Receptor
PDB id Resolution Class Description Source Keywords
1MBZ 2.47 Å EC: 3.-.-.- BETA-LACTAM SYNTHETASE WITH TRAPPED INTERMEDIATE STREPTOMYCES CLAVULIGERUS CLAVULANIC ACID ASPARAGINE SYNTHETASE BETA-LACTAM SYNTHETACARBOXYETHYL ARGININE DEOXYGUANIDINOPROCLAVAMINIC ACID HY
Ref.: THE CATALYTIC CYCLE OF BETA -LACTAM SYNTHETASE OBSE X-RAY CRYSTALLOGRAPHIC SNAPSHOTS PROC.NATL.ACAD.SCI.USA V. 99 14752 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:607;
B:605;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IOT A:606;
B:603;
Valid;
Valid;
none;
none;
submit data
561.443 C18 H28 N9 O10 P c1nc(...
MG A:603;
A:604;
B:601;
B:602;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
POP A:605;
B:604;
Invalid;
Invalid;
none;
none;
submit data
175.959 H2 O7 P2 O[P@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JGT 1.95 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF BETA-LACTAM SYNTHETASE STREPTOMYCES CLAVULIGERUS BETA-LACTAM SYNTHETASE ASPARAGINE SYNTHETASE CLAVULANIC ACAMPCPP CEA CARBOXYETHYLARGININE HYDROLASE
Ref.: STRUCTURE OF BETA-LACTAM SYNTHETASE REVEALS HOW TO SYNTHESIZE ANTIBIOTICS INSTEAD OF ASPARAGINE. NAT.STRUCT.BIOL. V. 8 684 2001
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 283 families.
1 1MC1 - PCX C9 H16 N4 O3 [H]/N=C(/N....
2 1JGT - CMA C9 H18 N4 O4 C(C[C@@H](....
3 1MB9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 1MBZ - IOT C18 H28 N9 O10 P c1nc(c2c(n....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 235 families.
1 1MC1 - PCX C9 H16 N4 O3 [H]/N=C(/N....
2 1JGT - CMA C9 H18 N4 O4 C(C[C@@H](....
3 1MB9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 1MBZ - IOT C18 H28 N9 O10 P c1nc(c2c(n....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 193 families.
1 1MC1 - PCX C9 H16 N4 O3 [H]/N=C(/N....
2 1JGT - CMA C9 H18 N4 O4 C(C[C@@H](....
3 1MB9 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 1MBZ - IOT C18 H28 N9 O10 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IOT; Similar ligands found: 240
No: Ligand ECFP6 Tc MDL keys Tc
1 IOT 1 1
2 CA0 0.617647 0.833333
3 KG4 0.61165 0.833333
4 WAQ 0.607143 0.914634
5 8LQ 0.605505 0.845238
6 DLL 0.589286 0.843373
7 1ZZ 0.587719 0.850575
8 TXA 0.587719 0.823529
9 5AL 0.583333 0.843373
10 8LE 0.583333 0.813953
11 F2R 0.579365 0.963855
12 SRP 0.572727 0.890244
13 8LH 0.572727 0.845238
14 OOB 0.571429 0.843373
15 A2D 0.568627 0.809524
16 AMO 0.566372 0.86747
17 YLP 0.565574 0.917647
18 LAD 0.565217 0.939024
19 YLC 0.564516 0.916667
20 AN2 0.561905 0.821429
21 00A 0.561404 0.804598
22 BA3 0.557692 0.809524
23 8QN 0.557522 0.843373
24 M33 0.556604 0.8
25 ADX 0.556604 0.73913
26 3UK 0.556522 0.833333
27 4AD 0.552632 0.857143
28 PAJ 0.552632 0.806818
29 ADP 0.552381 0.831325
30 AP5 0.552381 0.809524
31 B4P 0.552381 0.809524
32 YLB 0.552 0.917647
33 B5V 0.551724 0.823529
34 ACP 0.551402 0.833333
