Receptor
PDB id Resolution Class Description Source Keywords
2WPW 2.38 Å EC: 2.3.1.- TANDEM GNAT PROTEIN FROM THE CLAVULANIC ACID BIOSYNTHESIS PATHWAY (WITHOUT ACCOA) STREPTOMYCES CLAVULIGERUS TRANSFERASE ACETYL TRANSFERASE ANTIBIOTIC BIOSYNTHESIS
Ref.: CRYSTALLOGRAPHIC AND MASS SPECTROMETRIC ANALYSES OF A TANDEM GNAT PROTEIN FROM THE CLAVULANIC ACID BIOSYNTHESIS PATHWAY. 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 PATHWAY (WITHOUT ACCOA) STREPTOMYCES CLAVULIGERUS TRANSFERASE ACETYL TRANSFERASE ANTIBIOTIC BIOSYNTHESIS
Ref.: CRYSTALLOGRAPHIC AND MASS SPECTROMETRIC ANALYSES OF A TANDEM GNAT PROTEIN FROM THE CLAVULANIC ACID BIOSYNTHESIS PATHWAY. 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 28 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 25 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 24 families.
1 2WPW - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 COS 0.898305 0.944444
4 CAO 0.898305 0.934066
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 1VU 0.885246 0.977528
9 CO6 0.885246 0.988636
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 IVC 0.870968 0.977273
13 1HE 0.870968 0.966667
14 MLC 0.870968 0.966292
15 BCO 0.870968 0.966292
16 3HC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 COO 0.864 0.966292
19 MCA 0.864 0.977528
20 COK 0.861789 0.944444
21 0T1 0.857143 0.94382
22 SCA 0.857143 0.966292
23 COA 0.857143 0.965909
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 IRC 0.850394 0.977273
29 BYC 0.850394 0.966292
30 COW 0.850394 0.955556
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 1CZ 0.824427 0.955556
44 CO8 0.824427 0.988764
45 2NE 0.824427 0.945055
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 2KQ 0.821705 0.988764
49 COF 0.821705 0.923913
50 3CP 0.821705 0.944444
51 UCC 0.818182 0.988764
52 ST9 0.818182 0.988764
53 DCC 0.818182 0.988764
54 MFK 0.818182 0.988764
55 5F9 0.818182 0.988764
56 MYA 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 WCA 0.80597 0.945055
60 CS8 0.80597 0.977778
61 SCD 0.804688 0.94382
62 CA6 0.80315 0.896907
63 MCD 0.80315 0.966292
64 4KX 0.8 0.934783
65 HDC 0.8 0.988764
66 CIC 0.796992 0.944444
67 NMX 0.796875 0.875
68 MRS 0.794118 0.988764
69 MRR 0.794118 0.988764
70 4CO 0.791045 0.934066
71 0FQ 0.791045 0.944444
72 CAJ 0.790698 0.944444
73 YNC 0.788321 0.955556
74 DAK 0.788321 0.934783
75 01A 0.785185 0.904255
76 0ET 0.785185 0.966667
77 8Z2 0.782609 0.977778
78 HFQ 0.781022 0.923913
79 1CV 0.779412 0.966292
80 YE1 0.778626 0.933333
81 NHM 0.773723 0.966667
82 NHW 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 CA8 0.766917 0.877551
