Receptor
PDB id Resolution Class Description Source Keywords
1HYO 1.3 Å EC: 3.7.1.2 CRYSTAL STRUCTURE OF FUMARYLACETOACETATE HYDROLASE COMPLEXED WITH 4-(HYDROXYMETHYLPHOSPHINOYL)-3-OXO-BUTANOIC A CID MUS MUSCULUS BETA-SANDWICH ROLL HYDROLASE
Ref.: MECHANISTIC INFERENCES FROM THE CRYSTAL STRUCTURE OF FUMARYLACETOACETATE HYDROLASE WITH A BOUND PHOSPHORUS-BASED INHIBITOR. J.BIOL.CHEM. V. 276 15284 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1009;
B:1010;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
CA A:1006;
B:1007;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
HBU A:1012;
B:1011;
 Valid;
Valid;
 none;
none;
 Ki = 84.8 uM
180.096 C5 H9 O5 P C[P@]...
MG A:1004;
B:1005;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
NI B:1008;
 Part of Protein;
 none;
 submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2HZY 1.35 Å EC: 3.7.1.2 MOUSE FUMARYLACETOACETATE HYDROLASE COMPLEXES WITH A TRANSITION-STATE MIMIC OF THE COMPLETE SUBSTRATE MUS MUSCULUS TRANSITION-STATE MIMICKING COMPLEX HYDROLASE
Ref.: SLOW-ONSET INHIBITION OF FUMARYLACETOACETATE HYDROLASE BY PHOSPHINATE MIMICS OF THE TETRAHEDRAL INTERMEDIATE: KINETICS, CRYSTAL STRUCTURE AND PHARMACOKINETICS. BIOCHEM.J. V. 402 251 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HZY Ki = 41 nM DHJ C7 H11 O7 P C(C[P@](=O....
2 1QCO - FUM C4 H4 O4 C(=C/C(=O)....
3 1HYO Ki = 84.8 uM HBU C5 H9 O5 P C[P@](=O)(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HZY Ki = 41 nM DHJ C7 H11 O7 P C(C[P@](=O....
2 1QCO - FUM C4 H4 O4 C(=C/C(=O)....
3 1HYO Ki = 84.8 uM HBU C5 H9 O5 P C[P@](=O)(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2HZY Ki = 41 nM DHJ C7 H11 O7 P C(C[P@](=O....
2 1QCO - FUM C4 H4 O4 C(=C/C(=O)....
3 1HYO Ki = 84.8 uM HBU C5 H9 O5 P C[P@](=O)(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HBU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 HBU 1 1
2 DHJ 0.5 0.771429
Similar Ligands (3D)
Ligand no: 1; Ligand: HBU; Similar ligands found: 210
No: Ligand Similarity coefficient
1 152 0.9654
2 AT3 0.9588
3 GVM 0.9564
4 TPO 0.9502
5 SEP 0.9486
6 3S5 0.9453
7 KMH 0.9392
8 KPA 0.9369
9 PEP 0.9363
10 4LR 0.9360
11 3PG 0.9341
12 PC 0.9335
13 13P 0.9330
14 CCE 0.9323
15 GPJ 0.9313
16 IP8 0.9308
17 8EW 0.9298
18 LUQ 0.9296
19 PPR 0.9286
20 PGH 0.9277
21 SPV 0.9270
22 G3H 0.9252
23 0V5 0.9252
24 GPF 0.9249
25 G3P 0.9243
26 FOM 0.9234
27 3HG 0.9227
28 6JN 0.9224
29 DHM 0.9222
30 OSE 0.9222
31 GZ3 0.9219
32 1X4 0.9216
33 MAH 0.9215
34 PLU 0.9211
35 GP9 0.9188
36 HG3 0.9186
37 F98 0.9182
38 7UC 0.9150
39 URP 0.9142
40 AKG 0.9140
41 ACH 0.9139
42 R67 0.9138
43 GLU 0.9138
44 1GP 0.9135
45 2JJ 0.9134
46 HPV 0.9133
47 5XB 0.9127
48 GUA 0.9097
49 2PG 0.9096
50 Q07 0.9090
51 P22 0.9087
