Receptor
PDB id Resolution Class Description Source Keywords
4IXT 2.49 Å EC: 4.5.1.- STRUCTURE OF A 37-FOLD MUTANT OF HALOHYDRIN DEHALOGENASE (HH TO ETHYL (R)-4-CYANO-3-HYDROXYBUTYRATE RHIZOBIUM RADIOBACTER THERMOSTABILITY SYNERGISTIC MUTATIONS COUPLED MUTATIONS PINDUCED BACKBONE CHANGES ENANTIOSELECTIVITY CHANGES DIREEVOLUTION PROTEIN ENGINEERING SHORT-CHAIN DEHYDROGENASE/RENZYME SUPERFAMILY CYANOLYSIS DEHALOGENASE ATORVASTATIN SYNTHESIS LYASE
Ref.: BIOCATALYTIC AND STRUCTURAL PROPERTIES OF A HIGHLY ENGINEERED HALOHYDRIN DEHALOGENASE. CHEMBIOCHEM V. 14 870 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1H1 A:301;
 Valid;
 none;
 submit data
157.167 C7 H11 N O3 CCOC(...
CL B:301;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IXW 2.47 Å EC: 4.5.1.- HALOHYDRIN DEHALOGENASE (HHEC) BOUND TO ETHYL (2S)-OXIRAN-2- RHIZOBIUM RADIOBACTER THERMOSTABILITY SYNERGISTIC MUTATIONS COUPLED MUTATIONS PINDUCED BACKBONE CHANGES ENANTIOSELECTIVITY CHANGES DIREEVOLUTION PROTEIN ENGINEERING SHORT-CHAIN DEHYDROGENASE/RENZYME SUPERFAMILY CYANOLYSIS DEHALOGENASE ATORVASTATIN SYNTHESIS LYASE
Ref.: BIOCATALYTIC AND STRUCTURAL PROPERTIES OF A HIGHLY ENGINEERED HALOHYDRIN DEHALOGENASE. CHEMBIOCHEM V. 14 870 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4IXW - IXW C6 H10 O3 CCOC(=O)C[....
2 4IXT - 1H1 C7 H11 N O3 CCOC(=O)C[....
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: 1H1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1H1 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 1H1; Similar ligands found: 121
No: Ligand Similarity coefficient
1 GLY GLY GLY 0.9292
2 GRQ 0.9255
3 K6V 0.9250
4 OHJ 0.9250
5 KDG 0.9170
6 64Z 0.9166
7 NWH 0.9143
8 SOR 0.9135
9 SOL 0.9135
10 ONH 0.9121
11 8SZ 0.9116
12 5XA 0.9115
13 MTL 0.9114
14 X1R 0.9109
15 XLS 0.9092
16 AE3 0.9087
17 3OL 0.9086
18 FUD 0.9082
19 7BC 0.9081
20 OC9 0.9077
21 NMH 0.9057
22 XYL 0.9036
23 HL5 0.9026
24 ARG 0.9002
25 3OM 0.9002
26 LYN 0.8998
27 NSD 0.8992
28 FXY 0.8975
29 PJL 0.8974
30 HSO 0.8967
31 LYS 0.8961
32 SSB 0.8960
33 PSJ 0.8955
34 OYA 0.8944
35 ALA ALA 0.8927
36 NTU 0.8921
37 SD4 0.8910
38 ORN 0.8907
39 GLO 0.8907
40 AOS 0.8902
41 3BU 0.8901
42 069 0.8887
43 D10 0.8887
44 OCA 0.8881
45 BHH 0.8878
46 DLY 0.8874
47 14W 0.8872
48 GLY ALA 0.8863
49 I38 0.8855
50 1N5 0.8853
51 58X 0.8852
52 AJ3 0.8845
53 OCT 0.8845
54 TAG 0.8841
55 RBL 0.8841
56 SPD 0.8840
57 Q9Z 0.8838
58 AL0 0.8838
59 9J3 0.8837
60 HPL 0.8825
61 AG2 0.8823
62 DAR 0.8815
63 B3U 0.8809
64 PG0 0.8806
65 LPK 0.8802
66 SDD 0.8796
67 PKU 0.8795
68 OOG 0.8794
69 HPN 0.8793
70 DZA 0.8792
71 ROR 0.8784
72 BHL 0.8782
73 DLT 0.8774
74 MEQ 0.8774
75 DVQ 0.8774
76 5FX 0.8773
77 RB0 0.8770
78 RB5 0.8770
79 HIS 0.8768
80 XYH 0.8766
81 M1T 0.8765
82 GCO 0.8749
83 DIA 0.8728
84 FIX 0.8727
85 TIH 0.8726
86 6XA 0.8720
87 MLZ 0.8716
88 CUW 0.8716
89 7MU 0.8708
90 ENW 0.8707
91 ILO 0.8706
92 SHV 0.8701
93 HIC 0.8700
94 KQY 0.8697
95 ACA 0.8695
96 7C3 0.8687
97 7MW 0.8685
98 GLR 0.8683
99 7OD 0.8671
100 CIR 0.8669
101 SQV 0.8668
102 3LR 0.8658
103 MHN 0.8657
104 011 0.8653
105 GGB 0.8650
106 ENV 0.8648
107 GVA 0.8640
108 SAF 0.8638
109 B3M 0.8633
110 BHL BHL 0.8632
111 4A5 0.8631
112 263 0.8622
113 7UC 0.8609
114 7XA 0.8607
115 O45 0.8583
116 JX7 0.8572
117 3EB 0.8565
118 PML 0.8562
119 11C 0.8557
120 MPJ 0.8557
121 STX 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IXW; Ligand: IXW; 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: 4ixw.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4IXW; Ligand: IXW; 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: 4ixw.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4IXW; Ligand: IXW; 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: 4ixw.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4IXW; Ligand: IXW; 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: 4ixw.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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