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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 7 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 with APoc: 67
This union binding pocket(no: 1) in the query (biounit: 3ib1.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5C9P FUC 1.15942
2 6BKA FMN 1.15942
3 2ZGY GDP 1.25
4 4B7P 9UN 1.30435
5 4LIK CIT 1.44928
6 4HWT 1B2 1.44928
7 2BLE 5GP 1.73913
8 3HGM ATP 2.04082
9 4BS0 6NT 2.20126
10 4JWF SAH 2.30415
11 6F5W KG1 2.31884
12 3Q60 ATP 2.31884
13 2C6Q IMP 2.31884
14 3B96 FAD 2.31884
15 4DPL NAP 2.31884
16 4Q4K FMN 2.31884
17 3BW2 FMN 2.31884
18 5XET ME8 2.31884
19 4QIJ 1HA 2.69461
20 2Z6J FMN 2.71084
21 4CNG SAH 2.7451
22 5EVY SAL 2.89855
23 1P0F NAP 2.89855
24 4USF 6UI 2.96053
25 3WQT ANP 3.18841
26 2ED4 FAD 3.3557
27 2Q2Y MKR 3.47826
28 2Q2Y ADP 3.47826
29 1RX0 FAD 3.47826
30 1BUC FAD 3.47826
31 5JFL NAD 3.47826
32 3DAA PDD 3.61011
33 2IXE ATP 3.69004
34 5EIN NAP 3.7037
35 2XK9 XK9 3.72671
36 2E5V FAD 3.76812
37 2R0N FAD 3.76812
38 1VG0 GER 3.76812
39 6C0B MLI 3.84615
40 4KIB SAH 4.05797
41 1UKW FAD 4.05797
42 1KQN NAD 4.30108
43 4I42 1HA 4.5614
44 4UP3 FAD 4.77707
45 1H9G COA MYR 4.93827
46 4BGB ADP 5.53846
47 3C1O NAP 5.60748
48 1ME8 RVP 5.7971
49 3QVP FAD 6.08696
50 1IYE PGU 6.14887
51 5TWJ SAM 6.17284
52 1XTT U5P 6.48148
53 4I4Z 2NE 6.54545
54 3AIA SAM 6.63507
55 5O3Q CMP 6.66667
56 1GZ4 ATP 7.24638
57 4IXH IMP 7.53623
58 1YC5 NCA 8.13008
59 1DL7 NCH 9.17431
60 3DJL FAD 9.27536
61 3MKH FAD 10.4348
62 1JQI FAD 10.7246
63 2OFD NGA 11.2676
64 3RYC GTP 12.4638
65 3KO0 TFP 24.7525
66 3KPE TM3 25.641
67 2ZFZ ARG 39.2405
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