Receptor
PDB id Resolution Class Description Source Keywords
3IB0 1.4 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 DICLOFENAC 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:687;
Invalid;
none;
submit data
60.009 C O3 C(=O)...
DIF A:701;
Valid;
none;
submit data
296.149 C14 H11 Cl2 N O2 c1ccc...
EOH A:703;
Invalid;
none;
submit data
46.068 C2 H6 O CCO
FE A:999;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
NAG NAG B:1;
Part of Protein;
none;
submit data
408.404 n/a O=C(N...
NAG NAG MAN MAN MAN C:1;
Part of Protein;
none;
submit data
910.826 n/a O=C(N...
NAG NAG MAN MAN MAN MAN D:1;
Part of Protein;
none;
submit data
n/a n/a
SO4 A:1;
A:2;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:688;
A:689;
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 15 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 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 - 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 8 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 (2D)
Ligand no: 1; Ligand: DIF; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DIF 1 1
2 LUR 0.411765 0.882353
Similar Ligands (3D)
Ligand no: 1; Ligand: DIF; Similar ligands found: 113
No: Ligand Similarity coefficient
1 XZ8 0.9293
2 JMS 0.9240
3 36Z 0.9149
4 ID8 0.9138
5 QZ8 0.9102
6 P9I 0.9100
7 6J3 0.9099
8 25O 0.9027
9 636 0.9020
10 TLF 0.9020
11 2LX 0.9009
12 2GE 0.8997
13 2GD 0.8980
14 B2T 0.8975
15 ABJ 0.8954
16 43U 0.8949
17 SLY 0.8941
18 17C 0.8925
19 7NU 0.8922
20 3B4 0.8903
21 WVV 0.8888
22 TH4 0.8888
23 URI 0.8875
24 BQ5 0.8874
25 6PB 0.8867
26 CJB 0.8856
27 CTN 0.8856
28 OFL 0.8853
29 AB3 0.8837
30 DKZ 0.8834
31 6KN 0.8830
32 5E4 0.8823
33 DKX 0.8820
34 96R 0.8814
35 J47 0.8812
36 K3Y 0.8810
37 AUV 0.8805
38 UUA 0.8799
39 RVC 0.8798
40 OBP 0.8791
41 ZY5 0.8773
42 1FL 0.8769
43 SOV 0.8767
44 RR7 GLC 0.8762
45 2TU 0.8754
46 RVB 0.8738
47 ADN 0.8737
48 56N 0.8732
49 4E5 0.8732
50 5UD 0.8731
51 43S 0.8728
52 KCH 0.8725
53 FNA 0.8720
54 GPK 0.8714
55 WUB 0.8711
56 X29 0.8710
57 NFK 0.8708
58 Z15 0.8707
59 5P3 0.8707
60 683 0.8707
61 AYS 0.8706
62 XYP GCU 0.8705
63 URD 0.8702
64 4BH 0.8699
65 AKD 0.8698
66 Z57 0.8696
67 1ER 0.8695
68 5AE 0.8691
69 NWW 0.8690
70 TYU 0.8683
71 H7S 0.8683
72 MEX 0.8681
73 DK4 0.8680
74 GN6 0.8680
75 THM 0.8673
76 AJD 0.8668
77 3CA 0.8665
78 ZEB 0.8664
79 GEO 0.8658
80 A3K 0.8652
81 3VO 0.8650
82 CJZ 0.8649
83 CTD 0.8643
84 9RM 0.8643
85 GPQ 0.8639
86 SNI 0.8638
87 GPU 0.8635
88 AVA 0.8635
89 4GP 0.8635
90 GLC GLC 0.8634
91 M4B 0.8631
92 145 0.8629
93 NOS 0.8621
94 3RH 0.8609
95 EHR 0.8607
96 DNB 0.8607
97 2AM 0.8606
98 A4G 0.8605
99 A9O 0.8596
100 TI7 0.8596
101 BGC GLC 0.8584
102 Z2T 0.8578
103 FMB 0.8574
104 TBN 0.8570
105 29B 0.8566
106 A7M 0.8562
107 RVD 0.8551
108 4GU 0.8550
109 I5A 0.8543
110 7ZL 0.8540
111 VCE 0.8540
112 W29 0.8534
113 BP6 0.8530
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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