Receptor
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
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:690;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
IMN A:701;
Valid;
none;
Kd = 260 uM
357.788 C19 H16 Cl N O4 Cc1c(...
NAG A:1;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG BMA A:2;
Part of Protein;
none;
submit data
570.545 n/a O=C(N...
NAG NAG MAN MAN MAN MAN A:5;
Part of Protein;
none;
submit data n/a n/a n/a n/a
SO4 A:301;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
ZN A:302;
A:303;
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 13 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 - CTR C18 H32 O16 C([C@@H]1[....
4 3IAZ Kd = 330 uM AIN C9 H8 O4 CC(=O)Oc1c....
5 3K0V - DXI C18 H32 O16 C([C@@H]1[....
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 12 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 - CTR C18 H32 O16 C([C@@H]1[....
4 3IAZ Kd = 330 uM AIN C9 H8 O4 CC(=O)Oc1c....
5 3K0V - DXI C18 H32 O16 C([C@@H]1[....
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 141 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 - CTR C18 H32 O16 C([C@@H]1[....
5 3IAZ Kd = 330 uM AIN C9 H8 O4 CC(=O)Oc1c....
6 3K0V - DXI C18 H32 O16 C([C@@H]1[....
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: IMN; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 IMN 1 1
2 511 0.5 0.92
3 241 0.444444 0.851852
4 240 0.401961 0.851852
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IB1; Ligand: IMN; Similar sites found: 26
This union binding pocket(no: 1) in the query (biounit: 3ib1.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4B7P 9UN 0.01358 0.4434 1.30435
2 4HWT 1B2 0.01451 0.41265 1.44928
3 2BLE 5GP 0.01147 0.43041 1.73913
4 3HGM ATP 0.02716 0.40202 2.04082
5 3Q60 ATP 0.007075 0.42455 2.31884
6 3B96 FAD 0.03457 0.41467 2.31884
7 4Q4K FMN 0.0295 0.40601 2.31884
8 5EVY SAL 0.009725 0.40905 2.89855
9 4USF 6UI 0.02432 0.4076 2.96053
10 3WQT ANP 0.02233 0.40644 3.18841
11 2Q2Y MKR 0.04863 0.42848 3.47826
12 2Q2Y ADP 0.04863 0.42848 3.47826
13 1RX0 FAD 0.04279 0.40663 3.47826
14 2XK9 XK9 0.04914 0.40333 3.72671
15 1VG0 GER 0.01281 0.40725 3.76812
16 4KIB SAH 0.01001 0.41898 4.05797
17 1KQN NAD 0.01482 0.42946 4.30108
18 1H9G COA MYR 0.02162 0.41449 4.93827
19 3C1O NAP 0.02044 0.41301 5.60748
20 1ME8 RVP 0.04663 0.40655 5.7971
21 1IYE PGU 0.03288 0.40965 6.14887
22 1YC5 NCA 0.03222 0.40657 8.13008
23 3DJL FAD 0.02025 0.42643 9.27536
24 1JQI FAD 0.0411 0.40957 10.7246
25 3RYC GTP 0.03382 0.40899 12.4638
26 3KO0 TFP 0.01535 0.40942 24.7525
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