Receptor
PDB id Resolution Class Description Source Keywords
6PWM 2.4 Å EC: 3.5.2.6 ADC-7 IN COMPLEX WITH BETA-LACTAM ANTIBIOTIC CEFTAZIDIME ACINETOBACTER BAUMANNII SUBSTRATE BETA-LACTAMASE ANTIBIOTIC ADC-7. HYDROLASE
Ref.: STRUCTURAL INSIGHTS INTO INHIBITION OF THE ACINETOBACTER-DERIVED CEPHALOSPORINASE ADC-7 BY CEF AND ITS BORONIC ACID TRANSITION STATE ANALOG. ANTIMICROB.AGENTS CHEMOTHER. V. 64 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAZ D:401;
C:401;
A:401;
B:401;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
469.492 C17 H19 N5 O7 S2 CC(C)...
GLY A:402;
 Valid;
 none;
 submit data
75.067 C2 H5 N O2 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PWL 1.67 Å EC: 3.5.2.6 ADC-7 IN COMPLEX WITH BORONIC ACID TRANSITION STATE INHIBITO ACINETOBACTER BAUMANNII INHIBITOR BETA-LACTAMASE BATSI ADC-7. HYDROLASE
Ref.: STRUCTURAL INSIGHTS INTO INHIBITION OF THE ACINETOBACTER-DERIVED CEPHALOSPORINASE ADC-7 BY CEF AND ITS BORONIC ACID TRANSITION STATE ANALOG. ANTIMICROB.AGENTS CHEMOTHER. V. 64 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 48 families.
1 6PWM - GLY C2 H5 N O2 C(C(=O)O)N
2 6PWL - GLY C2 H5 N O2 C(C(=O)O)N
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 6PWM - GLY C2 H5 N O2 C(C(=O)O)N
2 6PWL - GLY C2 H5 N O2 C(C(=O)O)N
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 1L2S Ki = 26 uM STC C11 H8 Cl N O4 S2 c1cc(ccc1N....
2 4OLD - 2UZ C7 H10 N2 O4 S C1C=C(NC(S....
3 4JXW Ki = 19 uM 1MW C15 H15 N O6 S2 c1cc(ccc1C....
4 4KZ8 Ki = 1.6 mM 1U6 C8 H12 N2 O2 S CCN1C(=O)C....
5 2HDU Ki = 5 mM F12 C7 H7 N O3 S CC(=O)Nc1c....
6 1KVL - KCP C14 H16 N2 O5 S2 CC1=C(N[C@....
7 1PI5 Ki = 17 nM SM2 C14 H14 B N O5 S B([C@H](c1....
8 2R9W Ki = 8 uM 23C C22 H15 N O6 c1ccc2c(c1....
9 2PU2 Ki = 37 uM DK2 C18 H13 N O7 c1cc(ccc1C....
10 1XGJ Ki = 1 uM HTC C12 H9 N O7 S2 c1cc(c(cc1....
11 1PI4 Ki = 37 nM SM3 C13 H14 B N O3 S B([C@H](c1....
12 1XGI Ki = 14 uM NST C11 H8 N2 O6 S2 c1cc(cc(c1....
13 3GV9 Ki = 7.5 mM GV9 C7 H7 N O3 S CC(=O)Nc1c....
14 1O07 - MXG C24 H36 N6 O9 S C[C@@H](C(....
15 3GTC Ki = 4.5 mM GTC C9 H13 N3 O2 S C1CC[C@H](....
16 4KZ3 Ki = 1.7 mM 1U1 C5 H4 Cl N O4 S2 c1c(c(sc1C....
17 4KZ7 Ki = 3.2 mM 1U5 C10 H14 O4 C[C@]12CC[....
18 2HDR Ki = 19 mM 4A3 C7 H7 N O3 c1cc(c(cc1....
19 1LL9 - AXL C16 H21 N3 O5 S CC1([C@@H]....
20 4JXS Ki = 18 uM 18U C13 H11 N O6 S2 c1cc(ccc1C....
21 2R9X Ki = 14 uM WH6 C23 H17 N O6 c1ccc2c(c1....
22 4KZ4 Ki = 0.07 mM 4A1 C10 H13 N O4 S CCCS(=O)(=....
23 6T5Y ic50 = 7.6 uM C8V C13 H23 N5 O7 S C1C[C@H](C....
24 4KZB Ki = 1.3 mM NZ3 C10 H13 N O4 S C[C@H](C(=....
25 1L0G - GLC FRU n/a n/a
26 1MY8 Ki = 0.035 uM SM3 C13 H14 B N O3 S B([C@H](c1....
27 2HDS Ki = 10 mM 4MB C8 H9 N O4 S CS(=O)(=O)....
