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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: 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q4G; Ligand: CIT; Similar sites found with APoc: 74
This union binding pocket(no: 1) in the query (biounit: 2q4g.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2WOR 2AN None
2 2PV7 NAD 2.60304
3 6GL8 F3Q 3.10078
4 4RC8 STE 3.15315
5 5WIU AQD 3.87597
6 6BR9 PGV 3.87597
7 5E58 CPZ 3.87597
8 5HGZ ACO 4.11523
9 3MBG FAD 4.31655
10 1NF8 BOG 4.34783
11 1E4I NFG 4.47427
12 4PGK Y69 4.5082
13 4LY9 1YY 4.65116
14 4LY9 S6P 4.65116
15 2E3N 6CM 4.65116
16 1QZR ANP 4.65116
17 1OQC FAD 4.8
18 3O55 FAD 4.8
19 5J6A P46 5
20 3WHB DCC 5.15464
21 1XW6 GSH 5.42636
22 1TV5 N8E 5.42636
23 3LLI FAD 5.74713
24 3JUQ AJD 6.20155
25 3JUQ AKD 6.20155
26 5LOF 70R 6.20155
27 2QXL ATP 6.20155
28 4O08 PO6 6.20155
29 1UHK CZN 6.29067
30 5N69 2OW 6.53266
31 5K53 STE 6.87023
32 5NTP 98E 6.97674
33 2HHP FLC 6.97674
34 3PVT 3HC 6.97674
35 1YB5 NAP 6.97674
36 3EE4 MYR 6.97674
37 5NDF UDP 6.97674
38 5K52 OCD 6.97674
39 5CJH 522 6.97674
40 4KWD JF2 7.64331
41 3OKI OKI 7.75194
42 1UUO BRF 7.75194
43 2C42 TPP 7.75194
44 2C42 PYR 7.75194
45 3BEJ MUF 7.75194
46 2HJ3 FAD 8
47 4B5P ACO 8.52713
48 1N2X SAM 8.52713
49 1N83 CLR 8.52713
50 4ZAL 4LR 8.52713
51 4ZAL FNR 8.52713
52 3HUJ AGH 8.53659
53 6BR8 PGV 10.0775
54 4V3I ASP LEU THR ARG PRO 10.1167
55 3KXC PLM 10.1266
56 4RYV ZEA 10.8527
57 3RUG DB6 11.1111
58 4FZV SAM 12.4031
59 5KOR GDP 13.1783
60 3FGZ BEF 13.2812
61 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 13.7931
62 4XPL ACO 14.7239
63 3VRV YSD 15.4982
64 5B4B LP5 15.5039
65 2Y69 CHD 18.5714
66 3P0K FAD 19.5489
67 5ZCO CHD 20
68 5Z84 CHD 20
69 3D72 FAD 20.155
70 3QUZ QUV 21.7054
71 3IS2 FAD 23.2558
72 4H6U ACO 25.5
73 3QCP FAD 27.907
74 2GMK AMP 43.2692
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