Receptor
PDB id Resolution Class Description Source Keywords
1PX0 1.9 Å EC: 4.5.-.- CRYSTAL STRUCTURE OF THE HALOALCOHOL DEHALOGENASE HHEC COMPLEXED WITH THE HALOALCOHOL MIMIC (R)-1-PARA-NITRO- P HENYL-2-AZIDO-ETHANOL AGROBACTERIUM TUMEFACIENS HALOALCOHOL DEHALOGENASE HALOHYDRIN DEHALOGENASE HALOHYDRIN HYDROGEN-HALIDE LYASE SDR FAMILY SHORT-CHAIN DEHYDROGENASE/REDUCTASE ROSSMANN FOLD
Ref.: STRUCTURE AND MECHANISM OF A BACTERIAL HALOALCOHOL DEHALOGENASE: A NEW VARIATION OF THE SHORT-CHAIN DEHYDROGENASE/REDUCTASE FOLD WITHOUT AN NAD(P)H BINDING SITE EMBO J. V. 22 4933 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RPN A:1001;
B:1002;
C:1003;
D:1004;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
208.174 C8 H8 N4 O3 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ZMT 1.7 Å EC: 4.5.-.- STRUCTURE OF HALOALCOHOL DEHALOGENASE HHEC OF AGROBACTERIUM RADIOBACTER AD1 IN COMPLEX WITH (R)-PARA-NITRO STYRENE O XIDE, WITH A WATER MOLECULE IN THE HALIDE-BINDING SITE AGROBACTERIUM TUMEFACIENS HALOALCOHOL DEHALOGENASE HALOHYDRIN DEHALOGENASE EPOXIDE CATALYSIS ENANTIOSELECTIVITY LYASE
Ref.: STRUCTURAL BASIS FOR THE ENANTIOSELECTIVITY OF AN EPOXIDE RING OPENING REACTION CATALYZED BY HALO ALCOHOL DEHALOGENASE HHEC. J.AM.CHEM.SOC. V. 127 13338 2005
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1ZMT - RNO C8 H7 N O3 c1cc(ccc1[....
2 1PX0 - RPN C8 H8 N4 O3 c1cc(ccc1[....
3 1PWZ - RSO C8 H8 O c1ccc(cc1)....
4 1ZO8 - SNO C8 H7 N O3 c1cc(ccc1[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4IXW - IXW C6 H10 O3 CCOC(=O)C[....
2 4IXT - 1H1 C7 H11 N O3 CCOC(=O)C[....
3 1ZMT - RNO C8 H7 N O3 c1cc(ccc1[....
4 1PX0 - RPN C8 H8 N4 O3 c1cc(ccc1[....
5 1PWZ - RSO C8 H8 O c1ccc(cc1)....
6 1ZO8 - SNO C8 H7 N O3 c1cc(ccc1[....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4IXW - IXW C6 H10 O3 CCOC(=O)C[....
2 4IXT - 1H1 C7 H11 N O3 CCOC(=O)C[....
3 1ZMT - RNO C8 H7 N O3 c1cc(ccc1[....
4 1PX0 - RPN C8 H8 N4 O3 c1cc(ccc1[....
5 1PWZ - RSO C8 H8 O c1ccc(cc1)....
6 1ZO8 - SNO C8 H7 N O3 c1cc(ccc1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RPN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 RPN 1 1
2 R8P 0.434783 0.690476
Similar Ligands (3D)
Ligand no: 1; Ligand: RPN; Similar ligands found: 213
No: Ligand Similarity coefficient
1 4AF 0.9568
2 J1K 0.9552
3 B15 0.9395
4 7N8 0.9391
5 856 0.9385
6 JW8 0.9312
7 RYY 0.9290
8 L4K 0.9238
9 EYJ 0.9226
10 535 0.9223
11 SJK 0.9210
12 R7T 0.9197
13 RZ0 0.9195
14 VD9 0.9192
15 RYV 0.9160
16 14N 0.9155
17 M25 0.9148
18 GJG 0.9145
19 5O6 0.9139
20 HMZ 0.9131
21 TEF 0.9127
22 HNT 0.9121
23 KU1 0.9115
24 EYY 0.9106
25 C0V 0.9103
26 3C5 0.9095
27 4BX 0.9086
28 5VU 0.9079
29 8EU 0.9074
30 4AU 0.9073
31 I2E 0.9073
32 BXS 0.9072
33 M28 0.9071
34 36M 0.9055
35 D8Q 0.9050
36 0A1 0.9050
37 3UF 0.9045
38 TBL 0.9042
39 Z79 0.9032
40 PPN 0.9026
41 5RD 0.9026
42 A05 0.9020
43 3W3 0.9011
44 G8V 0.9008
45 4CF 0.9008
46 27K 0.9000
47 BVS 0.8999
48 9VZ 0.8992
49 8YH 0.8990
50 NAL 0.8989
51 RYJ 0.8982
52 9JH 0.8979
