Receptor
PDB id Resolution Class Description Source Keywords
1YQS 1.05 Å EC: 3.4.16.4 INHIBITION OF THE R61 DD-PEPTIDASE BY N-BENZOYL-BETA-SULTAM STREPTOMYCES SP. CELL WELL BIOSYNTHESIS BETA-LACTAM BETA-SULTAM PEPTIDASESULFONYLATION HYDROLASE
Ref.: INACTIVATION OF BACTERIAL DD-PEPTIDASE BY BETA-SULT BIOCHEMISTRY V. 44 7738 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BSA A:400;
A:401;
Valid;
Valid;
none;
none;
submit data
229.253 C9 H11 N O4 S c1ccc...
GOL A:500;
A:502;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YQS 1.05 Å EC: 3.4.16.4 INHIBITION OF THE R61 DD-PEPTIDASE BY N-BENZOYL-BETA-SULTAM STREPTOMYCES SP. CELL WELL BIOSYNTHESIS BETA-LACTAM BETA-SULTAM PEPTIDASESULFONYLATION HYDROLASE
Ref.: INACTIVATION OF BACTERIAL DD-PEPTIDASE BY BETA-SULT BIOCHEMISTRY V. 44 7738 2005
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1IKI - REY C12 H21 N3 O6 C[C@H](C(=....
2 1HVB - CEH C32 H42 N6 O13 S C[C@H](C(=....
3 1PW1 - HEL C17 H25 N4 O7 S CC1([C@@H]....
4 1YQS - BSA C9 H11 N O4 S c1ccc(cc1)....
5 1IKG - REX C15 H26 N4 O7 C[C@H](C(=....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1IKI - REY C12 H21 N3 O6 C[C@H](C(=....
2 1HVB - CEH C32 H42 N6 O13 S C[C@H](C(=....
3 1PW1 - HEL C17 H25 N4 O7 S CC1([C@@H]....
4 1YQS - BSA C9 H11 N O4 S c1ccc(cc1)....
5 1IKG - REX C15 H26 N4 O7 C[C@H](C(=....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1IKI - REY C12 H21 N3 O6 C[C@H](C(=....
2 1HVB - CEH C32 H42 N6 O13 S C[C@H](C(=....
3 1PW1 - HEL C17 H25 N4 O7 S CC1([C@@H]....
4 1YQS - BSA C9 H11 N O4 S c1ccc(cc1)....
5 1IKG - REX C15 H26 N4 O7 C[C@H](C(=....
6 3WWX - DIA C8 H20 N2 C(CCCCN)CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BSA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BSA 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YQS; Ligand: BSA; Similar sites found: 55
This union binding pocket(no: 1) in the query (biounit: 1yqs.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QSC ACE TYR PRO ILE GLN GLU THR 0.02402 0.40412 1.04712
2 5TG5 JW8 0.00798 0.44766 1.63265
3 2GGH NLQ 0.008254 0.42312 1.7192
4 2D24 XYS XYS 0.02619 0.4058 1.7192
5 1I7M CG 0.03229 0.4083 1.87266
6 3SQP 3J8 0.01135 0.43812 2.00573
7 2WGV CIT 0.00355 0.46632 2.01613
8 2A9W UMP 0.04372 0.40628 2.27273
9 3UN3 G16 0.02123 0.4179 2.29226
10 4POS NAG SIA GAL 0.03305 0.40405 2.51799
11 1V0L XIF XYP 0.02919 0.41466 3.19489
12 5NE2 DGL 0.0001567 0.54086 3.23741
13 3NY4 SMX 0.003892 0.4428 3.39623
14 3IHB GLU 0.004633 0.46259 4.01146
15 5DTK 5F3 0.006325 0.44555 4.15094
16 1BO4 COA 0.03073 0.40568 4.16667
17 3G2Y GF4 0.00005409 0.5677 4.18251
18 4DE2 DN3 0.0001276 0.53411 4.18251
19 4DDS 0J7 0.0001431 0.52484 4.18251
20 4UAA 3GK 0.0001746 0.52043 4.18251
21 4UA7 3GK 0.0001791 0.51987 4.18251
22 4DE1 0J6 0.0001783 0.51382 4.18251
23 4DE3 DN8 0.0002074 0.51054 4.18251
24 3G35 F13 0.0001146 0.40714 4.18251
25 3LN9 FLC 0.008073 0.4249 4.31655
26 3LL5 IP8 0.0435 0.4055 4.41767
27 2J5B TYE 0.02341 0.41972 4.5977
28 2CYB TYR 0.04137 0.40765 4.64396
29 3VY6 BGC BGC 0.02012 0.41097 4.96454
30 4EKV BTN 0.01746 0.41453 5.03145
31 5EOO CIT 0.0001648 0.54087 5.28302
32 2Y91 98J 0.0009519 0.50308 5.66038
33 2HYR BGC GLC 0.01617 0.42117 6.55738
34 2GUC MAN 0.02085 0.41266 6.55738
35 2GUD BMA 0.02544 0.40902 6.55738
36 5CHR 4NC 0.03058 0.4058 6.56934
37 5A0U CHT 0.04504 0.4006 6.87679
38 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 0.01466 0.40173 7.7381
39 2GMP NAG MAN 0.03831 0.41164 8.73016
40 2XYA 7L4 0.02373 0.41528 9.89011
41 4M6T SAM 0.009266 0.45775 10.3825
42 5C79 PBU 0.04825 0.40603 10.6667
43 3QX9 ATP 0.02696 0.41848 10.8696
44 2RDK MAN MAN 0.04402 0.40493 11.9266
45 1GXS BEZ 0.005225 0.45627 12.0253
46 5DQY BEZ 0.02615 0.4192 12.381
47 5C2N NAG 0.01947 0.42637 12.5
48 2ZD8 MER 0.001182 0.45901 21.5094
49 3UEC ALA ARG TPO LYS 0.04024 0.40388 21.9178
50 3HLF SIM 0.002049 0.44013 22.9226
51 4P87 4NP 0.0001911 0.53191 23.7822
52 5UJ3 CE4 0.0003581 0.48319 24.4828
53 5K1F IMP 0.001582 0.48667 30.3725
54 1PI5 SM2 0.00004862 0.42648 31.2321
55 2EFX NFA 0.000002829 0.41527 44.4126
Pocket No.: 2; Query (leader) PDB : 1YQS; Ligand: BSA; 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: 1yqs.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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