Receptor
PDB id Resolution Class Description Source Keywords
2Q4G 1.95 Å EC: 3.1.27.5 ENSEMBLE REFINEMENT OF THE PROTEIN CRYSTAL STRUCTURE OF HUMA RIBONUCLEASE INHIBITOR COMPLEXED WITH RIBONUCLEASE I HOMO SAPIENS ENSEMBLE REFINEMENT REFINEMENT METHODOLOGY DEVELOPMENT RIBONUCLEASE-INHIBITOR COMPLEX LEUCINE-RICH REPEAT ENZYMEINHIBITOR COMPLEX STRUCTURAL GENOMICS PROTEIN STRUCTURE INITIATIVE PSI CENTER FOR EUKARYOTIC STRUCTURAL GENOMICSHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: INHIBITION OF HUMAN PANCREATIC RIBONUCLEASE BY THE RIBONUCLEASE INHIBITOR PROTEIN. J.MOL.BIOL. V. 368 434 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT X:900;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Q4G 1.95 Å EC: 3.1.27.5 ENSEMBLE REFINEMENT OF THE PROTEIN CRYSTAL STRUCTURE OF HUMA RIBONUCLEASE INHIBITOR COMPLEXED WITH RIBONUCLEASE I HOMO SAPIENS ENSEMBLE REFINEMENT REFINEMENT METHODOLOGY DEVELOPMENT RIBONUCLEASE-INHIBITOR COMPLEX LEUCINE-RICH REPEAT ENZYMEINHIBITOR COMPLEX STRUCTURAL GENOMICS PROTEIN STRUCTURE INITIATIVE PSI CENTER FOR EUKARYOTIC STRUCTURAL GENOMICSHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: INHIBITION OF HUMAN PANCREATIC RIBONUCLEASE BY THE RIBONUCLEASE INHIBITOR PROTEIN. J.MOL.BIOL. V. 368 434 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2Q4G - 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 4 families.
1 2Q4G - 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 4 families.
1 2Q4G - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q4G; Ligand: CIT; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 2q4g.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RC8 STE 0.02441 0.406 3.15315
2 5HGZ ACO 0.03213 0.40267 4.11523
3 3MBG FAD 0.02342 0.4113 4.31655
4 1NF8 BOG 0.005477 0.42081 4.34783
5 3O55 FAD 0.02831 0.40695 4.8
6 1XW6 GSH 0.03154 0.41687 5.42636
7 1TV5 N8E 0.00977 0.4055 5.42636
8 5N69 2OW 0.0112 0.41648 6.53266
9 1YB5 NAP 0.0384 0.40921 6.97674
10 3EE4 MYR 0.02177 0.40701 6.97674
11 5K52 OCD 0.02845 0.40098 6.97674
12 4KWD JF2 0.03178 0.40292 7.64331
13 3BEJ MUF 0.02254 0.4078 7.75194
14 4B5P ACO 0.00772 0.4381 8.52713
15 1N83 CLR 0.02368 0.40965 8.52713
16 4V3I ASP LEU THR ARG PRO 0.009203 0.40768 10.1167
17 3KXC PLM 0.0248 0.4086 10.1266
18 4FZV SAM 0.009805 0.42491 12.4031
19 5KOR GDP 0.007522 0.42907 13.1783
20 3FGZ BEF 0.00506 0.42453 13.2812
21 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.04457 0.41039 13.7931
22 5B4B LP5 0.02531 0.41341 15.5039
23 2Y69 CHD 0.0139 0.40452 18.5714
24 3P0K FAD 0.02829 0.40266 19.5489
25 4H6U ACO 0.0203 0.40858 25.5
26 3QCP FAD 0.01327 0.42431 27.907
27 2GMK AMP 0.0001617 0.51709 43.2692
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