28 4OKP - 2V0 C8 H12 N2 O4 S CC1=C(N[C@....
29 3GRJ Ki = 1 mM G14 C10 H8 N2 O2 c1ccc(cc1)....
30 4KZ5 Ki < 10 mM 1U3 C13 H11 Cl N2 O4 Cc1c(c(no1....
31 3GVB Ki = 2.6 mM 3GV C11 H11 N O4 c1ccc(c(c1....
32 4KZ9 - 1U7 C15 H21 N O c1ccc(cc1)....
33 3GR2 Ki = 3 mM GF4 C7 H10 N6 O CCC1=C(NN(....
34 3GSG Ki = 2 mM GF1 C12 H15 N O4 C[C@@H](C(....
35 6TPM ic50 = 6.61 uM MK7 C12 H22 N4 O6 S C1C[C@H](N....
36 4JXV Ki = 31 uM 1MU C14 H13 N O6 S2 c1cc(ccc1C....
37 2HDQ Ki = 40 mM C21 C5 H4 O2 S c1cc(sc1)C....
38 4KZ6 Ki = 0.8 mM ZB6 C10 H17 N O3 S C[C@@H]1CC....
39 3GQZ Ki = 6.7 mM GF7 C13 H13 N O4 CC(=O)c1cc....
40 5JOC - CIT C6 H8 O7 C(C(=O)O)C....
41 4KZA Ki = 0.2 mM NZ9 C8 H9 N O4 S2 c1csc(c1S(....
42 6PWM - GLY C2 H5 N O2 C(C(=O)O)N
43 6PWL - GLY C2 H5 N O2 C(C(=O)O)N
44 6KA5 - 1S7 C15 H16 N2 O5 S2 CO[C@@](C=....
45 5K1F Ki = 16.2 uM IMP C10 H13 N4 O8 P c1nc2c(n1[....
46 5K1D Ki = 20.8 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLY; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY 1 1
2 BAL 0.5625 0.708333
3 ABU 0.473684 0.708333
4 MCR 0.466667 0.65
5 2RA 0.421053 0.692308
Similar Ligands (3D)
Ligand no: 1; Ligand: GLY; Similar ligands found: 257
No: Ligand Similarity coefficient
1 GLV 1.0257
2 HAE 1.0000
3 J3K 1.0000
4 61G 1.0000
5 2A1 1.0000
6 1BP 1.0000
7 2A3 1.0000
8 EDO 1.0000
9 BRJ 1.0000
10 NOE 1.0000
11 MGX 1.0000
12 F50 1.0000
13 BXA 1.0000
14 AGU 1.0000
15 PPI 1.0000
16 AKR 1.0000
17 NIE 1.0000
18 FAH 1.0000
19 GOA 1.0000
20 R3W 1.0000
21 NMU 1.0000
22 NHY 1.0000
23 F3V 1.0000
24 HVB 1.0000
25 ATO 0.9993
26 TSZ 0.9961
27 ALA 0.9954
28 OSM 0.9953
29 CP2 0.9916
30 AOA 0.9846
31 AXO 0.9840
32 3BR 0.9835
33 9A4 0.9822
34 PXO 0.9818
35 SAR 0.9798
36 GOL 0.9787
37 BU4 0.9767
38 OXL 0.9755
39 NIS 0.9748
40 DAL 0.9737
41 OXM 0.9733
42 GXV 0.9729
43 BUA 0.9721
44 3OH 0.9719
45 BMD 0.9714
46 BRP 0.9711
47 OXD 0.9705
48 TCV 0.9704
49 LAC 0.9682
50 2OP 0.9682
51 PYR 0.9679
52 HGY 0.9660
53 QPT 0.9660
54 DCE 0.9659
55 NAK 0.9647
56 6SP 0.9642
57 1CB 0.9640
58 HBR 0.9637
59 ALQ 0.9637
60 HBS 0.9620
61 4MZ 0.9600
62 2HA 0.9597
63 PYM 0.9596
64 BAQ 0.9588
65 MEU 0.9585
66 3GR 0.9582
67 2MZ 0.9581
68 GBL 0.9579
69 BUQ 0.9570
70 BUO 0.9557
71 3CL 0.9532
72 CRD 0.9528
73 3MT 0.9523
74 HOW 0.9521
75 MR3 0.9519
76 ABA 0.9519
77 1MZ 0.9512
78 MMU 0.9510
79 3ZS 0.9509
80 2AI 0.9505
81 BUB 0.9505
82 ATQ 0.9502
83 JZ6 0.9501
84 3TR 0.9493
85 ACT 0.9492
86 ETF 0.9490
87 AMT 0.9489
88 5Y9 0.9488
89 5KX 0.9481
90 13D 0.9474
91 MTG 0.9468
92 CYS 0.9457
93 BYZ 0.9442
94 ITU 0.9434
95 BXO 0.9429
96 CB0 0.9427
97 SO2 0.9425
98 SLP 0.9425
