-->
Receptor
PDB id Resolution Class Description Source Keywords
1TO9 2.4 Å EC: 3.5.99.2 CRYSTAL STRUCTURE OF THI-4 PROTEIN FROM BACILLUS SUBTILIS BACILLUS SUBTILIS TENA THIAMINE BIOSYNTHESIS ALL-ALPHA STRUCTURAL GENOMICSPROTEIN STRUCTURE INITIATIVE MIDWEST CENTER FOR STRUCTURALGENOMICS MCSG BIOSYNTHETIC PROTEIN
Ref.: CRYSTAL STRUCTURE OF THI-4 PROTEIN FROM BACILLUS SU TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HMH A:301;
B:302;
Valid;
Valid;
none;
none;
submit data
139.155 C6 H9 N3 O Cc1nc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TO9 2.4 Å EC: 3.5.99.2 CRYSTAL STRUCTURE OF THI-4 PROTEIN FROM BACILLUS SUBTILIS BACILLUS SUBTILIS TENA THIAMINE BIOSYNTHESIS ALL-ALPHA STRUCTURAL GENOMICSPROTEIN STRUCTURE INITIATIVE MIDWEST CENTER FOR STRUCTURALGENOMICS MCSG BIOSYNTHETIC PROTEIN
Ref.: CRYSTAL STRUCTURE OF THI-4 PROTEIN FROM BACILLUS SU TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TO9 - HMH C6 H9 N3 O Cc1ncc(c(n....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TO9 - HMH C6 H9 N3 O Cc1ncc(c(n....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TO9 - HMH C6 H9 N3 O Cc1ncc(c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HMH; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 HMH 1 1
2 NSP 0.628571 0.842105
3 NFM 0.511628 0.804878
4 MP5 0.511111 0.686275
5 PF1 0.5 0.660377
6 YF3 0.458333 0.680851
7 PYD 0.444444 0.657895
8 VIB 0.421053 0.603448
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TO9; Ligand: HMH; Similar sites found with APoc: 96
This union binding pocket(no: 1) in the query (biounit: 1to9.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 6BMM OLB 1.15385
2 5CSD ACD 1.88679
3 3DGB MUC 1.92308
4 5EW9 5VC 1.92308
5 1BUC CAA 1.92308
6 3HYW DCQ 1.92308
7 4V24 GYR 2.30769
8 3D9F N6C 2.30769
9 3BEJ MUF 2.30769
10 5F5N 5VD 2.30769
11 6BR8 PGV 2.38095
12 4QJR PIZ 2.44898
13 6BMS PLM 2.69231
14 4KVL PLM 2.69231
15 2ZKJ ADP 2.69231
16 5OMY 9YE 2.69231
17 4XCL AGS 2.7027
18 4P6W MOF 2.77778
19 3GN8 DEX 2.81124
20 5CXI 5TW 2.95567
21 6MPT C30 3.07692
22 1EWF PC1 3.07692
23 1N1G BCP 3.07692
24 1OQC FAD 3.2
25 3OKI OKI 3.43348
26 4DP3 NDP 3.46154
27 6GL8 F3Q 3.48837
28 5HCV 60R 3.50195
29 2AX9 BHM 3.51562
30 6CAY ERG 3.5503
31 3X1M COA 3.77358
32 2UXI G50 3.80952
33 2J8C U10 3.84615
34 2J8C SPO 3.84615
35 5X8G S0N 3.84615
36 3AY6 BGC 3.84615
37 2X32 OTP 3.91061
38 4F7E 0SH 4.08163
39 3L9R L9Q 4.08163
40 1Y0G 8PP 4.18848
41 4LA7 A1O 4.23077
42 2PGJ N1C 4.23077
43 5CHR 4NC 4.37956
44 3VVY ET 4.63918
45 4KBS PX2 4.65116
46 5G3N X28 4.72441
47 5IXH OTP 4.96894
48 3RDE OYP 5
49 4KWD JF2 5
50 4O1Z MXM 5
51 3S0E EOL 5.04202
52 1VLH PNS 5.20231
53 5N5U AMP 5.38462
54 5EO8 TFU 5.38462
55 2YVE MBT 5.40541
56 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 5.51181
57 2JC9 ADN 5.76923
58 4COL DTP 5.76923
59 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 6
60 1IID NHM 6.15385
61 4L1F COS 6.15385
62 3UP3 XCA 6.17284
63 2OI9 GLN LEU SER PRO PHE PRO PHE ASP LEU 6.19469
