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Receptor
PDB id Resolution Class Description Source Keywords
3U1T 2.2 Å EC: 3.8.1.5 HALOALKANE DEHALOGENASE, DMMA, OF MARINE MICROBIAL ORIGIN UNIDENTIFIED ALPHA/BETA-HYDROLASE HALOALKANE DEHALOGENASE HYDROLASE
Ref.: STRUCTURE AND ACTIVITY OF DMMA, A MARINE HALOALKANE DEHALOGENASE. PROTEIN SCI. V. 21 239 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:1;
A:350;
B:1;
B:351;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
MLI A:351;
B:350;
Valid;
Valid;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3U1T 2.2 Å EC: 3.8.1.5 HALOALKANE DEHALOGENASE, DMMA, OF MARINE MICROBIAL ORIGIN UNIDENTIFIED ALPHA/BETA-HYDROLASE HALOALKANE DEHALOGENASE HYDROLASE
Ref.: STRUCTURE AND ACTIVITY OF DMMA, A MARINE HALOALKANE DEHALOGENASE. PROTEIN SCI. V. 21 239 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3U1T - MLI C3 H2 O4 C(C(=O)[O-....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3U1T - MLI C3 H2 O4 C(C(=O)[O-....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3U1T - MLI C3 H2 O4 C(C(=O)[O-....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 MLI 1 1
2 OAA 0.5 0.666667
3 OXL 0.416667 0.642857
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3U1T; Ligand: MLI; Similar sites found with APoc: 9
This union binding pocket(no: 1) in the query (biounit: 3u1t.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 2PLK P3D 2.91262
2 4O1M NAD 2.91262
3 4FN4 NAD 3.14961
4 4P8K FAD 3.23625
5 4P8K 38C 3.23625
6 2JAP NDP 4.04858
7 2JAH NDP 4.04858
8 2ZYI STE 5.17799
9 1ZOS MTM 11.7391
Pocket No.: 2; Query (leader) PDB : 3U1T; Ligand: MLI; 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: 3u1t.bio3) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3U1T; Ligand: MLI; 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: 3u1t.bio3) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3U1T; Ligand: MLI; Similar sites found with APoc: 137
This union binding pocket(no: 4) in the query (biounit: 3u1t.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2ALG DAO None
2 2ALG HP6 None
3 4RHP PEF None
4 2CB8 MYA None
5 1UVC STE None
6 5A1T NAI 1.2945
7 5A1T OXM 1.2945
8 2GTE VA 1.6129
9 6C8T EQJ 1.61812
10 6C92 EQJ 1.61812
11 1RHC F42 ACN 1.61812
12 4EWH T77 1.81818
13 3QQA TCH 1.85185
14 6GG9 FMN 1.85185
15 1Q0H NDP 1.94175
16 4AQL TXC 1.94175
17 5AZ1 NDP 1.94175
18 4IDT T28 1.94175
19 4A0S NAP 1.94175
20 3EBL GA4 1.94175
21 5OSW AE4 1.94175
22 5DM1 5D7 2.24719
23 5DM1 SAH 2.24719
24 1T26 NAI 2.26537
25 1T26 GBD 2.26537
26 1TB4 PEJ 2.26537
27 4H3P ANP 2.26537
28 4IPE ANP 2.26537
29 2UYT ADP 2.26537
30 2UYT LRH 2.26537
31 4IMG NGF 2.38908
32 2FZH DH1 2.42718
