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 312 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 261 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 214 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 (2D)
Ligand no: 1; Ligand: IOT; Similar ligands found: 250
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 QA7 0.590909 0.813953
7 DLL 0.589286 0.843373
8 TXA 0.587719 0.823529
9 1ZZ 0.587719 0.850575
10 5AL 0.583333 0.843373
11 8LE 0.583333 0.813953
12 F2R 0.579365 0.963855
13 8LH 0.572727 0.845238
14 SRP 0.572727 0.890244
15 OOB 0.571429 0.843373
16 A2D 0.568627 0.809524
17 AMO 0.566372 0.86747
18 YLP 0.565574 0.917647
19 LAD 0.565217 0.939024
20 YLC 0.564516 0.916667
21 AN2 0.561905 0.821429
22 00A 0.561404 0.804598
23 BA3 0.557692 0.809524
24 8QN 0.557522 0.843373
25 M33 0.556604 0.8
26 ADX 0.556604 0.73913
27 3UK 0.556522 0.833333
28 4AD 0.552632 0.857143
29 PAJ 0.552632 0.806818
30 ADP 0.552381 0.831325
31 B4P 0.552381 0.809524
32 AP5 0.552381 0.809524
33 YLB 0.552 0.917647
34 B5V 0.551724 0.823529
35 ACP 0.551402 0.833333
36 9SN 0.550847 0.795455
37 AHX 0.547826 0.837209
38 AT4 0.54717 0.802326
39 NB8 0.547009 0.837209
40 PTJ 0.547009 0.816092
41 ME8 0.547009 0.829545
42 AYB 0.546875 0.906977
43 LAQ 0.544715 0.850575
44 XAH 0.541667 0.894118
45 AD9 0.541284 0.811765
46 ARG AMP 0.540984 0.951807
47 V2G 0.540541 0.903614
48 A 0.539216 0.829268
49 AMP 0.539216 0.829268
50 YLA 0.539062 0.917647
51 4UV 0.53719 0.813953
52 50T 0.537037 0.8
53 ATP 0.537037 0.831325
54 HEJ 0.537037 0.831325
55 B5Y 0.533333 0.813953
56 FA5 0.533333 0.86747
57 AQP 0.53211 0.831325
58 AR6 0.53211 0.831325
59 5FA 0.53211 0.831325
60 PRX 0.53211 0.811765
61 APR 0.53211 0.831325
62 ACQ 0.531532 0.833333
63 ANP 0.531532 0.811765
64 AGS 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 AMP MG 0.519231 0.795181
72 SON 0.518519 0.890244
73 GAP 0.517857 0.855422
74 6YZ 0.517544 0.833333
75 5SV 0.517241 0.816092
76 OAD 0.516949 0.833333
77 4UU 0.516129 0.813953
78 AP2 0.514019 0.845238
79 A12 0.514019 0.845238
80 AU1 0.513761 0.811765
81 A1R 0.512821 0.891566
82 4UW 0.511811 0.786517
83 BT5 0.511278 0.885057
84 J7C 0.509434 0.829268
85 3OD 0.508333 0.833333
86 BIS 0.508333 0.825581
87 YLY 0.507353 0.906977
88 SRA 0.504762 0.790698
89 APC 0.504505 0.845238
90 9ZD 0.504274 0.825581
91 9ZA 0.504274 0.825581
92 9X8 0.504202 0.793103
93 DND 0.5 0.823529
94 A3R 0.5 0.891566
95 HQG 0.5 0.843373
96 N0B 0.496403 0.917647
97 OMR 0.496124 0.840909
98 TYM 0.496124 0.86747
99 JNT 0.495798 0.855422
100 DAL AMP 0.495726 0.821429
101 A22 0.495726 0.821429
102 KYE 0.491935 0.879518
103 MYR AMP 0.491803 0.829545
104 OZV 0.491525 0.809524
105 25A 0.491525 0.831325
106 TAT 0.491228 0.802326
107 T99 0.491228 0.802326
108 ADP MG 0.490909 0.807229
109 ADP BEF 0.490909 0.807229
110 ADQ 0.487395 0.833333
111 RBY 0.486726 0.845238
112 ADV 0.486726 0.845238
113 MAP 0.483051 0.793103
114 48N 0.48062 0.858824
115 CNA 0.477612 0.823529
116 NAX 0.476923 0.818182
117 TXD 0.476923 0.825581
118 DQV 0.476562 0.821429
119 ATP MG 0.473684 0.807229
120 ADP PO3 0.473684 0.807229
121 APC MG 0.473684 0.809524
122 G3A 0.472441 0.858824
123 COD 0.470588 0.865169
124 KY2 0.470588 0.855422
125 ANP MG 0.470085 0.8
126 BEF ADP 0.469565 0.788235
127 GA7 0.46875 0.802326
128 7MD 0.46875 0.916667
129 G5P 0.46875 0.858824