35 9SN 0.550847 0.795455
36 AHX 0.547826 0.837209
37 AT4 0.54717 0.802326
38 PTJ 0.547009 0.816092
39 ME8 0.547009 0.829545
40 NB8 0.547009 0.837209
41 AYB 0.546875 0.906977
42 LAQ 0.544715 0.850575
43 XAH 0.541667 0.894118
44 AD9 0.541284 0.811765
45 ARG AMP 0.540984 0.951807
46 A 0.539216 0.829268
47 AMP 0.539216 0.829268
48 YLA 0.539062 0.917647
49 4UV 0.53719 0.813953
50 50T 0.537037 0.8
51 HEJ 0.537037 0.831325
52 ATP 0.537037 0.831325
53 FA5 0.533333 0.86747
54 B5Y 0.533333 0.813953
55 YAP 0.533333 0.857143
56 AR6 0.53211 0.831325
57 APR 0.53211 0.831325
58 5FA 0.53211 0.831325
59 AQP 0.53211 0.831325
60 PRX 0.53211 0.811765
61 ANP 0.531532 0.811765
62 ACQ 0.531532 0.833333
63 AGS 0.527273 0.793103
64 SAP 0.527273 0.793103
65 PR8 0.525424 0.951219
66 45A 0.52381 0.788235
67 ABM 0.52381 0.788235
68 ATF 0.522124 0.802326
69 FYA 0.521008 0.843373
70 B5M 0.520661 0.813953
71 SON 0.518519 0.890244
72 GAP 0.517857 0.855422
73 6YZ 0.517544 0.833333
74 5SV 0.517241 0.816092
75 OAD 0.516949 0.833333
76 4UU 0.516129 0.813953
77 A12 0.514019 0.845238
78 AP2 0.514019 0.845238
79 AU1 0.513761 0.811765
80 A1R 0.512821 0.891566
81 4UW 0.511811 0.786517
82 BT5 0.511278 0.885057
83 J7C 0.509434 0.829268
84 BIS 0.508333 0.825581
85 3OD 0.508333 0.833333
86 YLY 0.507353 0.906977
87 SRA 0.504762 0.790698
88 APC 0.504505 0.845238
89 9ZD 0.504274 0.825581
90 9ZA 0.504274 0.825581
91 9X8 0.504202 0.793103
92 HQG 0.5 0.843373
93 A3R 0.5 0.891566
94 DND 0.5 0.823529
95 NXX 0.5 0.823529
96 N0B 0.496403 0.917647
97 TYM 0.496124 0.86747
98 OMR 0.496124 0.840909
99 A22 0.495726 0.821429
100 DAL AMP 0.495726 0.821429
101 MYR AMP 0.491803 0.829545
102 OZV 0.491525 0.809524
103 25A 0.491525 0.831325
104 TAT 0.491228 0.802326
105 T99 0.491228 0.802326
106 ADP MG 0.490909 0.807229
107 ADQ 0.487395 0.833333
108 ADV 0.486726 0.845238
109 RBY 0.486726 0.845238
110 MAP 0.483051 0.793103
111 48N 0.48062 0.858824
112 CNA 0.477612 0.823529
113 NAX 0.476923 0.818182
114 TXD 0.476923 0.825581
115 DQV 0.476562 0.821429
116 ATP MG 0.473684 0.807229
117 ADP PO3 0.473684 0.807229
118 APC MG 0.473684 0.809524
119 G3A 0.472441 0.858824
120 COD 0.470588 0.865169
121 AFH 0.46875 0.806818
122 G5P 0.46875 0.858824
123 GA7 0.46875 0.802326
124 7MD 0.46875 0.916667
125 25L 0.467742 0.821429
126 NAI 0.465649 0.784091
127 TYR AMP 0.464567 0.835294
128 A3D 0.463768 0.811765
129 6RE 0.462963 0.819277
130 TXE 0.462121 0.825581
131 NAD 0.459854 0.821429
132 JB6 0.459677 0.825581
133 7MC 0.458647 0.895349
134 LPA AMP 0.458015 0.829545
135 ALF ADP 0.457627 0.752809
136 ADP ALF 0.457627 0.752809
137 SAH 0.456897 0.761905
138 5X8 0.45614 0.738095
139 6V0 0.454545 0.795455
140 M24 0.453901 0.777778
141 VO4 ADP 0.453782 0.8
142 SSA 0.453782 0.755319
143 ADP VO4 0.453782 0.8
144 LMS 0.453704 0.72043
145 80F 0.453237 0.791209
146 AMP DBH 0.453125 0.770115
147 GSU 0.451613 0.774194
