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Receptor
PDB id Resolution Class Description Source Keywords
5U83 1.61 Å EC: 4.99.1.2 CRYSTAL STRUCTURE OF A MERB-TRIMETHYTIN COMPLEX. ESCHERICHIA COLI BACTERIAL PROTEINS CYSTEINE ESCHERICHIA COLI LYASES MERCTRIMETHYLTIN LYASE METAL BINDING PROTEIN
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF ORGA ORGANOLEAD COMPOUNDS BINDING TO THE ORGANOMERCURIAL MERB PROVIDE NEW INSIGHTS INTO ITS MECHANISM OF CAR BOND CLEAVAGE. J. AM. CHEM. SOC. V. 139 910 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BR B:301;
Invalid;
none;
submit data
79.904 Br [Br-]
ZN8 A:301;
B:302;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0;
Atoms found LESS than expected: % Diff = 0;
submit data
199.267 C3 H9 Cl Sn C[Sn]...
ACT B:303;
A:302;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5U83 1.61 Å EC: 4.99.1.2 CRYSTAL STRUCTURE OF A MERB-TRIMETHYTIN COMPLEX. ESCHERICHIA COLI BACTERIAL PROTEINS CYSTEINE ESCHERICHIA COLI LYASES MERCTRIMETHYLTIN LYASE METAL BINDING PROTEIN
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF ORGA ORGANOLEAD COMPOUNDS BINDING TO THE ORGANOMERCURIAL MERB PROVIDE NEW INSIGHTS INTO ITS MECHANISM OF CAR BOND CLEAVAGE. J. AM. CHEM. SOC. V. 139 910 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5U88 - ZN9 C3 H9 Br Pb C[Pb](C)(C....
2 5U83 - ZN8 C3 H9 Cl Sn C[Sn](C)(C....
3 5U82 - ZN0 C6 H15 Cl Sn CC[Sn](CC)....
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 5U88 - ZN9 C3 H9 Br Pb C[Pb](C)(C....
2 5U83 - ZN8 C3 H9 Cl Sn C[Sn](C)(C....
3 5U82 - ZN0 C6 H15 Cl Sn CC[Sn](CC)....
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 5U88 - ZN9 C3 H9 Br Pb C[Pb](C)(C....
2 5U83 - ZN8 C3 H9 Cl Sn C[Sn](C)(C....
3 5U82 - ZN0 C6 H15 Cl Sn CC[Sn](CC)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZN8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ZN8 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5U83; Ligand: ZN8; Similar sites found with APoc: 160
This union binding pocket(no: 1) in the query (biounit: 5u83.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4NAT ADP None
2 2EV1 OLA None
3 6BKK 308 None
4 4HIA FMN None
5 1OPB RET None
6 6BOC EU7 None
7 1KQW RTL None
8 5HGZ ACO 0.943396
9 1M13 HYF 1.41509
10 5CHR 4NC 1.45985
11 1VQ2 DDN 1.5544
12 3WR7 COA 1.76471
13 6D6L FY4 1.76471
14 5HIP 61O 1.88679
15 5YJI 8WO 1.88679
16 2O3Z AI7 1.88679
17 4A62 ANP 1.88679
18 1V0C KNC 1.9802
19 1V0C ACO 1.9802
20 5OYH T99 2.07254
21 2A2C ADP 2.35849
22 2A2C NG1 2.35849
23 4RVU NDP 2.35849
24 5AZC PGT 2.35849
25 5J5R IMP 2.35849
26 5J5R 6G1 2.35849
27 4C9G CXT 2.35849
28 1ZOS MTM 2.35849
29 2IMI GSH 2.35849
30 3MAX LLX 2.35849
31 3ALT MLB 2.54777
32 1V5F FAD 2.83019
33 1V5F TPP 2.83019
34 3QJ4 FAD 2.83019
35 2OBD PCW 2.83019
36 3AXI GLC 2.83019
37 2CHG ANP 2.83019
38 2P9H IPT 2.83019
39 1QPR PHT 2.83019
40 2A14 SAH 3.30189
41 4M52 FAD 3.30189
42 2H7C COA 3.30189
43 5YJF SAH 3.30189
44 5YJF 8WO 3.30189
45 6BMM OLB 3.30189
46 3EBL GA4 3.30189
47 2C6Q NDP 3.77358
48 5LOF 70R 3.77358
49 2E2R 2OH 3.77358
50 6FBA D48 3.77358
51 1F0X FAD 3.77358
52 3FWN ATR 3.77358
53 3FWN 6PG 3.77358
54 6AP6 TLF 3.77358
55 2C6Q IMP 3.77358
56 6EWR PMP 3.77358
57 5V3Y 5V8 3.77358
58 4WXG 2BO 3.77358
59 1NJF AGS 3.77358
60 2FT0 ACO 3.82979
61 4PSB GA3 3.87097
62 3SFI 3SF 4.24528
63 5X1M DHB 4.24528
