Receptor
PDB id Resolution Class Description Source Keywords
3A8H 1.66 Å EC: 4.2.1.84 CRYSTAL STRUCTURE OF NITRILE HYDRATASE MUTANT S113A COMPLEXE TRIMETHYLACETAMIDE RHODOCOCCUS ERYTHROPOLIS NITRILE HYDRATASE FE IRON LYASE METAL-BINDING OXIDATION
Ref.: KINETIC AND STRUCTURAL STUDIES ON ROLES OF THE SERI AND A STRICTLY CONSERVED TYROSINE RESIDUE IN NITRIL HYDRATASE J.BIOL.INORG.CHEM. V. 15 655 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:300;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
TAY B:300;
Valid;
none;
submit data
101.147 C5 H11 N O CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3A8H 1.66 Å EC: 4.2.1.84 CRYSTAL STRUCTURE OF NITRILE HYDRATASE MUTANT S113A COMPLEXE TRIMETHYLACETAMIDE RHODOCOCCUS ERYTHROPOLIS NITRILE HYDRATASE FE IRON LYASE METAL-BINDING OXIDATION
Ref.: KINETIC AND STRUCTURAL STUDIES ON ROLES OF THE SERI AND A STRICTLY CONSERVED TYROSINE RESIDUE IN NITRIL HYDRATASE J.BIOL.INORG.CHEM. V. 15 655 2010
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3X26 - TAN C5 H9 N CC(C)(C)C#....
2 2ZPH - TB0 C5 H9 N CC(C)(C)[N....
3 3A8H - TAY C5 H11 N O CC(C)(C)C(....
4 2ZPF - TB0 C5 H9 N CC(C)(C)[N....
5 2ZPE - TB0 C5 H9 N CC(C)(C)[N....
6 2ZPI - TB0 C5 H9 N CC(C)(C)[N....
7 3A8G - TAN C5 H9 N CC(C)(C)C#....
8 3WVE - TAN C5 H9 N CC(C)(C)C#....
9 2ZPG - TB0 C5 H9 N CC(C)(C)[N....
10 3A8O - TAY C5 H11 N O CC(C)(C)C(....
11 3A8M - TAN C5 H9 N CC(C)(C)C#....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3X26 - TAN C5 H9 N CC(C)(C)C#....
2 2ZPH - TB0 C5 H9 N CC(C)(C)[N....
3 3A8H - TAY C5 H11 N O CC(C)(C)C(....
4 2ZPF - TB0 C5 H9 N CC(C)(C)[N....
5 2ZPE - TB0 C5 H9 N CC(C)(C)[N....
6 2ZPI - TB0 C5 H9 N CC(C)(C)[N....
7 3A8G - TAN C5 H9 N CC(C)(C)C#....
8 3WVE - TAN C5 H9 N CC(C)(C)C#....
9 2ZPG - TB0 C5 H9 N CC(C)(C)[N....
10 3A8O - TAY C5 H11 N O CC(C)(C)C(....
11 3A8M - TAN C5 H9 N CC(C)(C)C#....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3X26 - TAN C5 H9 N CC(C)(C)C#....
2 2ZPH - TB0 C5 H9 N CC(C)(C)[N....
3 3A8H - TAY C5 H11 N O CC(C)(C)C(....
4 2ZPF - TB0 C5 H9 N CC(C)(C)[N....
5 2ZPE - TB0 C5 H9 N CC(C)(C)[N....
6 2ZPI - TB0 C5 H9 N CC(C)(C)[N....
7 3A8G - TAN C5 H9 N CC(C)(C)C#....
8 3WVE - TAN C5 H9 N CC(C)(C)C#....
9 2ZPG - TB0 C5 H9 N CC(C)(C)[N....
10 3A8O - TAY C5 H11 N O CC(C)(C)C(....
11 3A8M - TAN C5 H9 N CC(C)(C)C#....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TAY; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TAY 1 1
2 ACM 0.461538 0.6875
Similar Ligands (3D)
Ligand no: 1; Ligand: TAY; Similar ligands found: 250
No: Ligand Similarity coefficient
1 PPF 1.0000
2 1AC 0.9764
3 HLT 0.9672
4 ETF 0.9666
5 CHT 0.9645
6 03W 0.9632
7 DGY 0.9632
8 HSW 0.9595
9 VX 0.9592
10 ALA 0.9576
11 ALQ 0.9571
12 CYS 0.9566
13 DAL 0.9560
14 SER 0.9550
15 ODV 0.9550
16 FMS 0.9549
17 LAC 0.9536
18 HBR 0.9533
19 8X3 0.9529
20 2OP 0.9523
21 HIU 0.9520
22 NAK 0.9519
23 VSO 0.9512
24 XPO 0.9508
25 ICN 0.9507
26 DE2 0.9504
27 2RA 0.9500
28 HUI 0.9489
29 192 0.9480
30 TAU 0.9480
31 SMB 0.9480
32 39J 0.9479
33 NIS 0.9479
34 OXL 0.9474
35 OXM 0.9469
36 HGY 0.9463
37 DSN 0.9447
38 HBS 0.9442
39 2HE 0.9441
40 OXD 0.9423
41 BAE 0.9421
42 POA 0.9421
43 PYR 0.9417
44 BU4 0.9416
45 P7I 0.9409
46 COM 0.9407
47 C2N 0.9405