52 9GB 0.9086
53 IXW 0.9065
54 E4P 0.9064
55 HMS 0.9059
56 DGL 0.9057
57 2BX 0.9054
58 RUJ 0.9046
59 3PO 0.9044
60 129 0.9043
61 OOG 0.9041
62 GLN 0.9034
63 DII 0.9027
64 DZA 0.9019
65 PEQ 0.9011
66 XSP 0.8999
67 AG2 0.8999
68 3SL 0.8995
69 650 0.8981
70 KPC 0.8973
71 LYS 0.8972
72 Q9Z 0.8970
73 2HG 0.8968
74 AHN 0.8959
75 URO 0.8954
76 UN1 0.8949
77 P23 0.8945
78 3YP 0.8942
79 R9M 0.8937
80 2IT 0.8933
81 LTL 0.8932
82 LPK 0.8931
83 MHO 0.8931
84 M44 0.8924
85 RP3 0.8923
86 0CG 0.8922
87 OAA 0.8914
88 SME 0.8910
89 GLO 0.8909
90 9YT 0.8906
91 DHI 0.8897
92 TIU 0.8897
93 ASP 0.8896
94 ENV 0.8894
95 DEZ 0.8888
96 98J 0.8887
97 0VT 0.8886
98 LEU 0.8886
99 0L1 0.8879
100 9J3 0.8878
101 TIH 0.8876
102 HCI 0.8874
103 HIS 0.8872
104 LX1 0.8869
105 S2G 0.8868
106 C5A 0.8868
107 1CO 0.8867
108 A3M 0.8867
109 CYX 0.8867
110 3BU 0.8866
111 HPN 0.8865
112 FOC 0.8862
113 FM4 0.8858
114 LFC 0.8858
115 SOR 0.8855
116 7BC 0.8854
117 MUC 0.8854
118 PSJ 0.8849
119 NLP 0.8843
120 RNS 0.8830
121 MTL 0.8830
122 41K 0.8829
123 ACA 0.8828
124 ONL 0.8825
125 LMR 0.8822
126 MLT 0.8822
127 AOS 0.8820
128 PHE 0.8817
129 PPK 0.8810
130 AL0 0.8809
131 DLY 0.8808
132 TAG 0.8807
133 K6V 0.8806
134 CIT 0.8805
135 MES 0.8799
136 CXP 0.8799
137 5LD 0.8787
138 PEZ 0.8785
139 DER 0.8784
140 ASN 0.8773
141 PPY 0.8772
142 3LR 0.8769
143 NFA 0.8765
144 RNT 0.8762
145 CS2 0.8761
146 OKG 0.8758
147 7C3 0.8756
148 MEV 0.8750
149 HIC 0.8747
150 SYM 0.8743
151 FK8 0.8742
152 9ON 0.8742
153 GBN 0.8738
154 ICT 0.8738
155 RAT 0.8737
156 DGN 0.8737
157 4TB 0.8736
158 LNO 0.8736
159 3PP 0.8733
160 OEM 0.8730
161 XYL 0.8727
162 RB5 0.8727
163 PO6 0.8720
164 GCO 0.8713
165 RBL 0.8710
166 FLC 0.8703
167 HFA 0.8698
168 S7A 0.8696
169 SOL 0.8694
170 11C 0.8693
171 LLH 0.8690
172 HGA 0.8686
173 XIZ 0.8686
174 9X6 0.8679
175 ITN 0.8679
176 MVH 0.8678
177 TLA 0.8675
178 M6H 0.8675
179 N6C 0.8675
180 KTA 0.8671
181 M74 0.8670
182 TRC 0.8668
183 FUD 0.8662
184 ROR 0.8660
185 ONH 0.8658
186 XRX 0.8650
187 GLR 0.8647
188 SRT 0.8645
189 N9J 0.8645
190 MEQ 0.8644
191 SHV 0.8644
192 TAR 0.8639
193 MPH 0.8633
194 DAS 0.8631
195 NCD 0.8629
196 QDK 0.8625
197 PBA 0.8625
198 SIF 0.8624
199 3OC 0.8621
200 XLS 0.8619
201 8TW 0.8617
202 DXG 0.8589
203 5XA 0.8588
204 0OC 0.8586
205 MF3 0.8567
206 DIR 0.8565
207 SSC 0.8545
208 1PS 0.8543
209 KDG 0.8543
210 ZZU 0.8504
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2HZY; Ligand: DHJ; 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: 2hzy.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2HZY; Ligand: DHJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2hzy.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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