0.85124 0.885417
27 HGG 0.850394 0.966292
28 BYC 0.850394 0.966292
29 COW 0.850394 0.955556
30 IRC 0.850394 0.977273
31 1GZ 0.850394 0.955556
32 BCA 0.84375 0.955556
33 FAQ 0.84375 0.966292
34 2CP 0.84252 0.955556
35 A1S 0.84127 0.966292
36 ETB 0.840336 0.932584
37 GRA 0.837209 0.966292
38 HXC 0.837209 0.988764
39 AMX 0.836066 0.954545
40 TGC 0.830769 0.955556
41 SCO 0.829268 0.94382
42 CMX 0.829268 0.94382
43 2NE 0.824427 0.945055
44 1CZ 0.824427 0.955556
45 CO8 0.824427 0.988764
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 COF 0.821705 0.923913
49 3CP 0.821705 0.944444
50 2KQ 0.821705 0.988764
51 MYA 0.818182 0.988764
52 ST9 0.818182 0.988764
53 UCC 0.818182 0.988764
54 DCC 0.818182 0.988764
55 MFK 0.818182 0.988764
56 5F9 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 7L1 0.814516 1
60 WCA 0.80597 0.945055
61 CS8 0.80597 0.977778
62 SCD 0.804688 0.94382
63 MCD 0.80315 0.966292
64 CA6 0.80315 0.896907
65 HDC 0.8 0.988764
66 4KX 0.8 0.934783
67 CIC 0.796992 0.944444
68 NMX 0.796875 0.875
69 MRR 0.794118 0.988764
70 MRS 0.794118 0.988764
71 4CO 0.791045 0.934066
72 0FQ 0.791045 0.944444
73 CAJ 0.790698 0.944444
74 YNC 0.788321 0.955556
75 DAK 0.788321 0.934783
76 0ET 0.785185 0.966667
77 01A 0.785185 0.904255
78 8Z2 0.782609 0.977778
79 HFQ 0.781022 0.923913
80 1CV 0.779412 0.966292
81 YE1 0.778626 0.933333
82 NHM 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 NHW 0.773723 0.966667
85 CA8 0.766917 0.877551
86 F8G 0.762238 0.946237
87 1HA 0.760563 0.945055
88 NHQ 0.746479 0.955056
89 S0N 0.744526 0.923077
90 CCQ 0.744526 0.945652
91 01K 0.743056 0.966292
92 COT 0.737931 0.944444
93 CA3 0.727891 0.944444
94 UCA 0.721854 0.988764
95 CO7 0.713235 0.966292
96 CA5 0.703947 0.904255
97 93P 0.699346 0.934066
98 COD 0.692913 0.954545
99 93M 0.666667 0.934066
100 4BN 0.656627 0.946237
101 5TW 0.656627 0.946237
102 OXT 0.634731 0.946237
103 HMG 0.62585 0.933333
104 PLM COA 0.61745 0.955556
105 COA PLM 0.61745 0.955556
106 JBT 0.609195 0.926316
107 BSJ 0.594118 0.913979
108 PAP 0.577586 0.784091
109 ASP ASP ASP ILE CMC NH2 0.557576 0.902174
110 PPS 0.53719 0.729167
111 191 0.532895 0.877551
112 RFC 0.53125 0.966667
113 SFC 0.53125 0.966667
114 A3P 0.525862 0.772727
115 ACE SER ASP ALY THR NH2 COA 0.511111 0.923077
116 0WD 0.503497 0.763441
117 PTJ 0.462687 0.842697
118 3AM 0.461538 0.761364
119 3OD 0.451852 0.797753
120 A22 0.450382 0.786517
121 PUA 0.447368 0.793478
122 A2D 0.446281 0.775281
123 PAJ 0.443609 0.853933
124 SAP 0.440945 0.8
125 ATR 0.440945 0.772727
126 AGS 0.440945 0.8
127 OAD 0.437037 0.797753
128 ADP 0.435484 0.795455
129 A2R 0.431818 0.786517
130 BA3 0.427419 0.775281
131 NA7 0.426471 0.829545
132 9X8 0.426471 0.8
133 HEJ 0.425197 0.795455
134 ATP 0.425197 0.795455
135 B4P 0.424 0.775281
136 AP5 0.424 0.775281
