Receptor
PDB id Resolution Class Description Source Keywords
2WPX 2.31 Å EC: 2.3.1.- TANDEM GNAT PROTEIN FROM THE CLAVULANIC ACID BIOSYNTHESIS PATHWAY (WITH 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;
Valid;
Valid;
none;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
GOL A:1339;
B:1339;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WPX 2.31 Å EC: 2.3.1.- TANDEM GNAT PROTEIN FROM THE CLAVULANIC ACID BIOSYNTHESIS PATHWAY (WITH 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 2WPX - 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 2WPX - 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 2WPX - 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 : 2WPX; Ligand: ACO; Similar sites found: 116
This union binding pocket(no: 1) in the query (biounit: 2wpx.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4KVX ACO 0.000000007128 0.5712 None
2 1GXU 2HP 0.0009772 0.44875 None
3 4QM7 GTP 0.01107 0.40784 None
4 1QSM ACO 0.0000001099 0.53276 1.31579
5 4V3I ASP LEU THR ARG PRO 0.02364 0.40281 1.55642
6 3TO7 COA 0.00000207 0.49341 1.81159
7 1JJ7 ADP 0.002732 0.45631 1.92308
8 3ZJ0 ACO 0.00000001279 0.67095 1.94175
9 4AG5 ADP 0.01809 0.40819 2.0649
10 2VF7 ADP 0.00986 0.40615 2.0649
11 2ZW5 COA 0.00006659 0.45788 2.32558
12 3DC4 ADP 0.01386 0.4118 2.32558
13 4UWJ MYA 0.001355 0.48208 2.35988
14 4UWJ 7L5 0.001355 0.48208 2.35988
15 1RQH PYR 0.002217 0.45519 2.35988
16 5EW9 5VC 0.0361 0.4244 2.58303
17 1U0J ADP 0.00697 0.42206 2.62172
18 1J78 OLA 0.001169 0.47291 2.65487
19 4LOC OXM 0.002578 0.44228 2.65487
20 4M26 AKG 0.006403 0.43094 2.65487
21 3R96 ACO 0.0001415 0.50621 2.65957
22 3R96 AMP 0.0001415 0.50621 2.65957
23 4WZ6 ATP 0.004163 0.44181 2.75862
24 3WYJ H78 0.03413 0.41166 2.7668
25 3TE4 ACO 0.00001065 0.48702 2.7907
26 2X7I CIT 0.001535 0.44902 2.92208
27 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.001019 0.47956 2.92887
28 2WSA MYA 0.000153 0.54037 2.94985
29 2WSA 646 0.000153 0.54037 2.94985
30 4C2X NHW 0.00004338 0.53452 2.94985
31 3D2M COA 0.000002197 0.46321 2.94985
32 2OG2 MLI 0.005413 0.40322 2.94985
33 1I4D GDP 0.01807 0.40161 3.125
34 5MEX SZZ 0.02465 0.40036 3.41615
35 3W5J GDP 0.008215 0.42838 3.43137
36 4H6U ACO 0.0000005267 0.5441 3.5
37 2YNC YNC 0.00003441 0.53368 3.53982
38 2YNE YNE 0.0002494 0.53012 3.53982
39 2YNE NHW 0.0002494 0.53012 3.53982
40 4PPF FLC 0.0007851 0.48613 3.53982
41 5HGZ ACO 0.0000000004074 0.73844 3.7037
42 2FT0 ACO 0.002869 0.42257 3.83481
43 1OXV ANP 0.01524 0.40527 3.83481
44 4QC6 30N 0.00008659 0.45568 3.91061
45 2D2F ADP 0.0003487 0.50854 4
46 2WOR 2AN 0.007651 0.43233 4
47 5K04 COA 0.000001465 0.52242 4.11765
