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Receptor
PDB id Resolution Class Description Source Keywords
1SS4 1.84 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF THE GLYOXALASE FAMILY PROTEIN APC24694 BACILLUS CEREUS BACILLUS CEREUS STRUCTURAL GENOMICS GLYOXALASE BACILLUS CEREUS PSI PROTESTRUCTURE INITIATIVE MIDWEST CENTER FOR STRUCTURAL GENOMICUNKNOWN FUNCTION
Ref.: CRYSTAL STRUCTURE OF THE GLYOXALASE FAMILY PROTEIN FROM BACILLUS CEREUS TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:411;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CIT A:431;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
FMT A:403;
B:401;
B:402;
B:404;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
GSH B:432;
Valid;
none;
submit data
307.323 C10 H17 N3 O6 S C(CC(...
MG B:302;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
NA A:301;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SS4 1.84 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF THE GLYOXALASE FAMILY PROTEIN APC24694 BACILLUS CEREUS BACILLUS CEREUS STRUCTURAL GENOMICS GLYOXALASE BACILLUS CEREUS PSI PROTESTRUCTURE INITIATIVE MIDWEST CENTER FOR STRUCTURAL GENOMICUNKNOWN FUNCTION
Ref.: CRYSTAL STRUCTURE OF THE GLYOXALASE FAMILY PROTEIN FROM BACILLUS CEREUS TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 293 families.
1 1SS4 - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 1SS4 - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 1SS4 - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Ligand no: 2; Ligand: GSH; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 GSH 1 1
2 HCG 0.75 0.973684
3 HGS 0.730769 0.925
4 GSM 0.690909 0.878049
5 GS8 0.672727 0.840909
6 GDS 0.672727 0.837209
7 GTS 0.672727 0.660714
8 GSF 0.660714 0.72549
9 AHE 0.649123 0.9
10 3GC 0.645833 0.918919
11 HGD 0.637931 0.837209
12 GCG 0.6 0.860465
13 KGT 0.592593 0.923077
14 TGG 0.587302 0.9
15 BWS 0.581818 0.871795
16 TS5 0.573529 0.880952
17 GSB 0.528571 0.878049
18 0HH 0.528571 0.782609
19 GSO 0.521127 0.857143
20 BOB 0.493506 0.75
21 GTB 0.493333 0.631579
22 GBI 0.486842 0.782609
23 48T 0.481013 0.8
24 GTD 0.480519 0.6
25 ESG 0.480519 0.62069
26 L9X 0.480519 0.62069
27 1R4 0.474359 0.62069
28 GIP 0.474359 0.6
29 GBP 0.468354 0.6
30 GPS 0.468354 0.72
31 GPR 0.468354 0.72
32 GAZ 0.457831 0.679245
33 GVX 0.45679 0.8
34 HFV 0.447761 0.8
35 ASV 0.446154 0.9
36 GNB 0.445783 0.6
37 VB1 0.444444 0.9
38 W05 0.444444 0.923077
39 LZ6 0.436782 0.692308
40 ACV 0.430769 0.878049
41 CDH 0.424242 0.818182
42 BCV 0.424242 0.9
43 2G2 0.42029 0.615385
44 HGA 0.42 0.622222
45 MEQ 0.411765 0.658537
46 M8F 0.411765 0.837209
47 TS4 0.410256 0.804348
48 M9F 0.405797 0.837209
49 KKA 0.4 0.894737
50 ACW 0.4 0.8
51 M2W 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1SS4; Ligand: CIT; 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: 1ss4.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1SS4; Ligand: CIT; 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: 1ss4.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1SS4; Ligand: GSH; Similar sites found with APoc: 51
This union binding pocket(no: 3) in the query (biounit: 1ss4.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 5LXI GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU None
2 4ITH RCM None
3 5L83 ASP TRP GLU ILE VAL None
4 2HRL SIA GAL SIA BGC NGA CEQ None
5 5DQ8 FLF None
6 4PO2 ASN ARG LEU LEU LEU THR GLY None
7 5E6O TRP GLU GLU LEU None
8 1KHZ ADV None
9 2RNF UM3 None
10 3KPB SAM None
11 4RL4 PPV None
12 4OHY ANP 1.30719
13 4HWT 1B2 1.96078
14 2Q1S NAI 1.96078
15 3HXU A5A 3.26797
16 3BWR GAL NGA SIA GAL BGC 3.26797
17 4ZRN UPG 3.26797
18 3I51 6PL 3.26797
19 1ORR NAD 3.92157
20 2C78 PUL 3.92157
21 2XWL CTP 3.92157
22 1I2B UPG 3.92157
23 1I2B NAD 3.92157
24 1I2B USQ 3.92157
25 2E7Z MGD 4.57516
26 1Z45 NAD 4.57516
27 3IAL PR8 5.22876
28 5T63 ALA ALA ALA ALA 5.22876
29 4HWS 1B3 5.22876
30 1QD1 FON 5.88235
31 4IWN GEK 5.88235
32 1MXG ACR 5.88235
33 2AZ5 307 6.08108
34 4XGX ADP 6.53595
35 3LU1 NAD 6.53595
36 6BQK Z1E 7.18954
37 4YUW S4M 7.84314
38 4YUW 4JU 7.84314
39 1UDB UFG 7.84314
40 1UDB NAD 7.84314
41 3NEM AMO 7.84314
42 6BWL NAD 7.84314
43 4CJN QNZ 9.15033
44 4L2I NAD 9.80392
45 5FB3 NDP 9.80392
46 4EOY ASN ASP TRP LEU LEU PRO SER TYR 10.1562
47 1N62 FAD 10.4575
48 2ART LPA AMP 13.0719
49 2WTX VDO 16.3399
50 2WTX UDP 16.3399
51 6E48 4OA 16.8142
52 2G30 ALA ALA PHE 50
Pocket No.: 4; Query (leader) PDB : 1SS4; Ligand: GSH; 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: 1ss4.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1SS4; Ligand: CIT; 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: 1ss4.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1SS4; Ligand: GSH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1ss4.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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