137 ADQ 0.422222 0.777778
138 AQP 0.421875 0.795455
139 AR6 0.421875 0.775281
140 5FA 0.421875 0.795455
141 2A5 0.421875 0.818182
142 APR 0.421875 0.775281
143 48N 0.42069 0.802198
144 AN2 0.420635 0.786517
145 FYA 0.42029 0.786517
146 M33 0.417323 0.786517
147 SRP 0.413534 0.808989
148 ANP 0.412214 0.777778
149 YLB 0.412162 0.877778
150 FA5 0.411348 0.788889
151 YLP 0.410959 0.877778
152 ME8 0.410072 0.835165
153 AT4 0.409449 0.808989
154 APU 0.409396 0.76087
155 5AL 0.409091 0.786517
156 7D3 0.408 0.766667
157 F2R 0.407895 0.836957
158 NJP 0.407895 0.78022
159 AD9 0.407692 0.777778
160 25L 0.407143 0.786517
161 7D4 0.40625 0.766667
162 CA0 0.40625 0.777778
163 ATF 0.406015 0.769231
164 A A A 0.405797 0.786517
165 A2P 0.404762 0.761364
166 9ZA 0.404412 0.791209
167 8QN 0.404412 0.786517
168 9ZD 0.404412 0.791209
169 LAQ 0.40411 0.815217
170 NDP 0.403974 0.763441
171 ACP 0.403101 0.797753
172 ACQ 0.401515 0.797753
173 YAP 0.401408 0.78022
174 ATP A A A 0.401408 0.744444
175 TXA 0.4 0.788889
176 NB8 0.4 0.782609
177 PAX 0.4 0.768421
178 1ZZ 0.4 0.855556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WPW; Ligand: ACO; Similar sites found with APoc: 232
This union binding pocket(no: 1) in the query (biounit: 2wpw.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4KVX ACO None
2 1GXU 2HP None
3 3TA2 AKG None
4 4QM7 GTP None
5 5G57 6M5 1.17994
6 1QSM ACO 1.31579
7 4C2X NHW 1.47493
8 4WBD CIT 1.47493
9 3COB ADP 1.47493
10 3F3E LEU 1.47493
11 1JBW ACQ 1.47493
12 4V3I ASP LEU THR ARG PRO 1.55642
13 2R42 FPS 1.76991
14 2GKS ADP 1.76991
15 3TO7 COA 1.81159
16 1JJ7 ADP 1.92308
17 5X20 AOT 1.92308
18 3ZQE DXC 1.96721
19 1Q20 A3P 2.00669
20 1Q20 PLO 2.00669
21 3DC4 ADP 2.03488
22 2Q2Y MKR 2.0649
23 2Q2Y ADP 2.0649
24 2A2C ADP 2.0649
25 2A2C NG1 2.0649
26 4LY9 S6P 2.0649
27 4LY9 1YY 2.0649
28 4AG5 ADP 2.0649
29 3ZCN ATP 2.0649
30 3GD8 GOL 2.24215
31 5YGE ACO 2.29885
32 5YGE GLU 2.29885
33 4UWJ 7L5 2.35988
34 4UWJ MYA 2.35988
35 1W55 GPP 2.35988
36 1EWF PC1 2.35988
37 3EC1 GDP 2.35988
38 4HE2 AMP 2.35988
39 4TV1 36M 2.39044
40 4NTO 1PW 2.41546
41 4OHU NAD 2.42215
42 4OHU 2TK 2.42215
43 1U0J ADP 2.62172
44 1N71 COA 2.65487
45 1J78 OLA 2.65487
46 4M26 AKG 2.65487
47 4LOC OXM 2.65487
48 3U7Q HCA 2.65487
49 6F97 FAD 2.65487
50 5ZXD ATP 2.65487
51 3R96 ACO 2.65957
52 3R96 AMP 2.65957
53 4WZ6 ATP 2.75862
54 3TE4 ACO 2.7907
55 2HFP NSI 2.83688
56 2X7I CIT 2.92208
57 3D2M COA 2.94985
58 2WSA 646 2.94985
59 2WSA MYA 2.94985
60 4HDK 13X 2.94985
61 6C7D EOJ 2.94985
62 4DHY S41 2.94985
63 1RRC ADP 2.99003
64 4URN NOV 3.11111
65 1RL4 BL5 3.19149
66 3QCJ NX4 3.22581
67 4WZ8 3W7 3.24484
68 3UR0 SVR 3.24484
69 3NHB ADP 3.26797
70 2ZPT A3P 3.38983
71 3W5J GDP 3.43137
72 4H6U ACO 3.5
73 2Q4V ACO 3.52941
74 2YNE YNE 3.53982
75 2YNE NHW 3.53982
76 2YNC YNC 3.53982
77 4PPF FLC 3.53982
