Receptor
PDB id Resolution Class Description Source Keywords
3IB2 2.29 Å EC: 3.4.21.- STRUCTURE OF THE COMPLEX OF C-TERMINAL HALF (C-LOBE) OF BOVI LACTOFERRIN WITH ALPHA-METHYL-4-(2-METHYLPROPYL) BENZENE AC BOS TAURUS COMPLEX IBUPROFEN C-LOBE METAL BINDING PROTEIN ANTIBIOTIANTIMICROBIAL DISULFIDE BOND GLYCOPROTEIN HYDROLASE IONTRANSPORT IRON IRON TRANSPORT METAL-BINDING PHOSPHOPROTPROTEASE SECRETED SERINE PROTEASE TRANSPORT
Ref.: THE STRUCTURAL BASIS FOR THE PREVENTION OF NONSTERO ANTIINFLAMMATORY DRUG-INDUCED GASTROINTESTINAL TRAC BY THE C-LOBE OF BOVINE COLOSTRUM LACTOFERRIN. BIOPHYS.J. V. 97 3178 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO3 A:691;
Invalid;
none;
submit data
60.009 C O3 C(=O)...
FE A:1001;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
IBP A:3960;
Valid;
none;
Kd = 480 uM
206.281 C13 H18 O2 CC(C)...
NAG NAG D:1;
C:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
408.404 n/a O=C(N...
NAG NAG MAN B:1;
Part of Protein;
none;
submit data
n/a n/a
SO4 A:5;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
ZN A:4;
A:692;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IB1 2.2 Å EC: 3.4.21.- STRUCTURAL BASIS OF THE PREVENTION OF NSAID-INDUCED DAMAGE O GASTROINTESTINAL TRACT BY C-TERMINAL HALF (C-LOBE) OF BOVINC OLOSTRUM PROTEIN LACTOFERRIN: BINDING AND STRUCTURAL STUDILO BE COMPLEX WITH INDOMETHACIN BOS TAURUS C-LOBE DRUGS METAL BINDING PROTEIN ANTIBIOTIC ANTIMICROBDISULFIDE BOND GLYCOPROTEIN HYDROLASE ION TRANSPORT IROTRANSPORT METAL-BINDING PHOSPHOPROTEIN PROTEASE SECRETEPROTEASE TRANSPORT
Ref.: THE STRUCTURAL BASIS FOR THE PREVENTION OF NONSTERO ANTIINFLAMMATORY DRUG-INDUCED GASTROINTESTINAL TRAC BY THE C-LOBE OF BOVINE COLOSTRUM LACTOFERRIN BIOPHYS.J. V. 97 3178 2009
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3IB2 Kd = 480 uM IBP C13 H18 O2 CC(C)Cc1cc....
2 3IB1 Kd = 260 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
3 3KJ7 - GLC BGC BGC n/a n/a
4 3IAZ Kd = 330 uM AIN C9 H8 O4 CC(=O)Oc1c....
5 3K0V - GLC GAL BGC n/a n/a
6 3IB0 - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3IB2 Kd = 480 uM IBP C13 H18 O2 CC(C)Cc1cc....
2 3IB1 Kd = 260 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
3 3KJ7 - GLC BGC BGC n/a n/a
4 3IAZ Kd = 330 uM AIN C9 H8 O4 CC(=O)Oc1c....
5 3K0V - GLC GAL BGC n/a n/a
6 3IB0 - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1RYO - OXL C2 O4 C(=O)(C(=O....
2 3IB2 Kd = 480 uM IBP C13 H18 O2 CC(C)Cc1cc....
3 3IB1 Kd = 260 uM IMN C19 H16 Cl N O4 Cc1c(c2cc(....
4 3KJ7 - GLC BGC BGC n/a n/a
5 3IAZ Kd = 330 uM AIN C9 H8 O4 CC(=O)Oc1c....
6 3K0V - GLC GAL BGC n/a n/a
7 3IB0 - DIF C14 H11 Cl2 N O2 c1ccc(c(c1....
8 1IQ7 - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IBP; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 IBP 1 1
2 BFL 0.488372 0.611111
3 GRO 0.461538 0.733333
4 9RW 0.461538 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IB1; Ligand: IMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3ib1.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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