48 DXX 0.9402
49 TFS 0.9401
50 ETM 0.9385
51 3HR 0.9383
52 DCY 0.9373
53 MLA 0.9372
54 CYH 0.9368
55 CXL 0.9368
56 NCM 0.9362
57 9SB 0.9356
58 CNH 0.9353
59 THR 0.9342
60 MLI 0.9342
61 FCN 0.9341
62 TAN 0.9330
63 HV2 0.9328
64 TF4 0.9326
65 HAI 0.9325
66 TB0 0.9321
67 8FH 0.9307
68 MRY 0.9306
69 PYM 0.9303
70 IVA 0.9298
71 6SP 0.9293
72 BUO 0.9280
73 5Y9 0.9273
74 DMG 0.9270
75 1CB 0.9269
76 7EX 0.9267
77 3ZS 0.9260
78 VAL 0.9258
79 3HL 0.9251
80 BTL 0.9240
81 3PY 0.9226
82 PRS 0.9222
83 AKB 0.9217
84 ABA 0.9206
85 RP7 0.9206
86 MMQ 0.9194
87 PRO 0.9192
88 AOA 0.9189
89 3OH 0.9185
90 BAL 0.9175
91 PAE 0.9169
92 LER 0.9151
93 DBB 0.9147
94 2KT 0.9143
95 CP 0.9137
96 4AX 0.9133
97 TFB 0.9133
98 QFH 0.9115
99 HSL 0.9105
100 HSE 0.9085
101 DAB 0.9085
102 23B 0.9069
103 GOL 0.9067
104 WTZ 0.9067
105 MPD 0.9063
106 BUA 0.9062
107 KIV 0.9058
108 KG7 0.9054
109 SAR 0.9051
110 MB3 0.9049
111 MMZ 0.9045
112 MLM 0.9036
113 DPR 0.9033
114 KSW 0.9026
115 BUB 0.9024
116 XAP 0.9008
117 BUQ 0.9003
118 SAT 0.8993
119 AC5 0.8991
120 SSN 0.8989
121 TB6 0.8972
122 40O 0.8970
123 IQ0 0.8963
124 HPY 0.8962
125 HZP 0.8961
126 ALO 0.8958
127 A3B 0.8955
128 EFS 0.8946
129 C5J 0.8945
130 GBL 0.8937
131 AAE 0.8934
132 DMI 0.8931
133 BAQ 0.8931
134 GLY 0.8929
135 S0H 0.8928
136 3ZQ 0.8923
137 FAH 0.8920
138 VAH 0.8912
139 GLV 0.8909
140 FLA 0.8906
141 PRI 0.8905
142 PPI 0.8905
143 GOA 0.8895
144 DZZ 0.8888
145 A2Q 0.8878
146 UYA 0.8871
147 PAV 0.8857
148 DTI 0.8854
149 3MT 0.8845
150 HDA 0.8845
151 F3V 0.8844
152 L60 0.8833
153 1SP 0.8829
154 ILE 0.8825
155 AKR 0.8814
156 PAF 0.8810
157 1Y8 0.8807
158 CIZ 0.8803
159 4DX 0.8803
160 3TR 0.8802
161 2A3 0.8799
162 2A1 0.8789
163 GG6 0.8787
164 SIN 0.8781
165 HOW 0.8781
166 IPH 0.8779
167 P1R 0.8774
168 ASP 0.8773
169 ATQ 0.8771
170 0PY 0.8770
171 2AI 0.8769
172 DCD 0.8769
173 NIE 0.8768
174 DUC 0.8767
175 HVK 0.8766
176 6HQ 0.8765
177 YHO 0.8764
178 B20 0.8763
179 BNZ 0.8762
180 9PO 0.8757
181 AMT 0.8754
182 7VD 0.8754
183 HAE 0.8753
184 L89 0.8753
185 FP2 0.8752
186 76X 0.8751
187 RUU 0.8749
188 F50 0.8748
189 AGU 0.8748
190 CAQ 0.8745
191 HVB 0.8744
192 1AN 0.8742
193 1MZ 0.8741
194 MR3 0.8738
195 MZY 0.8735
196 93Q 0.8733
197 LGA 0.8732
198 PO4 0.8730
199 HRZ 0.8727
200 MZ0 0.8725
201 2IM 0.8725
202 GXV 0.8724
203 2HP 0.8724
204 4MZ 0.8723
205 MBN 0.8719
206 8LG 0.8718
207 92Z 0.8717
208 V1L 0.8716
209 PHZ 0.8713
210 2MZ 0.8712
211 HYN 0.8712
212 OXE 0.8711
213 3AP 0.8709
214 NHY 0.8705
215 KPL 0.8705
216 TBU 0.8701
217 J3K 0.8696
218 FPO 0.8694
219 R3W 0.8693
220 TMO 0.8692
221 2AP 0.8688
222 93B 0.8686
223 BEW 0.8685
224 BF4 0.8684
225 280 0.8678
226 4XX 0.8677
227 BDR 0.8674
228 4AP 0.8673
229 MGX 0.8670
230 WOT 0.8666
231 1DQ 0.8636
232 MAE 0.8632
233 61G 0.8629
234 NMU 0.8629
235 03S 0.8621
236 3SY 0.8619
237 SVJ 0.8617
238 TLA 0.8616
239 1XX 0.8609
240 XYP 0.8606
241 2PA 0.8603
242 5MP 0.8595
243 GXE 0.8590
244 GB 0.8588
245 1BP 0.8587
246 JZ6 0.8582
247 ALF 0.8580
248 5KX 0.8568
249 RIP 0.8564
250 XYS 0.8561
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3A8H; Ligand: TAY; 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: 3a8h.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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