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Receptor
PDB id Resolution Class Description Source Keywords
5HWK 1.34 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GAMA GLUTAMYL CYCLOTRANSFEREASE SPECIFI GLUTATHIONE FROM YEAST SACCHAROMYCES CEREVISIAE S288C CHAC GCG1 YER163C GLUTATHIONE OXO-PROLINE TRANSFERASE
Ref.: CHAC2, AN ENZYME FOR SLOW TURNOVER OF CYTOSOLIC GLU J. BIOL. CHEM. V. 292 638 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:302;
B:302;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
BEZ A:301;
B:301;
Valid;
Valid;
none;
none;
submit data
122.121 C7 H6 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5HWK 1.34 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF GAMA GLUTAMYL CYCLOTRANSFEREASE SPECIFI GLUTATHIONE FROM YEAST SACCHAROMYCES CEREVISIAE S288C CHAC GCG1 YER163C GLUTATHIONE OXO-PROLINE TRANSFERASE
Ref.: CHAC2, AN ENZYME FOR SLOW TURNOVER OF CYTOSOLIC GLU J. BIOL. CHEM. V. 292 638 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5HWK - BEZ C7 H6 O2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5HWK - BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5HWK - BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BEZ; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 8G0 0.481481 0.714286
4 1Y6 0.464286 0.666667
5 NIO 0.433333 0.625
6 PHB 0.428571 0.625
7 PHT 0.423077 0.625
8 3HB 0.419355 0.625
9 MBO 0.413793 0.769231
10 4MA 0.413793 0.909091
11 Z82 0.413793 0.666667
12 174 0.413793 0.666667
13 3BZ 0.40625 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5HWK; Ligand: BEZ; Similar sites found with APoc: 267
This union binding pocket(no: 1) in the query (biounit: 5hwk.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1XKQ NDP None
2 5MT9 SRO None
3 5MT9 ARG None
4 4J5R A1R None
5 1U72 MTX None
6 1U72 NDP None
7 5U3B 7TD None
8 4E2J MOF 1.25
9 3GN8 DEX 1.25
10 3OID NDP 1.25
11 1NE7 AGP 1.25
12 2BL9 NDP 1.2605
13 2BL9 CP6 1.2605
14 5Z2L NDP 2.08333
15 4Z0H NAD 2.08333
16 3H9E NAD 2.08333
17 3ZNR NU9 2.08333
18 2OFV 242 2.08333
19 4KM2 TOP 2.23464
20 4KM2 ATR 2.23464
21 4HA9 NDP 2.40964
22 3ITJ FAD 2.5
23 1PN0 IPH 2.5
24 5WM2 SAL 2.5
25 5WM2 AMP 2.5
26 2XVF FAD 2.5
27 2I80 G1L 2.5
28 1E6W NAD 2.5
29 1G2O IMH 2.5
30 2CIG 1DG 2.51572
31 1ZVW PRP 2.6455
32 4KGD FAD 2.91667
33 4KGD TDP 2.91667
34 2PYW ADP 2.91667
35 2UYT LRH 2.91667
36 2UYT ADP 2.91667
37 3WQT ANP 2.91667
38 5T2U NAP 2.91667
39 2C1X UDP 2.91667
40 1SR7 MOF 2.91667
41 3LXD FAD 2.91667
42 2POC BG6 2.91667
43 9LDB NAD 2.91667
44 1VPV PLM 2.91667
45 1O5I NAD 2.91667
46 2XHK AKG 3.15315
47 5CB3 APR 3.27869
48 1BDB NAD 3.33333
49 3ZV6 4HB 3.33333
50 3ZV6 NAD 3.33333
51 4ZVV GN0 3.33333
52 4ZVV NAD 3.33333
53 2VHJ ADP 3.33333