78 5C2H 4PX 3.53982
79 2AWN ADP 3.67454
80 1BZY IMU 3.68664
81 5NM7 GLY 3.7594
82 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.76569
83 1YQT ADP 3.83481
84 6BMS POV 3.83481
85 5YV5 ADP 3.83481
86 2CBZ ATP 3.83481
87 5ZQS XYP 3.83481
88 5LXT GTP 3.83481
89 1QH8 HCA 3.83481
90 3ZJ0 ACO 3.8835
91 4QC6 30N 3.91061
92 1G8S MET 3.91304
93 5UIV ADP 3.96476
94 2D2F ADP 4
95 2WOR 2AN 4
96 3CQL NDG 4.11523
97 5K04 COA 4.11765
98 6A20 ADP 4.12979
99 4DO1 ANN 4.12979
100 1B0U ATP 4.19847
101 5KTC FUH 4.25532
102 5KTC COA 4.25532
103 4RW3 SHV 4.30464
104 2BHW NEX 4.31034
105 1BOB ACO 4.375
106 3RC3 ANP 4.42478
107 2NCD ADP 4.42478
108 1TV5 N8E 4.42478
109 1ZGS XMM 4.42478
110 5W6Y TRP 4.43038
111 3E85 BSU 4.43038
112 3KA2 2NC 4.4335
113 4G86 BNT 4.57746
114 1FX8 BOG 4.62633
115 3WR7 COA 4.70588
116 4AVB ACO 4.71976
117 3G5N PB2 4.71976
118 5X3R 7Y3 4.71976
119 2PZE ATP 4.80349
120 1RJW ETF 5.01475
121 6G96 ACO 5.11364
122 1R0X ATP 5.24476
123 3EYK EYK 5.26316
124 3TDC 0EU 5.30973
125 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.30973
126 5TSH ADP 5.30973
127 5HGZ ACO 5.34979
128 4G31 0WH 5.35117
129 1DMH LIO 5.46624
130 1I1D COA 5.59006
131 1I1D 16G 5.59006
132 5KF9 ACO 5.60472
133 1IID NHM 5.60472
134 5KF9 COA 5.60472
135 5KF9 NAG 5.60472
136 3ZCB ATP 5.60472
137 4R57 ACO 5.68182
138 4U00 ADP 5.7377
139 2E2R 2OH 5.7377
140 1F9V ADP 5.8997
141 3SIX GDP 5.8997
142 5TIV A3P 5.92885
143 2FT0 ACO 5.95745
144 3B6C SDN 5.98291
145 5I8F ML1 6.06061
146 5IXK 6EW 6.14035
147 3B5J 12D 6.17284
148 3SXN COA 6.19469
149 1XP8 AGS 6.19469
150 5EW9 5VC 6.27306
151 5LX9 OLB 6.33803
152 5AAV GW5 6.34921
153 5HH0 COA 6.5
154 5E5U MLI 6.53266
155 4QVX 3CQ 6.58683
156 4KFU ACP 6.60377
157 2ZW5 COA 6.64452
158 4XU6 TDA 6.66667
159 2JFZ 003 6.66667
160 2JFZ DGL 6.66667
161 5MU6 MYA 6.78466
162 5MU6 KFK 6.78466
163 2CNT COA 6.875
164 2VZZ SCA 6.88073
165 3ZLR X0B 6.96203
166 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 7
167 1I0B PEL 7.37463
168 3H4S ADP 7.40741
169 1JI0 ATP 7.5
170 4RI1 ACO 7.52688
171 2ZFZ ARG 7.59494
172 4R2I ANP 7.61905
173 5B4B LP5 7.66129
174 2HHP FLC 7.66962
175 1N1G BCP 7.66962
176 5FVJ ACO 7.83133
177 3BOS CDP 7.85124
178 1XPJ TLA 7.93651
179 4B5P ACO 7.9646
180 1G3M A3P 8.16327
181 1G3M PCQ 8.16327
182 1P0H COA 8.25959
183 1P0H ACO 8.25959
184 4PSW COA 8.25959
185 4AG9 COA 8.48485
186 5TVJ COA 8.55457
187 5TVJ 7LF 8.55457
188 2WHX ADP 8.55457
189 1PUA COA 8.84956
190 1XX6 ADP 8.90052
191 1GEG GLC 8.98438
192 1IYK MYA 9.14454
193 5BYK A3P 9.26641
194 5BYK OAQ 9.26641
195 2B4B COA 9.35672
196 2B4D COA 9.35672
197 4MNS 2AX 9.43396
198 2W58 ADP 9.43953
199 1BO4 COA 9.52381
200 2IL4 COA 9.70874
201 2JEV NHQ 9.77011
202 3KPE TM3 9.80392
203 4XPL ACO 9.81595
204 5XXS COA 9.84848
205 5GK9 ACO 10
206 1KUV CA5 10.1449
207 4OGQ 7PH 10.625