33 3OKI OKI 2.57511
34 2B9I ADP 2.589
35 4ZOW CLM 2.589
36 4OKZ 3E9 2.589
37 2B9J ADP 2.589
38 3KF3 FRU 2.589
39 2B9F ADP 2.589
40 2B9H ADP 2.589
41 3GNP SOG 2.589
42 5DLY 5D7 2.63158
43 4OIV XX9 2.65487
44 2RIO ADP 2.91262
45 5NJI 8Z2 2.91262
46 3T58 FAD 2.91262
47 3U2U UDP 3.04183
48 1FK5 OLA 3.22581
49 5FWA J7C 3.23625
50 1J0I GLC GLC GLC 3.23625
51 5LP1 71H 3.23625
52 5IKH 6BW 3.23625
53 1HG4 LPP 3.23625
54 4KIB SAH 3.23625
55 4GBD MCF 3.23625
56 3CH6 311 3.4965
57 3CH6 NAP 3.4965
58 4MIG G3F 3.55987
59 3NTY NAP 3.55987
60 5FUB SAH 3.55987
61 5WGR FAD 3.55987
62 3NTY 5P3 3.55987
63 3KB9 BTM 3.55987
64 1CX4 CMP 3.60656
65 3GYT DL4 3.68852
66 3R9V DXC 3.84615
67 3ZOK NAD 3.8835
68 4I3V NAD 3.8835
69 3EWK FAD 3.96476
70 4WUJ FMN 4.08163
71 4H6Q FAD 4.20712
72 3F7Z 34O 4.20712
73 1DR1 HBI 4.2328
74 1DR1 NAP 4.2328
75 5ZZ6 NAD 4.32692
76 5E7V M7E 4.33333
77 1DL5 SAH 4.4164
78 5Y72 DST 4.53074
79 1Q5D EPB 4.53074
80 2WYA HMG 4.53074
81 1KOJ PAN 4.53074
82 6EOP SER LEU ARG PHE LEU TYR GLU GLY 4.53074
83 4RGQ 13P 4.53074
84 2GRU NAD 4.53074
85 5O9X G16 4.53074
86 1R5L VIV 4.58015
87 4IAE 1DX 4.7619
88 3OJI PYV 4.7619
89 4KWD JF2 4.77707
90 1XAJ CRB 4.85437
91 1XAJ NAD 4.85437
92 4OAV ACP 4.85437
93 1LUA NAP 4.87805
94 3U7S 017 5.05051
95 3L9R L9Q 5.10204
96 3L9R L9R 5.10204
97 1EKO I84 5.17799
98 4KBY C2E 5.31401
99 2CIG 1DG 5.66038
100 3HST MLR 5.67376
101 4M0R 644 5.80475
102 4JEM C5P 5.88235
103 1JR8 FAD 5.98291
104 4XRQ 1B0 6.06061
105 3GQI ACP 6.14887
106 1U5R ATP 6.79612
107 4UDB CV7 6.98529
108 6D6L FY4 7.05882
109 3WLE NAD 7.11974
110 2EW5 Y12 7.18232
111 5NI5 8YB 7.63889
112 4UBT 3G6 7.76699
113 4WNK 453 7.76699
114 1T90 NAD 7.76699
115 2V1O COA 7.94702
116 4YHQ G10 8.08081
117 1FEC FAD 8.09062
118 2XCM ADP 8.10811
119 1H9G COA MYR 8.23045
120 3V78 ET 9.13461
121 1BAI 0Q4 9.67742
122 3ND6 ATP 9.94152
123 6DO3 PRO PRO PRO MET ALA GLY GLY 10.0324
124 2J9D ADP 10.084
125 3VVY ET 10.3093
126 5KZD RCJ 10.5802
127 3SCM LGN 13.0435
128 4NBT NAD 14.1667
129 1HFE CYS 14.6341
130 3RDE OYP 15.2104
131 2ZSH GA3 16.3636
132 2ZJF BSU 18.4466
133 2CJP VPR 19.7411
134 1IUP ALQ 20.922
135 3NA0 2DC 27.9412
136 5AM1 I5T 40.7767
137 4X6X S74 42.0712
Pocket No.: 5; Query (leader) PDB : 3U1T; Ligand: MLI; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3u1t.bio3) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3U1T; Ligand: MLI; Similar sites found with APoc: 6
This union binding pocket(no: 6) in the query (biounit: 3u1t.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4X6K 3XR 2.91262
2 2O4J VD4 3.08219
3 5XPL 8C9 3.32103
4 4PL9 ADP 3.82514
5 4NJS G08 13.1313
6 3N9Y CLR 14.0351
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