-->
Receptor
PDB id Resolution Class Description Source Keywords
5M90 1.6 Å EC: 1.97.1.8 PCE REDUCTIVE DEHALOGENASE FROM S. MULTIVORANS IN COMPLEX WI TRIFLUOROPHENOL SULFUROSPIRILLUM MULTIVORANS DSM 12446ORGANISM_TAXID: 1150621 ORGANOHALIDE RESPIRATION ANAEROBIC CRYSTALLISATION COBALAMINOXIDOREDUCTASE
Ref.: COBAMIDE-MEDIATED ENZYMATIC REDUCTIVE DEHALOGENATIO LONG-RANGE ELECTRON TRANSFER. NAT COMMUN V. 8 15858 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEN B:505;
A:508;
B:506;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
120.152 C7 H8 N2 [H]/N...
GOL B:504;
A:507;
A:504;
A:505;
A:506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
JIF B:508;
B:507;
A:509;
Invalid;
Valid;
Valid;
none;
Atoms found LESS than expected: % Diff = 0;
none;
submit data
148.083 C6 H3 F3 O c1c(c...
BVQ A:503;
B:503;
Invalid;
Invalid;
none;
none;
submit data
1305.27 C57 H82 Co N16 O14 P CC1=C...
SF4 A:502;
A:501;
B:501;
B:502;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5M90 1.6 Å EC: 1.97.1.8 PCE REDUCTIVE DEHALOGENASE FROM S. MULTIVORANS IN COMPLEX WI TRIFLUOROPHENOL SULFUROSPIRILLUM MULTIVORANS DSM 12446ORGANISM_TAXID: 1150621 ORGANOHALIDE RESPIRATION ANAEROBIC CRYSTALLISATION COBALAMINOXIDOREDUCTASE
Ref.: COBAMIDE-MEDIATED ENZYMATIC REDUCTIVE DEHALOGENATIO LONG-RANGE ELECTRON TRANSFER. NAT COMMUN V. 8 15858 2017
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M92 - Y8I C6 H4 Br2 O c1cc(c(cc1....
2 5M8X - TC7 C6 H3 Cl3 O c1c(c(cc(c....
3 4UR0 - TCV C2 H Cl3 C(=C(Cl)Cl....
4 5MAA - B3R C6 H5 Br O c1cc(cc(c1....
5 5MA1 - T6C C6 H3 Cl3 O c1c(cc(c(c....
6 5M8Y - 3CH C6 H5 Cl O c1cc(cc(c1....
7 5M2G - TBP C6 H3 Br3 O c1c(cc(c(c....
8 5MA0 - DUB C6 H4 Cl2 O c1cc(c(c(c....
9 5M8W - 4CH C6 H5 Cl O c1cc(ccc1O....
10 5M8Z - ZTN C6 H4 F2 O c1cc(c(c(c....
11 4UR1 - CB0 C2 H2 Br2 C(=CBr)Br
12 5M90 - JIF C6 H3 F3 O c1c(cc(c(c....
13 5MA2 - IOL C6 H5 I O c1cc(ccc1O....
14 5M8U - BML C6 H5 Br O c1cc(ccc1O....
15 5M91 - 94N C6 H4 Br2 O c1cc(c(c(c....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M92 - Y8I C6 H4 Br2 O c1cc(c(cc1....
2 5M8X - TC7 C6 H3 Cl3 O c1c(c(cc(c....
3 4UR0 - TCV C2 H Cl3 C(=C(Cl)Cl....
4 5MAA - B3R C6 H5 Br O c1cc(cc(c1....
5 5MA1 - T6C C6 H3 Cl3 O c1c(cc(c(c....
6 5M8Y - 3CH C6 H5 Cl O c1cc(cc(c1....
7 5M2G - TBP C6 H3 Br3 O c1c(cc(c(c....
8 5MA0 - DUB C6 H4 Cl2 O c1cc(c(c(c....
9 5M8W - 4CH C6 H5 Cl O c1cc(ccc1O....
10 5M8Z - ZTN C6 H4 F2 O c1cc(c(c(c....
11 4UR1 - CB0 C2 H2 Br2 C(=CBr)Br
12 5M90 - JIF C6 H3 F3 O c1c(cc(c(c....
13 5MA2 - IOL C6 H5 I O c1cc(ccc1O....
14 5M8U - BML C6 H5 Br O c1cc(ccc1O....
15 5M91 - 94N C6 H4 Br2 O c1cc(c(c(c....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M92 - Y8I C6 H4 Br2 O c1cc(c(cc1....
2 5M8X - TC7 C6 H3 Cl3 O c1c(c(cc(c....
3 4UR0 - TCV C2 H Cl3 C(=C(Cl)Cl....