85 1HA 0.760563 0.945055
86 NHQ 0.746479 0.955056
87 S0N 0.744526 0.923077
88 CCQ 0.744526 0.945652
89 01K 0.743056 0.966292
90 COT 0.737931 0.944444
91 CA3 0.727891 0.944444
92 UCA 0.721854 0.988764
93 CO7 0.713235 0.966292
94 CA5 0.703947 0.904255
95 93P 0.699346 0.934066
96 COD 0.692913 0.954545
97 93M 0.666667 0.934066
98 4BN 0.656627 0.946237
99 5TW 0.656627 0.946237
100 OXT 0.634731 0.946237
101 HMG 0.62585 0.933333
102 PLM COA 0.61745 0.955556
103 COA MYR 0.61745 0.955556
104 COA PLM 0.61745 0.955556
105 JBT 0.609195 0.926316
106 BSJ 0.594118 0.913979
107 PAP 0.577586 0.784091
108 PPS 0.53719 0.729167
109 191 0.532895 0.877551
110 RFC 0.53125 0.966667
111 SFC 0.53125 0.966667
112 A3P 0.525862 0.772727
113 ACE SER ASP ALY THR NH2 COA 0.505435 0.923077
114 0WD 0.503497 0.763441
115 PTJ 0.462687 0.842697
116 3AM 0.461538 0.761364
117 3OD 0.451852 0.797753
118 A22 0.450382 0.786517
119 PUA 0.447368 0.793478
120 A2D 0.446281 0.775281
121 PAJ 0.443609 0.853933
122 ATR 0.440945 0.772727
123 AGS 0.440945 0.8
124 SAP 0.440945 0.8
125 OAD 0.437037 0.797753
126 ADP 0.435484 0.795455
127 A2R 0.431818 0.786517
128 BA3 0.427419 0.775281
129 NA7 0.426471 0.829545
130 ATP 0.425197 0.795455
131 AP5 0.424 0.775281
132 B4P 0.424 0.775281
133 ADQ 0.422222 0.777778
134 5FA 0.421875 0.795455
135 AR6 0.421875 0.775281
136 APR 0.421875 0.775281
137 AQP 0.421875 0.795455
138 2A5 0.421875 0.818182
139 48N 0.42069 0.802198
140 AN2 0.420635 0.786517
141 FYA 0.42029 0.786517
142 M33 0.417323 0.786517
143 SRP 0.413534 0.808989
144 ANP 0.412214 0.777778
145 YLB 0.412162 0.877778
146 FA5 0.411348 0.788889
147 YLP 0.410959 0.877778
148 ME8 0.410072 0.835165
149 APU 0.409396 0.76087
150 5AL 0.409091 0.786517
151 7D3 0.408 0.766667
152 NJP 0.407895 0.78022
153 AD9 0.407692 0.777778
154 25L 0.407143 0.786517
155 7D4 0.40625 0.766667
156 CA0 0.40625 0.777778
157 ATF 0.406015 0.769231
158 A A A 0.405797 0.786517
159 A2P 0.404762 0.761364
160 8QN 0.404412 0.786517
161 LAQ 0.40411 0.815217
162 NDP 0.403974 0.763441
163 ACP 0.403101 0.797753
164 ACQ 0.401515 0.797753
165 YAP 0.401408 0.78022
166 ATP A A A 0.401408 0.744444
167 1ZZ 0.4 0.855556
168 PAX 0.4 0.768421
169 TXA 0.4 0.788889
170 NB8 0.4 0.782609
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WPW; Ligand: ACO; Similar sites found: 105
This union binding pocket(no: 1) in the query (biounit: 2wpw.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4KVX ACO 0.00000001341 0.68209 None
2 1GXU 2HP 0.002013 0.4204 None
3 3TA2 AKG 0.004996 0.41182 None
4 1QSM ACO 0.0000001618 0.632 1.31579