99 HP4 0.9410
100 XAP 0.9404
101 3BB 0.9398
102 MZY 0.9395
103 TF4 0.9390
104 PYZ 0.9377
105 N2O 0.9375
106 5MP 0.9367
107 9A7 0.9366
108 ES3 0.9364
109 78T 0.9358
110 AF3 0.9357
111 2PO 0.9353
112 ACM 0.9352
113 IPA 0.9348
114 BEF 0.9339
115 VSO 0.9338
116 D2P 0.9336
117 ALF 0.9326
118 HSW 0.9325
119 PZO 0.9319
120 SEY 0.9317
121 0CL 0.9309
122 TRI 0.9307
123 IMD 0.9296
124 BBU 0.9282
125 MSF 0.9276
126 MZ0 0.9268
127 HUH 0.9266
128 MMQ 0.9235
129 MSM 0.9230
130 THR 0.9220
131 2KT 0.9218
132 TAN 0.9214
133 1AC 0.9213
134 SER 0.9211
135 TB0 0.9211
136 CNH 0.9209
137 BBX 0.9200
138 PUT 0.9192
139 FW5 0.9192
140 KCS 0.9182
141 HYN 0.9182
142 BVG 0.9180
143 DE2 0.9178
144 DSN 0.9164
145 03W 0.9162
146 DGY 0.9162
147 MTD 0.9159
148 HIU 0.9155
149 KG7 0.9153
150 BVC 0.9152
151 FJO 0.9147
152 DXX 0.9145
153 XIX 0.9143
154 MB3 0.9134
155 DBB 0.9120
156 A3B 0.9120
157 3PY 0.9118
158 HAI 0.9113
159 NVI 0.9111
160 HUI 0.9110
161 B20 0.9108
162 CXL 0.9106
163 CYH 0.9106
164 P1R 0.9098
165 A2Q 0.9098
166 0PY 0.9081
167 BNZ 0.9081
168 CEJ 0.9080
169 CHT 0.9074
170 PRI 0.9073
171 ETX 0.9072
172 25T 0.9062
173 39J 0.9057
174 SMB 0.9057
175 HSL 0.9054
176 24T 0.9050
177 4AX 0.9031
178 7EX 0.9030
179 L60 0.9028
180 1SP 0.9026
181 8FH 0.9024
182 PHZ 0.9023
183 XPO 0.9019
184 2HP 0.9019
185 2EZ 0.9013
186 SGL 0.9004
187 FPO 0.8999
188 VN4 0.8993
189 BTL 0.8991
190 HVQ 0.8987
191 TAU 0.8986
192 2IM 0.8985
193 TMO 0.8985
194 IPH 0.8983
195 DTI 0.8978
196 EGD 0.8976
197 MCH 0.8975
198 E60 0.8974
199 03S 0.8974
200 DSS 0.8968
201 DMG 0.8966
202 MLA 0.8965
203 C5J 0.8965
204 HV2 0.8963
205 C2N 0.8963
206 8X3 0.8961
207 1DH 0.8953
208 MLI 0.8952
209 V1L 0.8947
210 93B 0.8943
211 9PO 0.8942
212 MMZ 0.8940
213 4AP 0.8936
214 GB 0.8936
215 SSN 0.8935
216 LGA 0.8933
217 2AP 0.8932
218 HVK 0.8932
219 PPF 0.8931
220 3AP 0.8930
221 TAY 0.8929
222 HRZ 0.8927
223 PO4 0.8927
224 MBN 0.8919
225 KSW 0.8918
226 TBU 0.8917
227 WOT 0.8907
228 DCY 0.8904
229 BF4 0.8901
230 3HL 0.8899
231 FUS 0.8896
232 ETM 0.8887
233 DMI 0.8881
234 2HE 0.8879
235 HLT 0.8876
236 COM 0.8875
237 3HR 0.8868
238 MLM 0.8864
239 GXE 0.8857
240 AAE 0.8850
241 HHN 0.8850
242 PIH 0.8844
243 8CL 0.8841
244 P7I 0.8841
245 2PA 0.8840
246 IVA 0.8825
247 9XN 0.8811
248 POA 0.8809
249 9SB 0.8792
250 WO6 0.8776
251 TTO 0.8755
252 HGW 0.8750
253 P2D 0.8688
254 ART 0.8686
255 EFS 0.8679
256 280 0.8605
257 PEJ 0.8598
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PWL; Ligand: GLY; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6pwl.bio3) has 2 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback