Receptor
PDB id Resolution Class Description Source Keywords
3ZQE 2.19 Å NON-ENZYME: OTHER PRGI-SIPD FROM SALMONELLA TYPHIMURIUM IN COMPLEX WITH DEOXYC SALMONELLA ENTERICA SUBSP. ENTERICA SE TYPHIMURIUM CELL INVASION CELL INVASION COMPLEX TYPE III SECRETION T3COMPLEX HOST PATHOGEN INTERACTION BACTERIAL PATHOGENESISSALT
Ref.: CRYSTAL STRUCTURE OF PRGI-SIPD: INSIGHT INTO A SECR COMPETENT STATE OF THE TYPE THREE SECRETION SYSTEM TIP AND ITS INTERACTION WITH HOST LIGANDS PLOS PATHOG. V. 7 02163 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DXC B:1079;
Valid;
none;
Kd = 59 uM
392.572 C24 H40 O4 C[C@H...
GOL A:1337;
A:1338;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZQE 2.19 Å NON-ENZYME: OTHER PRGI-SIPD FROM SALMONELLA TYPHIMURIUM IN COMPLEX WITH DEOXYC SALMONELLA ENTERICA SUBSP. ENTERICA SE TYPHIMURIUM CELL INVASION CELL INVASION COMPLEX TYPE III SECRETION T3COMPLEX HOST PATHOGEN INTERACTION BACTERIAL PATHOGENESISSALT
Ref.: CRYSTAL STRUCTURE OF PRGI-SIPD: INSIGHT INTO A SECR COMPETENT STATE OF THE TYPE THREE SECRETION SYSTEM TIP AND ITS INTERACTION WITH HOST LIGANDS PLOS PATHOG. V. 7 02163 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3ZQE Kd = 59 uM DXC C24 H40 O4 C[C@H](CCC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3O02 - JN3 C24 H40 O4 C[C@H](CCC....
2 3O01 - DXC C24 H40 O4 C[C@H](CCC....
3 3ZQE Kd = 59 uM DXC C24 H40 O4 C[C@H](CCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3O02 - JN3 C24 H40 O4 C[C@H](CCC....
2 3O01 - DXC C24 H40 O4 C[C@H](CCC....
3 3ZQE Kd = 59 uM DXC C24 H40 O4 C[C@H](CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DXC; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 DXC 1 1
2 4OA 0.619048 0.972222
3 CHD 0.609195 1
4 GCH 0.485149 0.714286
5 JN3 0.478261 1
6 82R 0.425743 0.767442
7 LOA 0.424242 0.868421
8 LHP 0.415842 0.846154
9 3KL 0.408163 0.891892
10 AOM 0.404762 0.857143
11 AON 0.404762 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZQE; Ligand: DXC; Similar sites found: 33
This union binding pocket(no: 1) in the query (biounit: 3zqe.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.001088 0.45135 None
2 4WG0 CHD 0.001714 0.4414 None
3 4MGA 27L 0.00612 0.41108 None
4 2BHW LUX 0.02138 0.40479 1.2931
5 2BIF BOG 0.02209 0.41136 1.63934
6 4LSJ LSJ 0.01876 0.41622 1.93798
7 4P6X HCY 0.003329 0.4542 1.96078
8 3BQD DAY 0.006731 0.43852 1.96078
9 3E7O 35F 0.007239 0.44729 1.96721
10 3EWK FAD 0.004507 0.45014 2.20264
11 5N7O 69Y 0.005651 0.43614 2.71493
12 2C0U FAD NBT 0.03983 0.41487 2.95082
13 3G9E RO7 0.03334 0.4057 2.95203
14 4RW3 TDA 0.007638 0.42786 2.98013
15 4RW3 PLM 0.009799 0.41639 2.98013
16 5V13 JH3 0.02091 0.4129 3.125
17 3G4G D71 0.02586 0.40493 3.27869
18 1XZ3 ICF 0.008441 0.41295 3.44828
19 2Q1H AS4 0.02484 0.40017 3.6
20 2E2R 2OH 0.02251 0.42342 3.68852
21 1S8G DAO 0.01156 0.41761 4.13223
22 3ANP DCC 0.02493 0.41528 4.41176
23 3BIY 01K 0.02675 0.40418 4.91803
24 3LEO GSH 0.003424 0.45256 5.16129
25 3O9L LPN 0.04886 0.40276 5.42169
26 1X0P FAD 0.01602 0.41384 5.59441
27 3SJH LAR 0.0183 0.41725 7.40741
28 3WCA FPS 0.04214 0.40635 7.54098
29 1ZPD CIT 0.005712 0.41724 7.86885
30 5C1M 4VO 0.01412 0.40531 8
31 2ZPA ACO 0.0132 0.41615 11.8033
32 4DXJ 0M9 0.03805 0.40621 13.7705
33 1JGS SAL 0.00103 0.43698 14.4928
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