64 5X1M THG 4.24528
65 5BYK OAQ 4.24528
66 5BYK A3P 4.24528
67 4IQY AR6 4.24528
68 1EE0 CAA 4.24528
69 1KOJ PAN 4.24528
70 4WQQ MAN 4.25532
71 2UXI G50 4.28571
72 6CS8 F9Y 4.71698
73 1P0H ACO 4.71698
74 1P0H COA 4.71698
75 2VHW NAI 4.71698
76 6BA2 7KM 4.71698
77 4Z87 5GP 4.71698
78 3SQP 3J8 4.71698
79 3VSS FRU 4.71698
80 2VBQ BSJ 4.84848
81 3K9U ACO 5.03145
82 5C1M OLC 5.18868
83 2IZ1 ATR 5.18868
84 2IZ1 RES 5.18868
85 2PO3 T4K 5.18868
86 1H5Q NAP 5.18868
87 2Z6C FMN 5.42636
88 4INB 1F6 5.47945
89 6GG9 FMN 5.55556
90 6ALW BMJ 5.66038
91 6ALW BNV 5.66038
92 2JFZ DGL 5.66038
93 2JFZ 003 5.66038
94 1PGP 6PG 5.66038
95 4IA6 EIC 5.66038
96 5NUF NAD 5.66038
97 2BIF BOG 5.66038
98 2HZY DHJ 5.66038
99 1S7N COA 6.04396
100 4K26 SFF 6.13208
101 3CH6 NAP 6.13208
102 3CH6 311 6.13208
103 1MGP PLM 6.13208
104 1VPV PLM 6.13208
105 1GCK ASP PLP 6.13208
106 4XPL ACO 6.13497
107 2CNT COA 6.25
108 4QWT ACD 6.60377
109 5U3B 7TD 6.60377
110 3WDM ADN 6.60377
111 4RPO T6C 6.60377
112 1WUW TSU 6.66667
113 1QSR ACO 6.79012
114 2Q4V ACO 7.05882
115 4Y30 SAH 7.07547
116 1HDC CBO 7.07547
117 5TPR NAD 7.07547
118 4Y30 49L 7.07547
119 2Z9I GLY ALA THR VAL 7.07547
120 5WRE 7TL 7.09677
121 5TDU PCR 7.14286
122 3LN0 52B 7.54717
123 4B52 RDF 7.54717
124 5WX3 COA 7.54717
125 1T0S BML 8.01887
126 3QWB NDP 8.01887
127 1EWF PC1 8.49057
128 6FQZ 6PG 8.49057
129 1PVN MZP 8.49057
130 4RI1 ACO 8.60215
131 1W3R PYR 8.7963
132 1WWZ ACO 8.80503
133 4QC6 30N 8.93855
134 6FS0 E4W 8.96226
135 4KVX ACO 8.97436
136 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 9.09091
137 1SL6 GAL NDG FUC 9.23913
138 4BNU 9KQ 9.43396
139 3E7O 35F 9.43396
140 2ZKJ ADP 9.43396
141 3BQD DAY 9.90566
142 2X5W K2B 9.90566
143 3CXH SMA 10.2804
144 5LJ0 6XX 10.7692
145 5LX9 OLB 10.8491
146 5KKB BMA NAG MAN MAN MAN MAN MAN MAN MAN 10.8491
147 5AA4 6X4 11.3208
148 1GNI OLA 11.3208
149 4R57 ACO 11.3636
150 5W7B MYR 13.2075
151 4KZV TRE 13.4328
152 2WOE AR6 13.6792
153 4O0L NDP 14.1509
154 5FVJ ACO 15.0602
155 4NG2 OHN 15.9292
156 5IF4 6AK 16.3522
157 3ZCN ATP 17.4528
158 4G6I RS3 19.0476
159 4KOT CE3 19.1358
160 3G5S FAD 22.6415
Pocket No.: 2; Query (leader) PDB : 5U83; Ligand: ZN8; Similar sites found with APoc: 49
This union binding pocket(no: 2) in the query (biounit: 5u83.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2R4V GSH 0.943396
2 3P9T TCL 0.943396
3 5I3B HQE 1.41509
4 4OIV XX9 1.41509
5 5YJI SAH 1.88679
6 5IKH 6BW 1.88679
7 5AHW CMP 2.04082
8 5FLJ QUE 2.15054
9 5A8E XTK 2.35849
10 5O0J 8BR 2.83019
11 3OTI C0T 2.83019
12 2A92 NAI 2.83019
13 4G2R H1L 3.30189
14 1V25 ANP 3.30189
15 5C9J STE 3.30189
16 3LST SAH 3.30189
17 4K81 GTP 3.50877
18 3R96 ACO 3.7234
19 3R96 AMP 3.7234
20 6CB2 OLC 3.77358
21 2HI4 BHF 3.77358
22 1NJF ADP 3.77358
23 1S7G APR 3.77358
24 4ZOW CLM 4.24528
25 6FYZ EBE 4.24528
26 5F7J ADE 4.24528
27 1PN0 FAD 4.71698
28 3FXU TSU 4.71698
29 2OBF SAH 5.18868
30 2OBF F83 5.18868
31 5ZCE MTT 5.18868
32 1VGV UD1 5.18868
33 5NUE NAD 5.66038
34 5HCV 60R 6.13208
35 5K04 COA 6.60377
36 2R40 EPH 6.60377
37 2VAR KDG 7.07547
38 2VAR KDF 7.07547
39 5Z1N PEF 7.7381
40 3VPB ADP 8.96226
41 5O22 C3R 9.90566
42 4B5P ACO 10
43 1EZV SMA 10.2804
44 2IBZ SMA 10.2804
45 6C8R EQV 13.2075
46 5MZY 8EZ 13.6792
47 4GA6 AMP 15.566
48 3V49 PK0 18.8679
49 2Y69 CHD 22.5
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