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 253 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 209 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 173 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: 225
No: Ligand ECFP6 Tc MDL keys Tc
1 IOT 1 1
2 CA0 0.617647 0.833333
3 WAQ 0.607143 0.914634
4 DLL 0.589286 0.843373
5 TXA 0.587719 0.823529
6 1ZZ 0.587719 0.850575
7 5AL 0.583333 0.843373
8 F2R 0.579365 0.963855
9 SRP 0.572727 0.890244
10 OOB 0.571429 0.843373
11 A2D 0.568627 0.809524
12 AMO 0.566372 0.86747
13 YLP 0.565574 0.917647
14 LAD 0.565217 0.939024
15 YLC 0.564516 0.916667
16 AN2 0.561905 0.821429
17 00A 0.561404 0.804598
18 BA3 0.557692 0.809524
19 8QN 0.557522 0.843373
20 ADX 0.556604 0.73913
21 M33 0.556604 0.8
22 3UK 0.556522 0.833333
23 PAJ 0.552632 0.806818
24 4AD 0.552632 0.857143
25 ADP 0.552381 0.831325
26 B4P 0.552381 0.809524
27 AP5 0.552381 0.809524
28 YLB 0.552 0.917647
29 B5V 0.551724 0.823529
30 ACP 0.551402 0.833333
31 9SN 0.550847 0.795455
32 AHX 0.547826 0.837209
33 AT4 0.54717 0.802326
34 ME8 0.547009 0.829545
35 PTJ 0.547009 0.816092
36 NB8 0.547009 0.837209
37 AYB 0.546875 0.906977
38 LAQ 0.544715 0.850575
39 XAH 0.541667 0.894118
40 AD9 0.541284 0.811765
41 ARG AMP 0.540984 0.951807
42 AMP 0.539216 0.829268
43 A 0.539216 0.829268
44 YLA 0.539062 0.917647
45 4UV 0.53719 0.813953
46 50T 0.537037 0.8
47 HEJ 0.537037 0.831325
48 ATP 0.537037 0.831325
49 FA5 0.533333 0.86747
50 B5Y 0.533333 0.813953
51 YAP 0.533333 0.857143
52 5FA 0.53211 0.831325
53 AR6 0.53211 0.831325
54 PRX 0.53211 0.811765
55 AQP 0.53211 0.831325
56 APR 0.53211 0.831325
57 ANP 0.531532 0.811765
58 ACQ 0.531532 0.833333
59 SAP 0.527273 0.793103
60 AGS 0.527273 0.793103
61 PR8 0.525424 0.951219
62 ABM 0.52381 0.788235
63 ATF 0.522124 0.802326
64 FYA 0.521008 0.843373
65 B5M 0.520661 0.813953
66 SON 0.518519 0.890244
67 GAP 0.517857 0.855422
68 6YZ 0.517544 0.833333
69 5SV 0.517241 0.816092
70 OAD 0.516949 0.833333
71 4UU 0.516129 0.813953
72 AP2 0.514019 0.845238
73 A12 0.514019 0.845238
74 AU1 0.513761 0.811765
75 A1R 0.512821 0.891566
76 4UW 0.511811 0.786517
77 BT5 0.511278 0.885057
78 J7C 0.509434 0.829268
79 BIS 0.508333 0.825581
80 3OD 0.508333 0.833333
81 YLY 0.507353 0.906977
82 SRA 0.504762 0.790698
83 APC 0.504505 0.845238
84 9ZD 0.504274 0.825581
85 9ZA 0.504274 0.825581
86 9X8 0.504202 0.793103
87 DND 0.5 0.823529
88 NXX 0.5 0.823529
89 A3R 0.5 0.891566
90 N0B 0.496403 0.917647
91 TYM 0.496124 0.86747
92 OMR 0.496124 0.840909
93 DAL AMP 0.495726 0.821429
94 A22 0.495726 0.821429
95 MYR AMP 0.491803 0.829545
96 25A 0.491525 0.831325
97 T99 0.491228 0.802326
98 TAT 0.491228 0.802326
99 ADQ 0.487395 0.833333
100 ADV 0.486726 0.845238
101 RBY 0.486726 0.845238
102 MAP 0.483051 0.793103
103 48N 0.48062 0.858824
104 CNA 0.477612 0.823529
105 NAX 0.476923 0.818182
106 TXD 0.476923 0.825581
107 DQV 0.476562 0.821429
108 ADP PO3 0.473684 0.807229
109 G3A 0.472441 0.858824
110 COD 0.470588 0.865169
111 7MD 0.46875 0.916667
112 AFH 0.46875 0.806818
113 GA7 0.46875 0.802326
114 G5P 0.46875 0.858824
115 25L 0.467742 0.821429