54 4YDD MGD 3.33333
55 4YDD MD1 3.33333
56 2JAH NDP 3.33333
57 2R4J 13P 3.33333
58 2R4J FAD 3.33333
59 4DP3 MMV 3.33333
60 4DP3 NDP 3.33333
61 1J0D 5PA 3.33333
62 1HDG NAD 3.33333
63 4XDZ NDP 3.33333
64 1U7T TDT 3.33333
65 1P4V GLY 3.33333
66 1KOR ARG 3.33333
67 1KOR SIN 3.33333
68 1KOR ANP 3.33333
69 5UR0 NAD 3.33333
70 3ZKK XYP XYP XYP XYP 3.33333
71 1EU8 TRE 3.33333
72 2WSB NAD 3.33333
73 1JS8 MAN MAN BMA 3.33333
74 5GVL PLG 3.33333
75 4PVR ASP 3.33333
76 3FV1 DYH 3.33333
77 5CMK GLU 3.33333
78 5GVL GI8 3.33333
79 3K5I AIR 3.33333
80 2CFC NAD 3.33333
81 4AMV F6R 3.33333
82 2GQS C2R 3.37553
83 1S8F GDP 3.38983
84 2PYY GLU 3.50877
85 1EJB INJ 3.57143
86 5NQR 958 3.65297
87 6ES0 BW8 3.75
88 1MO9 FAD 3.75
89 1EE0 CAA 3.75
90 1MO9 KPC 3.75
91 2RH4 EMO 3.75
92 4D9C PMP 3.75
93 1P31 EPU 3.75
94 1X7D ORN 3.75
95 5KVA SAM 3.75
96 1P3D UMA 3.75
97 1X7D NAD 3.75
98 4NVQ SAH 3.75
99 1YNH SUO 3.75
100 3EYA TDP 3.75
101 5W8Q BU4 3.75
102 2BNE U5P 3.75
103 4AUT FAD 3.75
104 1EU1 MGD 3.75
105 2D1K ATP 3.75
106 2R5N TPP 3.75
107 4XJC TTP 3.9548
108 4LA7 A1O 4.14508
109 1R27 MGD 4.16667
110 3KJS DQ1 4.16667
111 4OSP NAP 4.16667
112 3CMC NAD 4.16667
113 4D5G FAD 4.16667
114 4D5G TPP 4.16667
115 3KJS NAP 4.16667
116 3I6I NDP 4.16667
117 4ITU 1HS 4.16667
118 4ITU NAI 4.16667
119 1J3I NDP 4.16667
120 2AWN ADP 4.16667
121 1E3W NAD 4.16667
122 2KCE D16 4.16667
123 1NFQ NAI 4.16667
124 3CIF NAD 4.16667
125 3CIF G3H 4.16667
126 2QQ0 ANP 4.16667
127 4MP8 NAD 4.42478
128 4MP8 MLI 4.42478
129 5FB3 NDP 4.58333
130 3RS8 APR 4.58333
131 1Q19 SSC 4.58333
132 3LA3 2FT 4.58333
133 1FFU CDP 4.87805
134 1MJH ATP 4.93827
135 3RG9 WRA 5
136 3RG9 NDP 5
137 2WPF FAD 5
138 4MFZ MFK 5
139 1ZK7 FAD 5
140 2E2R 2OH 5
141 3V1Y NAD 5
142 2IV2 2MD 5
143 4KQI RBZ 5
144 4KQI NIO 5
145 4R57 ACO 5.11364
146 4XZ3 ACP 5.21739
147 1CER NAD 5.41667
148 2O3Z AI7 5.41667
149 6GKV SAH 5.41667
150 1TLL NAP 5.41667
151 2ZAT NAP 5.41667
152 6G1P CIT 5.41667
153 2PUL ACP 5.41667
154 3OLL EST 5.41667
155 4NBT NAD 5.41667
156 1T3Q MCN 5.55556
157 1APZ ASP 5.67376
158 1DR1 NAP 5.82011
159 1DR1 HBI 5.82011
160 1UUO ORO 5.83333
161 1UUO FMN 5.83333
162 4K5S FAD 5.83333
163 2CNE DFJ 5.83333
164 2D3M COA 5.83333
165 3JUC PCA 5.88235
166 4OR7 NAP 6.06061
167 2DTJ THR 6.17978
168 3TN7 NJP 6.25
169 2YVK MRU 6.25
170 3A28 NAD 6.25
171 4J7H TRH 6.25
172 6GEH FAD 6.25
173 2WPU KYT 6.28931
174 3RDO BTN 6.53595
175 5WP4 SAH 6.66667
176 2WOX NDP 6.66667
177 4QYS PLP SEP 6.66667
178 1W0J ADP BEF 6.66667
179 5IXK 6EW 6.66667
180 4MGB XDH 6.66667
181 4MG7 27H 6.66667
182 3TWO NDP 6.66667
183 3WBF NAP 6.66667
184 1F8Y 5MD 7.00637
185 3AD8 FAD 7.07071
186 3AD8 PYC 7.07071
187 4EHU ANP 7.08333
188 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 7.08333