4 5MAA - B3R C6 H5 Br O c1cc(cc(c1....
5 5MA1 - T6C C6 H3 Cl3 O c1c(cc(c(c....
6 5M8Y - 3CH C6 H5 Cl O c1cc(cc(c1....
7 5M2G - TBP C6 H3 Br3 O c1c(cc(c(c....
8 5MA0 - DUB C6 H4 Cl2 O c1cc(c(c(c....
9 5M8W - 4CH C6 H5 Cl O c1cc(ccc1O....
10 5M8Z - ZTN C6 H4 F2 O c1cc(c(c(c....
11 4UR1 - CB0 C2 H2 Br2 C(=CBr)Br
12 5M90 - JIF C6 H3 F3 O c1c(cc(c(c....
13 5MA2 - IOL C6 H5 I O c1cc(ccc1O....
14 5M8U - BML C6 H5 Br O c1cc(ccc1O....
15 5M91 - 94N C6 H4 Br2 O c1cc(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: JIF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JIF 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5M90; Ligand: JIF; Similar sites found with APoc: 13
This union binding pocket(no: 1) in the query (biounit: 5m90.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5ZM4 AKG 1.96078
2 4DFU KAN 2.17391
3 3WQV GCS GCS GCS GCS GCS 2.27848
4 2ZX7 ZX7 2.63736
5 4WAS NAP 2.74725
6 1V1A KDG 2.91262
7 1SQI 869 3.81679
8 4XH4 PPI 5.04808
9 1M9H NAD 6.11511
10 1GT4 UNA 6.28931
11 1U0A BGC BGC BGC BGC 6.54206
12 1HKK NAA NAA AMI 8.51648
13 1XPK HMG 9.53608
Pocket No.: 2; Query (leader) PDB : 5M90; Ligand: JIF; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 5m90.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5Z99 SLB 1.50862
2 2VAR KDG 5.43131
3 2VAR KDF 5.43131
4 1TFZ 869 5.89623
5 5OYH T99 11.9171
Pocket No.: 3; Query (leader) PDB : 5M90; Ligand: JIF; Similar sites found with APoc: 180
This union binding pocket(no: 3) in the query (biounit: 5m90.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 4PIV NDP 1.07759
2 5A3T MMK 1.07759
3 1U6R ADP 1.31579
4 5DF1 NAP 1.63043
5 5DF1 58X 1.63043
6 5UFN SAH 1.68067
7 5DNK SAH 1.72414
8 5ULJ 0WD 1.74564
9 3OYZ ACO 1.84758
10 4S28 AIR 1.93966
11 4S28 SAH 1.93966
12 4CYI ATP 2.05479
13 3LKJ LKJ 2.12766
14 1JGT APC 2.15517
15 1JGT CMA 2.15517
16 4CJN MUR 2.15517
17 2BZG SAH 2.15517
18 4FXQ G9L 2.17391
19 5DMZ ADP 2.19178
20 1WOR RED 2.1978
21 2O3Z AI7 2.21402
22 1JLX GAL A2G MBN 2.31023
23 5TSH ANP 2.37069
24 1Z45 NAD 2.37069
25 5FP4 YC8 2.39521
26 3H4V NAP 2.43056
27 3H4V DVP 2.43056
28 6FRN FMN 2.43902
29 4IZY 1J2 2.43902
30 1WG8 SAM 2.45614
31 4I53 1C1 2.51397
32 2HK9 SKM 2.54545
33 5THQ NDP 2.57353
34 4NMC FAD 2.58621
35 3D91 REM 2.6393
36 3JQ3 ADP 2.73224
37 3VSE SAH 2.76382
38 4QC6 30N 2.7933
39 3NRR D16 2.80172
40 3G89 SAM 2.81124
41 4I54 1C1 2.83286
42 3GEG NAD 2.83401
43 3DOO SKM 2.88809
44 3SUD SUE 2.95567
45 2XCF BBQ 3.0303
46 4IGQ THR M3L GLN 3.05556
47 3DFR NDP 3.08642
48 4U0I 0LI 3.1746
49 4DP3 MMV 3.23276
50 4DP3 NDP 3.23276
51 4EIL FOL 3.23276
52 5YLT C7N 3.42205
53 5YLT SFG 3.42205
54 1QH9 LAC 3.44828
55 5X1M THG 3.44828
56 5X1M DHB 3.44828
57 2FY3 CHT 3.44828
58 4YBN FAD 3.57143