116 NAI 0.465649 0.784091
117 TYR AMP 0.464567 0.835294
118 A3D 0.463768 0.811765
119 6RE 0.462963 0.819277
120 TXE 0.462121 0.825581
121 NAD 0.459854 0.821429
122 JB6 0.459677 0.825581
123 7MC 0.458647 0.895349
124 LPA AMP 0.458015 0.829545
125 ALF ADP 0.457627 0.752809
126 ADP ALF 0.457627 0.752809
127 SAH 0.456897 0.761905
128 5X8 0.45614 0.738095
129 6V0 0.454545 0.795455
130 M24 0.453901 0.777778
131 VO4 ADP 0.453782 0.8
132 SSA 0.453782 0.755319
133 ADP VO4 0.453782 0.8
134 LMS 0.453704 0.72043
135 80F 0.453237 0.791209
136 AMP DBH 0.453125 0.770115
137 KAA 0.451613 0.806452
138 A A 0.451613 0.809524
139 GSU 0.451613 0.774194
140 0UM 0.45082 0.8
141 DSZ 0.45082 0.755319
142 GJV 0.45045 0.831325
143 AMP NAD 0.449275 0.821429
144 139 0.448529 0.83908
145 SXZ 0.448 0.75
146 4TC 0.447761 0.795455
147 NVA LMS 0.447154 0.731959
148 TSB 0.446281 0.715789
149 5CA 0.446281 0.755319
150 DZD 0.446043 0.848837
151 A5A 0.445378 0.723404
152 G5A 0.444444 0.774194
153 A4P 0.444444 0.853933
154 UP5 0.443609 0.793103
155 SFG 0.443478 0.768293
156 GTA 0.442748 0.829545
157 TAD 0.442748 0.806818
158 5AS 0.442478 0.736842
159 FB0 0.44 0.857143
160 LSS 0.439024 0.721649
161 VMS 0.438017 0.708333
162 54H 0.438017 0.708333
163 52H 0.438017 0.701031
164 T5A 0.437956 0.811111
165 ADJ 0.437956 0.840909
166 NAQ 0.4375 0.775281
167 ATP A A A 0.4375 0.797619
168 AP0 0.437037 0.755556
169 UPA 0.437037 0.804598
170 EEM 0.436975 0.711111
171 8X1 0.434426 0.768421
172 53H 0.434426 0.701031
173 YSA 0.434109 0.736842
174 2SA 0.433333 0.86747
175 AOC 0.432432 0.705882
176 ADP BMA 0.432 0.811765
177 NAE 0.430556 0.793103
178 S7M 0.429752 0.711111
179 P5A 0.428571 0.817204
180 AHZ 0.428571 0.769231
181 BTX 0.428571 0.873563
182 NSS 0.427419 0.736842
183 5N5 0.427184 0.722892
184 PPS 0.425 0.73913
185 ZID 0.424658 0.811765
186 PAP 0.423729 0.819277
187 SA8 0.423729 0.747126
188 5CD 0.423077 0.690476
189 3DH 0.422018 0.666667
190 RAB 0.421569 0.722892
191 XYA 0.421569 0.722892
192 ADN 0.421569 0.722892
193 ARX 0.421429 0.879518
194 A3P 0.421053 0.829268
195 LEU LMS 0.420635 0.714286
196 DTA 0.420561 0.697674
197 SAI 0.420168 0.752941
198 AF3 ADP 3PG 0.419118 0.786517
199 NDE 0.417219 0.823529
200 6IA 0.416667 0.827586
201 8PZ 0.415385 0.736842
202 2A5 0.415254 0.855422
203 9K8 0.414062 0.663366
204 A7D 0.413793 0.75
205 AR6 AR6 0.413534 0.809524
206 ATR 0.411765 0.807229
207 NDC 0.411765 0.858824
208 A4D 0.409524 0.702381
209 K15 0.409449 0.761364
210 EAD 0.409396 0.777778
211 WSA 0.408759 0.744681
212 A G 0.408451 0.847059
213 DSH 0.40708 0.785714
214 U A G G 0.405594 0.847059
215 3AM 0.405405 0.817073
216 MTA 0.40367 0.666667
217 A3N 0.403509 0.697674
218 A2R 0.403226 0.843373
219 62X 0.401575 0.744444
220 7D3 0.4 0.8
221 4YB 0.4 0.757895
222 CMX 0.4 0.897727
223 NAJ PZO 0.4 0.755556
224 A5D 0.4 0.697674
225 7D5 0.4 0.797619
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: 1
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
Pocket No.: 2; Query (leader) PDB : 1JGT; Ligand: CMA; Similar sites found with APoc: 1
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
APoc FAQ
Feedback