189 2JDR L20 7.08333
190 4KRI SAH 7.08333
191 3SJ7 NDP 7.08333
192 2W2X GSP 7.25806
193 3IA4 NDP 7.40741
194 4EUE NAI 7.5
195 5YU3 NAD 7.5
196 5YU3 PRO 7.5
197 5L7G 6QE 7.5
198 3S5W FAD 7.5
199 6ENO BJ8 7.5
200 4C5N PXL 7.5
201 3WR7 COA 7.64706
202 4BX7 B4F 7.8125
203 4P6W MOF 7.91667
204 4EIL NDP 7.91667
205 1RHC F42 ACN 7.91667
206 4WQM FAD 7.91667
207 1H5Q NAP 7.91667
208 1AE1 NAP 7.91667
209 2W9S NDP 8.07453
210 3BQD DAY 8.33333
211 5G5W R8C 8.33333
212 6F9Q NAD 8.33333
213 2VPQ ANP 8.33333
214 4LAE 1VM 8.38323
215 4LAE NAP 8.38323
216 4P5E N6P 8.55263
217 1LSS NAD 8.57143
218 4FN4 NAD 8.75
219 5WS9 AMP 8.75
220 5VN0 NAI 8.75
221 1Z82 NDP 8.75
222 1YKJ FAD 9.16667
223 1YKJ PHB 9.16667
224 4EN4 GT0 9.16667
225 4EN4 GT1 9.16667
226 4EN4 ATP 9.16667
227 2X7J TPP 9.16667
228 1D4D FAD 9.16667
229 6F7L FAD 9.16667
230 2ZXI FAD 9.58333
231 4MFL MFK 9.58333
232 2B6N ALA PRO THR 9.58333
233 4J7U YTZ 9.72222
234 4J7U NAP 9.72222
235 4RSE A6V 10
236 5G5G MCN 10.0437
237 3ZOK NAD 10.0529
238 3D78 NBB 10.084
239 3BEO UD1 10.4167
240 1U70 MTX 10.7527
241 1U70 NDP 10.7527
242 5JO1 6LM 10.8108
243 1XG5 NAP 10.8333
244 2G77 GDP 10.8333
245 1CXZ GSP 11.6279
246 4LSJ LSJ 11.6279
247 6CI9 NAP 11.6667
248 5THQ NDP 11.6667
249 1M2Z DEX 11.6732
250 1AOE NDP 12.0833
251 1AOE GW3 12.0833
252 4P6X HCY 12.1569
253 1KQF MGD 12.5
254 2F59 INI 12.7389
255 2ZSC BTN 12.766
256 2B4R NAD 13.3333
257 5E4R NAP 14.1667
258 2QA1 FAD 14.1667
259 1RM0 D6P 14.5833
260 2A3I C0R 15
261 1G8K MGD 16.5414
262 2H92 C5P 16.895
263 5MWY YNU 17.5
264 2AX9 BHM 18.75
265 2XKO AKG 19.1011
266 5ODQ 9SB 20.4167
267 1LNX URI 22.2222
Pocket No.: 2; Query (leader) PDB : 5HWK; Ligand: BEZ; Similar sites found with APoc: 45
This union binding pocket(no: 2) in the query (biounit: 5hwk.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 4POO SAM 1
2 1KMQ GNP 1.63043
3 5UR6 8KM 2.20994
4 6APL C5P 2.5
5 1DQS NAD 2.5
6 2FJK 13P 2.5
7 2HJR APR 2.5
8 3EEL 53T 2.64317
9 1XHL NDP 2.91667
10 5W3K 9TY 2.91667
11 1DUB CAA 2.91667
12 2ZRU FMN 3.33333
13 1Q1R FAD 3.7123
14 2DKH FAD 3.75
15 4NVQ 2OD 3.75
16 2R5N RP5 3.75
17 4P53 NAI 3.75
18 1Q3Q ANP 4.16667
19 4D3F NAP 4.16667
20 4PLT OXM 4.22961
21 4PLT NAI 4.22961
22 1QO8 FAD 4.58333
23 1LDN NAD 4.58333
24 2AQX ATP 4.58333
25 4KXL 6C6 4.60526
26 2WPF WPF 5
27 3G5D 1N1 5
28 4XB2 HSE 5
29 4XB2 NDP 5
30 1HYH NAD 5
31 1DJN FMN 5
32 2X1L ADN 5.41667
33 4CQM NAP 5.83333
34 2E5V FAD 6.25
35 2VSS V55 6.25
36 4JNE ATP 7.5
37 4C5N ACP 7.5
38 3NOJ PYR 7.56302
39 4YAG NAI 9.58333
40 4PU6 ASP 9.64467
41 2B99 RDL 10.2564
42 4UXH T5A 17.3913
43 2DTX BMA 17.5
44 2AE2 NAP 20.7692
45 4US3 TRP 21.6667
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