148 KAA 0.451613 0.806452
149 A A 0.451613 0.809524
150 0UM 0.45082 0.8
151 DSZ 0.45082 0.755319
152 GJV 0.45045 0.831325
153 AMP NAD 0.449275 0.821429
154 139 0.448529 0.83908
155 SXZ 0.448 0.75
156 4TC 0.447761 0.795455
157 NVA LMS 0.447154 0.731959
158 TSB 0.446281 0.715789
159 5CA 0.446281 0.755319
160 DZD 0.446043 0.848837
161 A5A 0.445378 0.723404
162 A4P 0.444444 0.853933
163 G5A 0.444444 0.774194
164 UP5 0.443609 0.793103
165 SFG 0.443478 0.768293
166 TAD 0.442748 0.806818
167 GTA 0.442748 0.829545
168 5AS 0.442478 0.736842
169 J4G 0.44 0.902439
170 FB0 0.44 0.857143
171 LSS 0.439024 0.721649
172 54H 0.438017 0.708333
173 VMS 0.438017 0.708333
174 52H 0.438017 0.701031
175 T5A 0.437956 0.811111
176 ADJ 0.437956 0.840909
177 NAQ 0.4375 0.775281
178 ATP A 0.4375 0.797619
179 ATP A A A 0.4375 0.797619
180 AP0 0.437037 0.755556
181 UPA 0.437037 0.804598
182 EEM 0.436975 0.711111
183 8X1 0.434426 0.768421
184 53H 0.434426 0.701031
185 YSA 0.434109 0.736842
186 2SA 0.433333 0.86747
187 AOC 0.432432 0.705882
188 ADP BMA 0.432 0.811765
189 H1Q 0.431034 0.776471
190 NAE 0.430556 0.793103
191 S7M 0.429752 0.711111
192 P5A 0.428571 0.817204
193 BTX 0.428571 0.873563
194 AHZ 0.428571 0.769231
195 NSS 0.427419 0.736842
196 5N5 0.427184 0.722892
197 PPS 0.425 0.73913
198 ZID 0.424658 0.811765
199 PAP 0.423729 0.819277
200 SA8 0.423729 0.747126
201 5CD 0.423077 0.690476
202 3DH 0.422018 0.666667
203 XYA 0.421569 0.722892
204 ADN 0.421569 0.722892
205 RAB 0.421569 0.722892
206 ARX 0.421429 0.879518
207 A3P 0.421053 0.829268
208 LEU LMS 0.420635 0.714286
209 DTA 0.420561 0.697674
210 SAI 0.420168 0.752941
211 AF3 ADP 3PG 0.419118 0.786517
212 NDE 0.417219 0.823529
213 6IA 0.416667 0.827586
214 8PZ 0.415385 0.736842
215 2A5 0.415254 0.855422
216 9K8 0.414062 0.663366
217 A7D 0.413793 0.75
218 AR6 AR6 0.413534 0.809524
219 B1U 0.412214 0.683168
220 NDC 0.411765 0.858824
221 ATR 0.411765 0.807229
222 A4D 0.409524 0.702381
223 K15 0.409449 0.761364
224 EAD 0.409396 0.777778
225 WSA 0.408759 0.744681
226 A G 0.408451 0.847059
227 DSH 0.40708 0.785714
228 U A G G 0.405594 0.847059
229 3AM 0.405405 0.817073
230 OZP 0.404412 0.809524
231 MTA 0.40367 0.666667
232 A3N 0.403509 0.697674
233 A2R 0.403226 0.843373
234 62X 0.401575 0.744444
235 7D3 0.4 0.8
236 A5D 0.4 0.697674
237 NAJ PZO 0.4 0.755556
238 7D5 0.4 0.797619
239 CMX 0.4 0.897727
240 4YB 0.4 0.757895
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JGT; Ligand: APC; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1jgt.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 2C5S AMP 7.21248
2 1CT9 AMP 33.5283
Pocket No.: 2; Query (leader) PDB : 1JGT; Ligand: CMA; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 1jgt.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 2C5S AMP 7.21248
2 1CT9 AMP 33.5283
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