59 1N8V BDD 3.57143
60 2VBQ BSJ 3.63636
61 4QLX FMN 3.65297
62 3BGD SAH 3.84615
63 4RLQ 3SK 3.87931
64 3KYF 5GP 5GP 3.8961
65 5HPZ 68G 3.91061
66 2D37 NAD 3.97727
67 2D37 FMN 3.97727
68 4DXD 9PC 4.0404
69 3PPQ CHT 4.18006
70 1M5B BN1 4.18251
71 4F07 FAD 4.21053
72 2B3D FAD 4.41176
73 3QWI CUE 4.44444
74 3QWI NAP 4.44444
75 5GVL GI8 4.52489
76 5GVL PLG 4.52489
77 2J5B TYE 4.5977
78 1KUV CA5 4.83092
79 1FLM FMN 4.91803
80 3P2H NOO 4.97512
81 5X3D 7XL 5
82 2ZFU SAH 5.11628
83 3NZK C90 5.14469
84 2EJU SAH 5.29101
85 4KRI SAH 5.31178
86 4L2I FAD 5.32319
87 4L2I NAD 5.32319
88 1J3I WRA 5.35714
89 1J3I NDP 5.35714
90 3WDM ADN 5.36398
91 3P8N L4T 5.37634
92 3O9L LPN 5.42169
93 5YSN 5AD 5.42373
94 4QVB F42 5.44218
95 4MNP SLB 5.44872
96 3UEC ALA ARG TPO LYS 5.47945
97 3B50 SLB 5.48387
98 3JQ8 NAP 5.55556
99 3JQ9 NAP 5.55556
100 5JDI NAP 5.55556
101 3JQ7 NAP 5.55556
102 4CM4 NAP 5.55556
103 4CM9 NAP 5.55556
104 5K6A NAP 5.55556
105 3BMO NAP 5.55556
106 4CMI NAP 5.55556
107 4CLR NAP 5.55556
108 5JCJ NAP 5.55556
109 4CME NAP 5.55556
110 3BMQ NAP 5.55556
111 3JQF NAP 5.55556
112 4CM8 NAP 5.55556
113 4CLO NAP 5.55556
114 3JQA NAP 5.55556
115 3JQB NAP 5.55556
116 4KOT CE3 5.55556
117 3JQG NAP 5.55556
118 5JDC NAP 5.55556
119 1LVG 5GP 5.55556
120 2RDE C2E 5.57769
121 6CEN ACE GLY VAL NLE ARG ILE NH2 5.70175
122 5OCS FMN 5.92992
123 2VZ0 D64 5.97015
124 2VZ0 NAP 5.97015
125 2WD7 NAP 5.97015
126 5BW4 SAM 5.99251
127 2XEM SSV 6
128 2EV9 SKM 6.08365
129 2EV9 NAP 6.08365
130 3KYG 5GP 5GP 6.1674
131 5Y4R C2E 6.2069
132 1KGI T4A 6.29921
133 1VRP ADP 6.29921
134 2VPE ALA ARG THR MLY GLN THR ALA 6.34921
135 5EJL C2E 6.45161
136 1K9J NAG MAN MAN MAN NAG 6.47482
137 2II3 CAO 6.48855
138 2TPS TPS 6.60793
139 5XLY C2E 6.76692
140 1BHX ASP PHE GLU GLU ILE 6.80272
141 1YKI FMN 6.91244
142 1YKI NFZ 6.91244
143 4NZN 2OU 6.9697
144 4NZN ANP 6.9697
145 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 7.00389
146 3AL3 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 7.65957
147 1T36 U 7.75862
148 1N71 COA 7.77778
149 4MFZ MFK 7.9646
150 3R5Z F42 8.27586
151 4M38 SAH 8.45481
152 4M37 SAH 8.45481
153 5KOK SAH 8.56423
154 4MFL MFK 8.69565
155 6FS0 E4W 8.80503
156 6G9I CXX 8.92857
157 2C5A NAD 9.23483
158 2C5A GDC 9.23483
159 5OMY 9YE 9.71867
160 1OG1 TAD 9.73451
161 3L5R 47X 9.83607
162 5NIU 8YZ 10.1562
163 5N2F 8HW 10.4839
164 1O94 AMP 10.6061
165 1VA6 P2S 10.7759
166 1VA6 ADP 10.7759
167 3R5Y F42 10.8844
168 4A3U FMN 11.1732
169 4XIZ LPP 11.7647
170 5CLO NS8 11.8644
171 1MXH NAP 12.3188
172 1MXH DHF 12.3188
173 4EWN 0VR 13.834
174 3H0L ADP 14.8936
175 1MFI FHC 16.6667
176 2BJF DXC 18.541
177 4RT1 C2E 19.6429
178 2VUT NAD 23.2558
179 3ZO7 K6H 26.5957
180 5HI5 63Q 43.75
APoc FAQ
Feedback