Receptor
PDB id Resolution Class Description Source Keywords
2ZPH 1.59 Å EC: 4.2.1.84 COMPLEX OF FE-TYPE NITRILE HYDRATASE WITH TERT- BUTYLISONITRILE, PHOTO-ACTIVATED FOR 340MIN AT 293K RHODOCOCCUS ERYTHROPOLIS LYASE IRON METAL-BINDING OXIDATION
Ref.: CATALYTIC MECHANISM OF NITRILE HYDRATASE PROPOSED BY TIME-RESOLVED X-RAY CRYSTALLOGRAPHY USING A NOVEL SUBSTRATE, TERT-BUTYLISONITRILE J.BIOL.CHEM. V. 283 36617 2008
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 A:602;
A:603;
B:601;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
TB0 A:301;
Valid;
none;
submit data
83.132 C5 H9 N CC(C)...
TRS B:1901;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(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: TB0; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 TB0 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: TB0; Similar ligands found: 174
No: Ligand Similarity coefficient
1 CNH 1.0000
2 TAN 1.0000
3 VSO 0.9840
4 ETF 0.9793
5 HSW 0.9787
6 03S 0.9710
7 ETM 0.9640
8 CHT 0.9609
9 8FH 0.9580
10 GB 0.9574
11 EFS 0.9562
12 2HP 0.9550
13 MMQ 0.9535
14 9XN 0.9527
15 TAU 0.9519
16 FPO 0.9510
17 2PA 0.9508
18 COM 0.9507
19 PO4 0.9492
20 TBU 0.9491
21 FJO 0.9473
22 XPO 0.9472
23 FUS 0.9469
24 P7I 0.9466
25 TMO 0.9449
26 VX 0.9445
27 ART 0.9439
28 POA 0.9436
29 2HE 0.9436
30 BF4 0.9431
31 9SB 0.9421
32 PPF 0.9374
33 PEJ 0.9374
34 WO6 0.9360
35 8X3 0.9343
36 LAC 0.9342
37 TAY 0.9321
38 GLV 0.9319
39 PPI 0.9290
40 BTL 0.9271
41 GOA 0.9266
42 61G 0.9245
43 2A3 0.9243
44 ALA 0.9227
45 3GR 0.9223
46 FAH 0.9219
47 AKR 0.9212
48 GLY 0.9211
49 GXV 0.9198
50 GOL 0.9198
51 HVB 0.9183
52 BU4 0.9181
53 NIE 0.9148
54 J3K 0.9147
55 AOA 0.9131
56 SMB 0.9111
57 PYR 0.9109
58 F50 0.9107
59 HUI 0.9102
60 F3V 0.9093
61 1AC 0.9088
62 R3W 0.9088
63 HAE 0.9081
64 BAL 0.9070
65 TSZ 0.9069
66 DZZ 0.9068
67 HIU 0.9054
68 1BP 0.9039
69 1SP 0.9035
70 FW5 0.9030
71 THR 0.9019
72 BUB 0.9018
73 39J 0.9015
74 MGX 0.9011
75 CYS 0.9003
76 03W 0.8999
77 DGY 0.8999
78 ABA 0.8998
79 DSN 0.8992
80 2A1 0.8984
81 MTG 0.8983
82 BUA 0.8982
83 NMU 0.8971
84 NCM 0.8971
85 BXA 0.8965
86 SER 0.8963
87 AGU 0.8959
88 2RA 0.8957
89 PRI 0.8952
90 CP2 0.8947
91 4AX 0.8936
92 A3B 0.8933
93 DBB 0.8933
94 NHY 0.8930
95 TZZ 0.8930
96 BMD 0.8926
97 PYZ 0.8924
98 SAR 0.8924
99 BUQ 0.8898
100 OPE 0.8894
101 BYZ 0.8893
102 3BB 0.8893
103 GBL 0.8887
104 3TR 0.8873
105 DXX 0.8871
106 1MZ 0.8871
107 4MZ 0.8871
108 5MP 0.8866
109 MSF 0.8865
110 2MZ 0.8864
111 ES3 0.8864
112 MR3 0.8862
113 C2N 0.8861
114 DSS 0.8860
115 2AI 0.8851
116 HBS 0.8849
117 3HR 0.8849
118 6SP 0.8849
119 PGA 0.8843
120 HOW 0.8837
121 SLP 0.8837
122 DMG 0.8836
123 MLI 0.8835
124 JZ6 0.8834
125 DCY 0.8834
126 DE2 0.8833
127 2OP 0.8830
128 1CB 0.8825
129 HBR 0.8817
130 PXO 0.8814
131 DAL 0.8814
132 HLT 0.8809
133 MEU 0.8807
134 BAQ 0.8806
135 5KX 0.8801
136 ALQ 0.8796
137 MZY 0.8780
138 OXM 0.8776
139 TFS 0.8756
140 3OH 0.8753
141 OXL 0.8753
142 NAK 0.8751
143 CP 0.8750
144 3ZS 0.8742
145 FMS 0.8741
146 192 0.8739
147 SSN 0.8738
148 HGY 0.8737
149 HSE 0.8736
150 ICN 0.8716
151 AMT 0.8713
152 BAE 0.8711
153 NVA 0.8700
154 OXD 0.8690
155 HV2 0.8687
156 PUT 0.8678
157 3MT 0.8676
158 EGD 0.8663
159 MPD 0.8657
160 PYM 0.8653
161 MZ0 0.8647
162 FCN 0.8631
163 ATQ 0.8629
164 MLA 0.8619
165 MTD 0.8615
166 DTL 0.8606
167 NVI 0.8598
168 9A4 0.8594
169 S0H 0.8588
170 PRO 0.8577
171 ACT 0.8564
172 AKB 0.8559
173 40O 0.8543
174 PAE 0.8533
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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