Receptor
PDB id Resolution Class Description Source Keywords
4ZU3 2.2 Å EC: 1.-.-.- HALOHYDRIN HYDROGEN-HALIDE-LYASES, HHEB CORYNEBACTERIUM SP. LYASE
Ref.: CRYSTAL STRUCTURES OF HALOHYDRIN HYDROGEN-HALIDE-LY CORYNEBACTERIUM SP. N-1074 PROTEINS V. 83 2230 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4SD B:302;
D:301;
F:301;
E:301;
A:301;
C:301;
B:301;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
submit data
110.114 C5 H6 N2 O C(C#N...
SO4 A:302;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
MG E:302;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZU3 2.2 Å EC: 1.-.-.- HALOHYDRIN HYDROGEN-HALIDE-LYASES, HHEB CORYNEBACTERIUM SP. LYASE
Ref.: CRYSTAL STRUCTURES OF HALOHYDRIN HYDROGEN-HALIDE-LY CORYNEBACTERIUM SP. N-1074 PROTEINS V. 83 2230 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 4ZU3 - 4SD C5 H6 N2 O C(C#N)C(CC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 4ZU3 - 4SD C5 H6 N2 O C(C#N)C(CC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 4ZU3 - 4SD C5 H6 N2 O C(C#N)C(CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4SD; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4SD 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZU3; Ligand: 4SD; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 4zu3.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NJS G08 0.03999 0.40678 None
2 3GGU 017 0.03822 0.40442 None
3 3W68 4PT 0.01141 0.40282 1.76211
4 2F67 12B 0.01114 0.40198 3.10559
5 5L4S NAP 0.04648 0.40752 4.40529
6 5L4S 6KX 0.04648 0.40752 4.40529
7 3N26 ARG 0.004717 0.42791 4.84582
8 2X6T NAP 0.04227 0.40389 4.84582
9 3H2K BOG 0.01923 0.4132 5.28634
10 4NKW PLO 0.02078 0.40129 6.1674
11 3WV1 WHH 0.04249 0.4153 7.01754
12 5IE3 AMP 0.01591 0.42493 7.04846
13 5IE3 OXD 0.01591 0.42493 7.04846
14 5C5H 4YB 0.04189 0.40042 7.04846
15 5MSO NAP 0.01002 0.43439 12.3348
16 2QRD ADP 0.02097 0.40073 17.5258
17 2DKN NAI 0.01235 0.43092 19.3833
18 3CH6 NAP 0.01297 0.45576 31.2775
19 3CH6 311 0.01297 0.45576 31.2775
20 1XSE NDP 0.01542 0.43605 31.2775
21 4FC7 COA 0.01891 0.43461 32.1586
22 4FC7 NAP 0.01891 0.43461 32.1586
23 1ZMT RNO 0.00007853 0.55178 36.1233
24 1HDC CBO 0.001504 0.46577 40.9692
25 2WSB NAD 0.006816 0.45767 41.4097
26 2B4Q NAP 0.03509 0.40697 42.2907
27 1NFQ NAI 0.04673 0.40209 42.2907
28 4ZA2 NAD 0.03609 0.40517 49.7797
Pocket No.: 2; Query (leader) PDB : 4ZU3; Ligand: 4SD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4zu3.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4ZU3; Ligand: 4SD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4zu3.bio1) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4ZU3; Ligand: 4SD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4zu3.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4ZU3; Ligand: 4SD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4zu3.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4ZU3; Ligand: 4SD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4zu3.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4ZU3; Ligand: 4SD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4zu3.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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