130 AFH 0.46875 0.806818
131 25L 0.467742 0.821429
132 NAI 0.465649 0.784091
133 A3D 0.463768 0.811765
134 6RE 0.462963 0.819277
135 TXE 0.462121 0.825581
136 KMQ 0.460317 0.802326
137 NAD 0.459854 0.821429
138 JB6 0.459677 0.825581
139 L3W 0.458647 0.802326
140 7MC 0.458647 0.895349
141 LPA AMP 0.458015 0.829545
142 VO4 ADP 0.457627 0.811765
143 ALF ADP 0.457627 0.752809
144 SAH 0.456897 0.761905
145 5X8 0.45614 0.738095
146 6V0 0.454545 0.795455
147 M24 0.453901 0.777778
148 SSA 0.453782 0.755319
149 LMS 0.453704 0.72043
150 80F 0.453237 0.791209
151 AMP DBH 0.453125 0.770115
152 KAA 0.451613 0.806452
153 GSU 0.451613 0.774194
154 DSZ 0.45082 0.755319
155 0UM 0.45082 0.8
156 KYB 0.45082 0.855422
157 D4F 0.450704 0.829545
158 GJV 0.45045 0.831325
159 AMP NAD 0.449275 0.821429
160 139 0.448529 0.83908
161 SXZ 0.448 0.75
162 NAD TDB 0.447761 0.809524
163 NAD IBO 0.447761 0.809524
164 4TC 0.447761 0.795455
165 NVA LMS 0.447154 0.731959
166 TSB 0.446281 0.715789
167 5CA 0.446281 0.755319
168 DZD 0.446043 0.848837
169 A5A 0.445378 0.723404
170 A4P 0.444444 0.853933
171 G5A 0.444444 0.774194
172 UP5 0.443609 0.793103
173 SFG 0.443478 0.768293
174 TAD 0.442748 0.806818
175 GTA 0.442748 0.829545
176 5AS 0.442478 0.736842
177 FB0 0.44 0.857143
178 J4G 0.44 0.902439
179 LSS 0.439024 0.721649
180 52H 0.438017 0.701031
181 54H 0.438017 0.708333
182 VMS 0.438017 0.708333
183 ADJ 0.437956 0.840909
184 T5A 0.437956 0.811111
185 ATP A 0.4375 0.797619
186 ATP A A A 0.4375 0.797619
187 NAQ 0.4375 0.775281
188 AP0 0.437037 0.755556
189 UPA 0.437037 0.804598
190 EEM 0.436975 0.711111
191 53H 0.434426 0.701031
192 8X1 0.434426 0.768421
193 YSA 0.434109 0.736842
194 2SA 0.433333 0.86747
195 AOC 0.432432 0.705882
196 ADP BMA 0.432 0.811765
197 H1Q 0.431034 0.776471
198 NAE 0.430556 0.793103
199 S7M 0.429752 0.711111
200 AHZ 0.428571 0.769231
201 P5A 0.428571 0.817204
202 BTX 0.428571 0.873563
203 NSS 0.427419 0.736842
204 5N5 0.427184 0.722892
205 U4Y 0.425373 0.755814
206 PPS 0.425 0.73913
207 ZID 0.424658 0.811765
208 PAP 0.423729 0.819277
209 SA8 0.423729 0.747126
210 5CD 0.423077 0.690476
211 3DH 0.422018 0.666667
212 XYA 0.421569 0.722892
213 ADN 0.421569 0.722892
214 RAB 0.421569 0.722892
215 ARX 0.421429 0.879518
216 A3P 0.421053 0.829268
217 LEU LMS 0.420635 0.729167
218 DTA 0.420561 0.697674
219 SAI 0.420168 0.752941
220 AF3 ADP 3PG 0.419118 0.786517
221 ALF ADP 3PG 0.419118 0.786517
222 NDE 0.417219 0.823529
223 6IA 0.416667 0.827586
224 8PZ 0.415385 0.736842
225 2A5 0.415254 0.855422
226 9K8 0.414062 0.663366
227 A7D 0.413793 0.75
228 AR6 AR6 0.413534 0.809524
229 B1U 0.412214 0.683168
230 ATR 0.411765 0.807229
231 NDC 0.411765 0.858824
232 KXW 0.410448 0.809524
233 A4D 0.409524 0.702381
234 K15 0.409449 0.761364
235 EAD 0.409396 0.777778
236 WSA 0.408759 0.744681
237 DSH 0.40708 0.785714
238 3AM 0.405405 0.817073
239 OZP 0.404412 0.809524
240 MTA 0.40367 0.666667
241 A3N 0.403509 0.697674
242 A2R 0.403226 0.843373
243 62X 0.401575 0.744444
244 EU9 0.40146 0.723404
245 NAJ PZO 0.4 0.755556
246 A5D 0.4 0.697674
247 7D5 0.4 0.797619
248 7D3 0.4 0.8
249 CMX 0.4 0.897727
250 4YB 0.4 0.757895
Similar Ligands (3D)
Ligand no: 1; Ligand: IOT; Similar ligands found: 0
No: Ligand Similarity coefficient
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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