208 2VBQ BSJ 10.9091
209 6BA2 7KM 11.2094
210 4DE3 DN8 11.2094
211 4DE2 DN3 11.2094
212 1V0C ACO 11.8812
213 1V0C KNC 11.8812
214 5LWY OLB 12.605
215 1CJW COT 12.6506
216 5LS7 ACO 13.1387
217 4CRZ ACO 13.1387
218 1YRE COA 13.7056
219 5WL1 D3D 14.1414
220 5WL1 CUY 14.1414
221 2Y69 CHD 15
222 5H86 BCO 16.0714
223 3K9U ACO 16.3522
224 3SCM LGN 17.1429
225 1TIQ COA 17.7778
226 1HBK COA 17.9775
227 1WWZ ACO 18.239
228 2JDC CAO 18.4932
229 4NSQ COA 20
230 1CM0 COA 22.619
231 4KOT CE3 24.0741
232 3F8K COA 25
Pocket No.: 2; Query (leader) PDB : 2WPW; Ligand: ACO; Similar sites found with APoc: 46
This union binding pocket(no: 2) in the query (biounit: 2wpw.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5URY PAM None
2 5YS9 FAD 1.47493
3 2WKQ GTP 1.50602
4 4YMU ATP 1.66667
5 5IN3 G1P 1.76991
6 4YJ1 ADP 2.0649
7 4LYA ATP 2.0649
8 2Q4W FAD 2.0649
9 1RE0 GDP 2.26244
10 1RQH PYR 2.35988
11 4EI7 GDP 2.35988
12 3KC1 2T6 2.65487
13 4J0Q GDP 2.65487
14 2P4Y C03 2.88809
15 1RX0 FAD 2.94985
16 1R9J TPP 2.94985
17 5NXX 3Q7 2.98507
18 1I4D GDP 3.125
19 2WJG GDP 3.19149
20 5FJJ MAN 3.24484
21 2CDN ADP 3.48259
22 1LVG ADP 3.53535
23 1OXV ANP 3.53982
24 4PVV HO4 3.7037
25 5IM3 DTP 4.12979
26 4IGH FMN 4.42478
27 4IGH ORO 4.42478
28 4IGH 1EA 4.42478
29 1UUO FMN 4.42478
30 1UUO ORO 4.42478
31 5TCI MLI 4.42478
32 5W8E SXZ 4.52489
33 5W8E ADE 4.52489
34 3HYW DCQ 4.71976
35 1SKQ GDP 4.71976
36 5XQL C2E 4.811
37 5U32 GDP 5.50847
38 3ENV ABF 5.53191
39 2G2Y MLI 5.60472
40 4B47 GDP 5.60472
41 5EXE 5SR 6.03175
42 1JGS SAL 6.52174
43 4WT2 3UD 6.66667
44 6DWI HD4 9.87124
45 2B99 RDL 10.2564
46 3BPX SAL 13.5135
Pocket No.: 3; Query (leader) PDB : 2WPW; Ligand: ACO; Similar sites found with APoc: 23
This union binding pocket(no: 3) in the query (biounit: 2wpw.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5AZC PGT 1
2 5YT0 GDP 2.0649
3 1PVN MZP 2.12766
4 4UTG ANP 2.35988
5 5M04 GDP 2.35988
6 3PQC GDP 2.5641
7 2OG2 MLI 2.94985
8 3LLI FAD 3.06513
9 4FC7 COA 3.2491
10 4FC7 NAP 3.2491
11 3B9Q MLI 3.31126
12 5GVR LMR 3.53982
13 3KDU NKS 4.33213
14 2ZR9 DTP 4.42478
15 6BSX E7S 4.49438
16 1G6H ADP 5.44747
17 3TK1 GDP 5.45455
18 3QBT GNP 5.71429
19 4IHQ ADP 5.8997
20 4WGF HX2 6.34146
21 1ZIN AP5 6.45161
22 1M7G AV2 7.58294
23 4KBS PX2 11.5044
Pocket No.: 4; Query (leader) PDB : 2WPW; Ligand: ACO; Similar sites found with APoc: 15
This union binding pocket(no: 4) in the query (biounit: 2wpw.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6ARJ SAH 1.76991
2 5Y9D FAD 2.0649
3 2RHW C0E 2.12014
4 5DN9 NAD 2.65487
5 1SVM ATP 2.65487
6 2VVG ADP 2.85714
7 4WOH 4NP 4.21687
8 3HW5 AMP 5.36398
9 1N62 MCN 5.42169
10 4D57 ARG AMP 5.60472
11 4CQE CQE 6.83453
12 6CS9 PIO 7.31707
13 1SR7 MOF 7.33591
14 4UUJ XA7 11.7117
15 1HBK MYR 17.9775
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