48 2ZR9 DTP 0.01348 0.40372 4.12979
49 2CBZ ATP 0.0071 0.43301 4.21941
50 3LN9 FLC 0.003624 0.44214 4.31655
51 3RC3 ANP 0.003843 0.4348 4.42478
52 2NCD ADP 0.01118 0.4195 4.42478
53 1TV5 N8E 0.02879 0.40308 4.42478
54 4XB4 45D 0.01748 0.40078 4.60526
55 4AVB ACO 0.0000004624 0.51604 4.71976
56 3TDC 0EU 0.0005349 0.50032 4.71976
57 4YRY FAD 0.02391 0.40656 5.07246
58 2VEZ G6P 0.0000001218 0.49659 5.26316
59 2VEZ ACO 0.0000006938 0.48073 5.26316
60 3EYK EYK 0.008299 0.43522 5.26316
61 5NGL NOJ BGC 0.01807 0.40161 5.30973
62 1BOB ACO 0.00000297 0.50357 5.3125
63 5J60 FAD 0.02368 0.405 5.3125
64 1N71 COA 0.00000001276 0.62129 5.55556
65 1I1D COA 0.0000003467 0.53618 5.59006
66 1I1D 16G 0.000003232 0.45583 5.59006
67 2E2R 2OH 0.02174 0.4009 5.7377
68 3SIX GDP 0.009467 0.40697 5.8997
69 3B6C SDN 0.004364 0.43723 5.98291
70 3B5J 12D 0.003013 0.44537 6.17284
71 3SXN COA 0.0000008505 0.53611 6.19469
72 1XP8 AGS 0.009329 0.41581 6.19469
73 2GUE NAG 0.02022 0.40778 6.55738
74 4KFU ACP 0.002639 0.45251 6.60377
75 2CNT COA 0.00000002082 0.65859 6.875
76 2VZZ SCA 0.00007763 0.42106 6.88073
77 5E5U MLI 0.01118 0.41179 7.03518
78 2JFZ DGL 0.04509 0.40308 7.05882
79 2JFZ 003 0.04555 0.40286 7.05882
80 2VBQ BSJ 0.000000007173 0.49857 7.27273
81 4XPL ACO 0.0001493 0.47453 7.36196
82 1JI0 ATP 0.01061 0.41768 7.5
83 4RI1 ACO 0.000008491 0.53421 7.52688
84 4R2I ANP 0.0001928 0.50566 7.61905
85 2Q4V ACO 0.00000004162 0.54679 7.66962
86 1YQT ADP 0.001777 0.46042 7.66962
87 5FVJ ACO 0.00000006271 0.53012 7.83133
88 3BOS CDP 0.0132 0.40414 7.85124
89 4B5P ACO 0.0000002364 0.61872 7.9646
90 1P0H COA 0.00000009017 0.68979 8.25959
91 1P0H ACO 0.00000009498 0.68979 8.25959
92 4PSW COA 0.00002412 0.51509 8.25959
93 4AG9 COA 0.000002308 0.58423 8.48485
94 2WHX ADP 0.01055 0.42038 8.55457
95 1PUA COA 0.00002271 0.49996 8.84956
96 3NHB ADP 0.003615 0.4446 9.14454
97 2B4D COA 0.00000007476 0.6249 9.35672
98 2B4B COA 0.000000161 0.57589 9.35672
99 2W58 ADP 0.006314 0.4363 9.43953
100 1BO4 COA 0.0000009817 0.60202 9.52381
101 2IL4 COA 0.00002528 0.51419 9.70874
102 5GK9 ACO 0.0000004596 0.60557 10
103 1KUV CA5 0.000007308 0.43768 10.628
104 1CJW COT 0.00001245 0.54233 13.253
105 1YRE COA 0.0001348 0.47646 14.2132
106 5H86 BCO 0.0000002084 0.62352 16.0714
107 1TIQ COA 0.00000000009835 0.76734 17.7778
108 1WWZ ACO 0.00000004884 0.52621 18.239
109 2JDC CAO 0.00000006889 0.51653 19.1781
110 4NSQ COA 0.0000003681 0.58818 20
111 1CM0 COA 0.00000007344 0.63628 22.619
112 4KOT CE3 0.0000002955 0.44882 24.0741
113 3F8K COA 0.0000003369 0.52735 24.375
114 5U98 1KX 0.02524 0.41516 27.2727
115 5L2J 70E 0.04616 0.40611 27.551