5 4C2X NHW 0.00006926 0.53048 1.47493
6 3F3E LEU 0.02385 0.40513 1.47493
7 1JBW ACQ 0.02032 0.40209 1.47493
8 2R42 FPS 0.005264 0.41469 1.76991
9 5BVE 4VG 0.04757 0.40469 1.76991
10 3TO7 COA 0.000002182 0.57742 1.81159
11 1Q20 PLO 0.01513 0.40938 2.00669
12 2Q2Y MKR 0.01171 0.42017 2.0649
13 2Q2Y ADP 0.01228 0.42017 2.0649
14 4AG5 ADP 0.02082 0.40292 2.0649
15 4UWJ MYA 0.001616 0.48249 2.35988
16 4UWJ 7L5 0.001616 0.48249 2.35988
17 1EWF PC1 0.007496 0.43161 2.35988
18 1N71 COA 0.000000008032 0.67717 2.65487
19 1J78 OLA 0.002493 0.44462 2.65487
20 3R96 AMP 0.0003154 0.49477 2.65957
21 3R96 ACO 0.0003154 0.49477 2.65957
22 4WZ6 ATP 0.00602 0.43082 2.75862
23 3WYJ H78 0.02673 0.42009 2.7668
24 3TE4 ACO 0.00002727 0.52256 2.7907
25 2HFP NSI 0.01242 0.40274 2.83688
26 2X7I CIT 0.002289 0.40785 2.92208
27 3D2M COA 0.000001367 0.59558 2.94985
28 4DHY S41 0.01342 0.4027 2.94985
29 1RL4 BL5 0.02071 0.40164 3.19149
30 3QCJ NX4 0.01248 0.40416 3.22581
31 2ZPT A3P 0.04157 0.40446 3.38983
32 4H6U ACO 0.0000007795 0.59032 3.5
33 2Q4V ACO 0.00000002988 0.66597 3.52941
34 2YNE NHW 0.00045 0.52177 3.53982
35 2YNE YNE 0.00045 0.52177 3.53982
36 2YNC YNC 0.00008235 0.52143 3.53982
37 4PPF FLC 0.001652 0.45923 3.53982
38 2CBZ ATP 0.00912 0.42386 3.83481
39 3ZJ0 ACO 0.00000001922 0.67212 3.8835
40 4QC6 30N 0.0001085 0.44663 3.91061
41 1G8S MET 0.01796 0.4061 3.91304
42 5HR5 FLC 0.0197 0.40273 3.9548
43 5K04 COA 0.000001363 0.51693 4.11765
44 4RW3 SHV 0.04587 0.40966 4.30464
45 1BOB ACO 0.000003786 0.49283 4.375
46 2NCD ADP 0.008432 0.42401 4.42478
47 1TV5 N8E 0.01755 0.41528 4.42478
48 4AVB ACO 0.0000006571 0.60144 4.71976
49 2VEZ G6P 0.0000002002 0.63688 5.26316
50 2VEZ ACO 0.0000008273 0.6058 5.26316
51 3TDC 0EU 0.0003221 0.5391 5.30973
52 5HGZ ACO 0.0000000002754 0.75708 5.34979
53 1I1D COA 0.0000004051 0.60859 5.59006
54 1I1D 16G 0.000004141 0.57678 5.59006
55 1IID NHM 0.001309 0.46847 5.60472
56 2E2R 2OH 0.02399 0.40196 5.7377
57 2FT0 ACO 0.00681 0.40374 5.95745
58 3SXN COA 0.000001855 0.57323 6.19469
59 5EW9 5VC 0.02679 0.43432 6.27306
60 5E5U MLI 0.006124 0.42746 6.53266
61 2ZW5 COA 0.00007223 0.50326 6.64452
62 2JFZ 003 0.04368 0.40661 6.66667
63 2JFZ DGL 0.0494 0.40384 6.66667
64 2CNT COA 0.00000005003 0.65024 6.875
65 2VZZ SCA 0.00007068 0.51521 6.88073
66 1JI0 ATP 0.0151 0.40794 7.5
67 4RI1 ACO 0.00000797 0.54197 7.52688
68 2ZFZ ARG 0.03746 0.40237 7.59494
69 4R2I ANP 0.0003141 0.4925 7.61905
70 5B4B LP5 0.01906 0.401 7.66129
71 5FVJ ACO 0.00000006573 0.52343 7.83133
72 4B5P ACO 0.0000009088 0.59958 7.9646
73 1G3M PCQ 0.02614 0.40318 8.16327