53 6N4 0.8977
54 EZ1 0.8973
55 D1G 0.8969
56 1AJ 0.8968
57 5M2 0.8963
58 MMJ 0.8958
59 DVK 0.8951
60 CX5 0.8949
61 60L 0.8944
62 9VQ 0.8942
63 LR8 0.8939
64 GF7 0.8938
65 3W6 0.8936
66 WDW 0.8928
67 3TC 0.8926
68 4HG 0.8919
69 D2G 0.8917
70 CT0 0.8912
71 LEG 0.8903
72 4VY 0.8894
73 EPE 0.8892
74 N9M 0.8890
75 NK5 0.8884
76 613 0.8883
77 00G 0.8869
78 3O5 0.8867
79 0OO 0.8867
80 JVD 0.8865
81 KLS 0.8865
82 6DH 0.8861
83 RV1 0.8860
84 FQV 0.8858
85 0K7 0.8850
86 109 0.8849
87 H4E 0.8846
88 NFZ 0.8841
89 S7S 0.8841
90 UN9 0.8840
91 M29 0.8839
92 S0A 0.8833
93 K3D 0.8830
94 B41 0.8828
95 7PS 0.8827
96 UN3 0.8825
97 14Z 0.8824
98 V2Z 0.8824
99 JSX 0.8821
100 A7Q 0.8818
101 GNR 0.8813
102 S1D 0.8813
103 X6W 0.8810
104 I3E 0.8810
105 BSA 0.8805
106 EUH 0.8805
107 F91 0.8801
108 HHB 0.8800
109 ESJ 0.8800
110 J4K 0.8798
111 YPN 0.8796
112 RKY 0.8795
113 Q2S 0.8792
114 1Q1 0.8790
115 1HR 0.8784
116 Y27 0.8781
117 250 0.8780
118 8V8 0.8776
119 D1Y 0.8769
120 TCL 0.8765
121 531 0.8764
122 PIR 0.8761
123 HPX 0.8755
124 YE6 0.8751
125 VBC 0.8749
126 YTZ 0.8739
127 1XS 0.8737
128 6FG 0.8733
129 0OY 0.8733
130 6C8 0.8732
131 DBE 0.8730
132 OJM 0.8727
133 RVD 0.8725
134 LTT 0.8724
135 A6Z 0.8723
136 S46 0.8722
137 4MP 0.8718
138 HDI 0.8717
139 3AD 0.8711
140 TFM 0.8710
141 MQR 0.8708
142 A98 0.8705
143 WDT 0.8705
144 22F 0.8705
145 GHQ 0.8703
146 9KZ 0.8702
147 3NM 0.8699
148 28A 0.8697
149 0QA 0.8692
150 6C5 0.8688
151 HS6 0.8688
152 5GV 0.8678
153 JF5 0.8676
154 WVV 0.8675
155 AVA 0.8674
156 EAT 0.8674
157 1OS 0.8665
158 RVC 0.8664
159 NOS 0.8661
160 MQS 0.8655
161 QTG 0.8654
162 IM4 0.8654
163 QTD 0.8651
164 YIE 0.8650
165 BPW 0.8649
166 7PJ 0.8648
167 JPQ 0.8647
168 5TO 0.8646
169 M83 0.8644
170 4YZ 0.8644
171 AAN 0.8640
172 0J2 0.8640
173 CTN 0.8639
174 3S9 0.8636
175 STX 0.8633
176 JMM 0.8632
177 3IB 0.8631
178 F90 0.8626
179 1SF 0.8624
180 3D3 0.8624
181 NEO 0.8621
182 2O8 0.8618
183 3W1 0.8616
184 FMB 0.8615
185 A9B 0.8612
186 KWQ 0.8611
187 FQY 0.8601
188 S0F 0.8599
189 PF1 0.8596
190 5C1 0.8594
191 FMC 0.8589
192 5O5 0.8588
193 YIH 0.8587
194 1ZC 0.8586
195 C4F 0.8575
196 1BW 0.8572
197 PMM 0.8571
198 272 0.8571
199 CUT 0.8570
200 HA6 0.8567
201 ADN 0.8566
202 MZR 0.8560
203 27M 0.8559
204 F6R 0.8557
205 FNT 0.8554
206 PZX 0.8552
207 P93 0.8542
208 VCE 0.8542
209 BGK 0.8539
210 FB4 0.8535
211 0OM 0.8527
212 3D1 0.8516
213 CUQ 0.8509
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZMT; Ligand: RNO; 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: 1zmt.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1ZMT; Ligand: RNO; 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: 1zmt.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1ZMT; Ligand: RNO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1zmt.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1ZMT; Ligand: RNO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1zmt.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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