Receptor
PDB id Resolution Class Description Source Keywords
3A8M 1.32 Å EC: 4.2.1.84 CRYSTAL STRUCTURE OF NITRILE HYDRATASE MUTANT Y72F COMPLEXED TRIMETHYLACETONITRILE 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...
MG B:301;
B:302;
B:303;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
TAN B:213;
Valid;
none;
submit data
83.132 C5 H9 N 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: TAN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TAN 1 1
2 CNH 0.538462 0.642857
Similar Ligands (3D)
Ligand no: 1; Ligand: TAN; Similar ligands found: 180
No: Ligand Similarity coefficient
1 TB0 1.0000
2 ETF 0.9930
3 VSO 0.9929
4 HSW 0.9819
5 8FH 0.9674
6 2HP 0.9630
7 MMQ 0.9612
8 03S 0.9608
9 2PA 0.9562
10 CHT 0.9562
11 9XN 0.9532
12 FPO 0.9508
13 GB 0.9492
14 FUS 0.9491
15 TBU 0.9490
16 TMO 0.9478
17 PO4 0.9456
18 PEJ 0.9444
19 ART 0.9438
20 EFS 0.9437
21 FJO 0.9431
22 BF4 0.9425
23 GLV 0.9413
24 XPO 0.9411
25 ETM 0.9399
26 PPF 0.9393
27 8X3 0.9377
28 WO6 0.9350
29 GOA 0.9347
30 TAY 0.9330
31 BU4 0.9310
32 TAU 0.9310
33 2A3 0.9308
34 VX 0.9307
35 COM 0.9300
36 LAC 0.9300
37 PPI 0.9294
38 AOA 0.9292
39 GXV 0.9291
40 ALA 0.9291
41 GOL 0.9287
42 3GR 0.9287
43 HVB 0.9276
44 BTL 0.9269
45 AKR 0.9265
46 FAH 0.9244
47 DZZ 0.9225
48 GLY 0.9214
49 POA 0.9204
50 2HE 0.9204
51 ABA 0.9196
52 9SB 0.9193
53 P7I 0.9189
54 HAE 0.9182
55 61G 0.9164
56 MGX 0.9151
57 HIU 0.9129
58 HUI 0.9124
59 03W 0.9117
60 BUB 0.9115
61 PRI 0.9112
62 F3V 0.9108
63 TSZ 0.9107
64 AGU 0.9107
65 1AC 0.9104
66 NIE 0.9104
67 MR3 0.9100
68 BAL 0.9089
69 NMU 0.9082
70 DGY 0.9080
71 SMB 0.9079
72 F50 0.9077
73 2MZ 0.9075
74 NHY 0.9068
75 5MP 0.9066
76 1BP 0.9059
77 1MZ 0.9058
78 3TR 0.9055
79 2AI 0.9054
80 2A1 0.9049
81 4MZ 0.9046
82 PYR 0.9043
83 HOW 0.9041
84 J3K 0.9040
85 THR 0.9031
86 CYS 0.9013
87 2HA 0.9008
88 1CB 0.9003
89 39J 0.9002
90 CP2 0.8994
91 D2P 0.8994
92 SER 0.8994
93 6SP 0.8984
94 MEU 0.8983
95 4AX 0.8983
96 NCM 0.8980
97 JZ6 0.8979
98 DSN 0.8979
99 BMD 0.8977
100 R3W 0.8975
101 2RA 0.8974
102 5KX 0.8973
103 SAR 0.8967
104 GBL 0.8966
105 A3B 0.8961
106 DBB 0.8961
107 HLT 0.8958
108 BAQ 0.8949
109 DAL 0.8939
110 ATO 0.8938
111 TZZ 0.8932
112 ES3 0.8931
113 NIS 0.8929
114 3BB 0.8927
115 1SP 0.8925
116 BUA 0.8924
117 DE2 0.8915
118 BXA 0.8913
119 PXO 0.8913
120 AMT 0.8904
121 OXL 0.8897
122 BUQ 0.8896
123 BYZ 0.8884
124 MLI 0.8882
125 BAE 0.8882
126 HGY 0.8875
127 MZY 0.8874
128 CP 0.8870
129 ALQ 0.8865
130 9A4 0.8858
131 3MT 0.8857
132 2OP 0.8855
133 DXX 0.8852
134 HBS 0.8851
135 MZ0 0.8850
136 OXM 0.8846
137 PYM 0.8844
138 BRP 0.8837
139 C2N 0.8833
140 HBR 0.8830
141 ICN 0.8828
142 3OH 0.8827
143 3HR 0.8826
144 HV2 0.8826
145 DCY 0.8821
146 FMS 0.8816
147 EGD 0.8813
148 MLA 0.8806
149 TFS 0.8800
150 PYZ 0.8796
151 3ZS 0.8784
152 NAK 0.8773
153 SSN 0.8773
154 TF4 0.8766
155 DMG 0.8764
156 OXD 0.8756
157 BUO 0.8755
158 192 0.8748
159 ATQ 0.8733
160 PUT 0.8726
161 FCN 0.8703
162 MPD 0.8690
163 ASP 0.8679
164 PRO 0.8670
165 XAP 0.8646
166 TCV 0.8638
167 AKB 0.8629
168 BVG 0.8626
169 NVI 0.8625
170 PAE 0.8621
171 40O 0.8615
172 DTL 0.8608
173 3CL 0.8607
174 2EZ 0.8592
175 S0H 0.8588
176 VAL 0.8584
177 C5J 0.8566
178 TB6 0.8550
179 TFB 0.8535
180 ACT 0.8518
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
APoc FAQ
Feedback