116 5L2J 6UL 0.04385 0.40611 27.551
Pocket No.: 2; Query (leader) PDB : 2WPX; Ligand: ACO; Similar sites found: 64
This union binding pocket(no: 2) in the query (biounit: 2wpx.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.0008655 0.479 None
2 2VWA PTY 0.01965 0.40989 None
3 3AQT RCO 0.01586 0.41506 1.63265
4 3RET SAL 0.01089 0.4022 1.9802
5 3RET PYR 0.01089 0.4022 1.9802
6 5U3B 7TD 0.01224 0.4035 2.00669
7 2Q8H TF4 0.004996 0.44594 2.0649
8 2XT3 ADP 0.01157 0.421 2.0649
9 3P3G 3P3 0.006602 0.41424 2.33333
10 3P3G UKW 0.006602 0.41424 2.33333
11 3BMN AX3 0.007352 0.40923 2.43056
12 2GBB CIT 0.005376 0.42961 2.5641
13 5FA6 NAP 0.0473 0.40712 2.65487
14 5FA6 FAD 0.04891 0.40588 2.65487
15 3KC1 2T6 0.006912 0.40039 2.65487
16 3I6B KDO 0.01291 0.41524 2.77778
17 1NF8 BOG 0.006993 0.43926 2.89855
18 4OKD GLC GLC GLC 0.02608 0.40518 2.94985
19 2P1C GG3 0.01428 0.40046 2.94985
20 2PRG BRL 0.007546 0.40216 2.95203
21 5V4R MGT 0.02856 0.40762 3.08642
22 4NV0 MG7 0.02245 0.40293 3.1348
23 3QCJ NX4 0.003354 0.42286 3.22581
24 5AZC PGT 0.0132 0.43676 3.24484
25 2FDW D3G 0.02071 0.40049 3.24484
26 2I0G I0G 0.0247 0.40776 3.50195
27 3HP9 CF1 0.01655 0.41202 3.53982
28 5W8E SXZ 0.01667 0.40216 3.61991
29 4IA6 EIC 0.02295 0.41034 4.12979
30 2GJ3 FAD 0.03399 0.4003 4.16667
31 4RW3 TDA 0.02426 0.42608 4.30464
32 5FAL COA 0.01714 0.42115 4.42478
33 5FAL SKT 0.01714 0.42115 4.42478
34 4ORM FMN 0.02291 0.41748 4.42478
35 4ORM 2V6 0.02291 0.41748 4.42478
36 4ORM ORO 0.02291 0.41748 4.42478
37 4YV5 SVR 0.02235 0.43748 4.91803
38 1M2Z BOG 0.04109 0.40856 5.05837
39 3ZCB ATP 0.007733 0.40905 5.60472
40 4XIZ LPP 0.01509 0.40301 5.71429
41 4LWU 20U 0.009678 0.40456 5.88235
42 2HHP FLC 0.002439 0.41432 5.8997
43 2BJ4 OHT 0.004556 0.40182 5.95238
44 4QVX 3CQ 0.004864 0.40047 5.98802
45 4ZOM 4Q3 0.01436 0.43168 6.22222
46 1A5V Y3 0.02451 0.40281 6.32911
47 4WGF HX2 0.00333 0.44182 6.34146
48 5AAV GW5 0.01758 0.41787 6.34921
49 2QE4 JJ3 0.01917 0.41385 6.45161
50 1FM9 570 0.01368 0.40256 6.72269
51 4OAS 2SW 0.008849 0.40635 7.29167
52 1SR7 MOF 0.0078 0.4149 7.33591
53 5B4B LP5 0.00702 0.4144 7.66129
54 5G5G FAD 0.02346 0.40314 7.9646
55 4I67 G G G RPC 0.009583 0.41277 8.04598
56 5IF4 6AK 0.01665 0.40539 8.1761
57 1GEG GLC 0.01388 0.42033 8.98438
58 4P6X HCY 0.01031 0.41059 9.01961
59 4MNS 2AX 0.0255 0.40556 9.43396
60 3KDU NKS 0.01009 0.42487 10.9145
61 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.00694 0.43909 12.9794
62 4O4Z N2O 0.004403 0.45298 14.9351
63 3TA2 AKG 0.004084 0.41389 18.6441
64 5OCA 9QZ 0.004651 0.46331 19.0476
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