64 1T27 PCW 6.53846
65 2YNC YNC 6.53846
66 5F5R ANP 7.14286
67 1ID0 ANP 7.23684
68 5FAG PPI 7.30769
69 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 8.08081
70 3QUZ QUV 8.08081
71 2F2G HMH 8.1448
72 2Q4X HMH 8.1448
73 3HB5 NAP 9.61539
74 2W3L DRO 9.72222
75 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 10.2041
76 4JKV 1KS 10.7692
77 3CXH SMA 10.7692
78 5KOR GDP 11.1538
79 2GTE VA 11.2903
80 4RLT FSE 11.5646
81 5EK3 5PK 13.0769
82 3E2M E2M 13.5135
83 2O1V ADP 15.7692
84 2O5L MNR 16.9935
85 4MO4 ACP 17.6923
86 2DYS PEK 20.5479
87 2DYR PEK 20.5479
88 1FDQ HXA 20.6107
89 6EQ8 BQZ 20.7692
90 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 22
91 3KYO LYS LEU PRO ALA GLN PHE TYR ILE LEU 22
92 5U98 1KX 22.2222
93 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 22.2222
94 5C9J STE 22.2222
95 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 22.2222
96 1RTW MP5 39.5455
Pocket No.: 2; Query (leader) PDB : 1TO9; Ligand: HMH; 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: 1to9.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1TO9; Ligand: HMH; Similar sites found with APoc: 50
This union binding pocket(no: 3) in the query (biounit: 1to9.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5K52 OCD 1.53846
2 5FBN 5WF 1.92308
3 2OBD PCW 1.92308
4 4GBD MCF 2.30769
5 4DO1 ANN 2.30769
6 1G27 BB1 2.38095
7 1YMT DR9 2.43902
8 4WX0 HXD 2.69231
9 3RO7 TDR 2.69231
10 3ROE THM 2.69231
11 3LN0 52B 3.07692
12 4DNJ ANN 3.07692
13 5ANU 58T 3.16456
14 3MPI GRA 3.46154
15 6CS8 F9Y 3.46154
16 1VG0 GER 3.46154
17 1LQY BB2 3.80435
18 1P1M MET 3.84615
19 4POJ 2VP 3.8961
20 4M8E 29V 3.8961
21 5UC9 MYR 3.9823
22 3L9R L9R 4.08163
23 4IS0 1R4 4.14938
24 3G6N MET ALA SER 4.18848
25 3FAL REA 4.23077
26 1XAP TTB 4.23077
27 5YJF 8WO 4.61538
28 6F3M ADN 5
29 1TMO 2MD 5.38462
30 6F68 4EU 5.69106
31 6F68 GSH 5.69106
32 5OSW DIU 5.76923
33 5TDU PCR 5.95238
34 1FM9 9CR 6.15385
35 6AD9 KK4 6.15385
36 2YLD CMO 6.29921
37 3JUQ AJD 6.48649
38 3JUQ AKD 6.48649
39 4OIV XX9 7.30769
40 3G08 FEE 8.08081
41 3RUG DB6 8.08081
42 5EEH P9P 8.46154
43 5EEH SAH 8.46154
44 5JU6 BGC 9.23077
45 4IID NOJ 11.5385
46 5YJI SAH 12.6923
47 2FYU FDN 15
48 5ZCO CHD 20.5479
49 5JZI LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 22
50 3HUJ AGH 22.2222
Pocket No.: 4; Query (leader) PDB : 1TO9; Ligand: HMH; 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: 1to9.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1TO9; Ligand: HMH; Similar sites found with APoc: 5
This union binding pocket(no: 5) in the query (biounit: 1to9.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5JGA 6KC 8.84615
2 4Y9J UCC 10.7692
3 3QKD HI0 11.6022
4 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 22.2222
5 5FKP 6UL 27.2727
Pocket No.: 6; Query (leader) PDB : 1TO9; Ligand: HMH; Similar sites found with APoc: 1
This union binding pocket(no: 6) in the query (biounit: 1to9.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZDT PEF 2.48963
APoc FAQ
Feedback