74 1P0H ACO 0.0000002801 0.67429 8.25959
75 1P0H COA 0.0000002667 0.67429 8.25959
76 4PSW COA 0.00003083 0.50759 8.25959
77 4AG9 COA 0.000005188 0.51177 8.48485
78 1PUA COA 0.00003723 0.50929 8.84956
79 1GEG GLC 0.01058 0.43788 8.98438
80 1IYK MYA 0.0001692 0.50061 9.14454
81 2B4D COA 0.00000007767 0.63271 9.35672
82 2B4B COA 0.0000001707 0.56635 9.35672
83 4MNS 2AX 0.02765 0.40978 9.43396
84 1BO4 COA 0.000002164 0.52637 9.52381
85 2IL4 COA 0.0000428 0.50129 9.70874
86 4XPL ACO 0.0001161 0.47365 9.81595
87 5GK9 ACO 0.0000009637 0.59839 10
88 1KUV CA5 0.00000909 0.56064 10.1449
89 4HIA FMN 0.01394 0.41333 10.2273
90 2VBQ BSJ 0.000000007284 0.7137 10.9091
91 1CJW COT 0.00002504 0.53451 12.6506
92 1YRE COA 0.0001358 0.48164 13.7056
93 5U98 1KX 0.02745 0.41636 14.1414
94 5L2J 6UL 0.04038 0.41079 14.2857
95 5L2J 70E 0.04248 0.41079 14.2857
96 2Y69 CHD 0.01741 0.4081 15
97 5H86 BCO 0.00000008608 0.64958 16.0714
98 3SCM LGN 0.0351 0.4089 17.1429
99 1TIQ COA 0.0000000001602 0.72545 17.7778
100 1WWZ ACO 0.00000006685 0.65471 18.239
101 2JDC CAO 0.00000006741 0.65454 18.4932
102 4NSQ COA 0.0000001925 0.59094 20
103 1CM0 COA 0.00000005618 0.63803 22.619
104 4KOT CE3 0.00000107 0.61524 24.0741
105 3F8K COA 0.0000004397 0.60696 25
Pocket No.: 2; Query (leader) PDB : 2WPW; Ligand: ACO; Similar sites found: 12
This union binding pocket(no: 2) in the query (biounit: 2wpw.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q4W FAD 0.023 0.40285 2.0649
2 4J0Q GDP 0.01762 0.40021 2.65487
3 1RX0 FAD 0.02425 0.40174 2.94985
4 2WJG GDP 0.01763 0.4002 3.19149
5 5FJJ MAN 0.01414 0.42966 3.24484
6 4PVV HO4 0.02824 0.40249 3.7037
7 4IGH FMN 0.04539 0.40873 4.42478
8 4IGH 1EA 0.04539 0.40873 4.42478
9 4IGH ORO 0.04539 0.40873 4.42478
10 1UUO ORO 0.04932 0.40132 4.42478
11 1W07 FAD 0.02652 0.4019 4.71976
12 1JGS SAL 0.002191 0.44898 6.52174
Pocket No.: 3; Query (leader) PDB : 2WPW; Ligand: ACO; Similar sites found: 5
This union binding pocket(no: 3) in the query (biounit: 2wpw.bio4) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3LLI FAD 0.01739 0.40027 3.06513
2 3B9Q MLI 0.006307 0.42007 3.31126
3 5GVR LMR 0.005795 0.41048 3.53982
4 3KDU NKS 0.02222 0.40663 4.33213
5 1ZIN AP5 0.03092 0.40055 6.45161
Pocket No.: 4; Query (leader) PDB : 2WPW; Ligand: ACO; Similar sites found: 4
This union binding pocket(no: 4) in the query (biounit: 2wpw.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2RHW C0E 0.01889 0.40119 2.12014
2 1N62 MCN 0.02431 0.40374 5.42169
3 4KFU ACP 0.0001487 0.40017 6.60377
4 4CQE CQE 0.02866 0.40025 6.83453
Feedback