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 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: IBP; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 IBP 1 1
2 BFL 0.488372 0.611111
3 9RW 0.461538 0.733333
4 GRO 0.461538 0.733333
Similar Ligands (3D)
Ligand no: 1; Ligand: IBP; Similar ligands found: 190
No: Ligand Similarity coefficient
1 1OU 0.9354
2 AES 0.9282
3 I2E 0.9191
4 0F3 0.9184
5 YI6 0.9179
6 FER 0.9120
7 2P3 0.9085
8 HL6 0.9048
9 3VR 0.9045
10 4JE 0.9040
11 ZYX 0.9039
12 4CN 0.9033
13 PA5 0.9021
14 1A5 0.9016
15 QIV 0.8998
16 RDV 0.8997
17 EYJ 0.8997
18 VD9 0.8993
19 Z13 0.8991
20 ZHA 0.8987
21 KLS 0.8967
22 2O8 0.8965
23 9BF 0.8955
24 EZ1 0.8955
25 3D3 0.8953
26 5TT 0.8952
27 AJ1 0.8947
28 T11 0.8942
29 DVQ 0.8939
30 PTR 0.8936
31 TFQ 0.8936
32 PNP 0.8927
33 4BX 0.8924
34 4NP 0.8913
35 1OS 0.8907
36 3W8 0.8904
37 ST3 0.8904
38 B15 0.8896
39 3W6 0.8894
40 A7N 0.8893
41 6N4 0.8893
42 3W3 0.8892
43 Y3L 0.8890
44 RSV 0.8874
45 3VX 0.8871
46 52F 0.8864
47 1FE 0.8852
48 9VQ 0.8851
49 S0A 0.8850
50 A7Q 0.8849
51 0ON 0.8840
52 JAH 0.8838
53 K4V 0.8832
54 UA5 0.8830
55 7EH 0.8827
56 72D 0.8825
57 3VS 0.8822
58 AAN 0.8822
59 AJG 0.8820
60 5SJ 0.8819
61 AZM 0.8817
62 G14 0.8816
63 F02 0.8815
64 N4E 0.8815
65 RYV 0.8815
66 6DH 0.8811
67 8V8 0.8811
68 KMY 0.8809
69 N91 0.8807
70 PIQ 0.8806
71 FHV 0.8804
72 L15 0.8803
73 4MB 0.8802
74 DHC 0.8798
75 N7I 0.8789
76 XCG 0.8787
77 GO2 0.8785
78 0OK 0.8784
79 1FD 0.8784
80 OLU 0.8783
81 0SY 0.8781
82 S7D 0.8778
83 2FX 0.8778
84 EPE 0.8778
85 M28 0.8770
86 JW8 0.8770
87 0UL 0.8766
88 PAN 0.8766
89 PQM 0.8765
90 CIY 0.8765
91 6C4 0.8764
92 3VQ 0.8763
93 S8G 0.8761
94 4AF 0.8758
95 M6R 0.8753
96 ITE 0.8752
97 27K 0.8751
98 0A1 0.8745
99 0DF 0.8744
100 88L 0.8742
101 8YH 0.8742
102 86L 0.8739
103 QME 0.8739
104 MKN 0.8736
105 EE8 0.8735
106 X0U 0.8730
107 C4E 0.8728
108 26C 0.8727
109 D8Q 0.8727
110 YE7 0.8722
111 5E5 0.8721
112 HRM 0.8720
113 YE6 0.8719
114 SYE 0.8715
115 J38 0.8715
116 SNV 0.8712
117 ZRK 0.8711
118 IOP 0.8710
119 KLV 0.8710
120 72E 0.8709
121 VC3 0.8708
122 MUX 0.8707
123 PPN 0.8699
124 NK5 0.8697
125 LR8 0.8692
126 FLP 0.8690
127 C5F 0.8690
128 LOT 0.8690
129 I3E 0.8689
130 ZZA 0.8678
131 BTN 0.8673
132 GO8 0.8671
133 AZY 0.8669
134 EGV 0.8669
135 9JT 0.8665
136 WA1 0.8660
137 5RP 0.8658
138 PLP 0.8656
139 9NB 0.8655
140 WV7 0.8655
141 6DQ 0.8653
142 AGP 0.8653
143 EV2 0.8650
144 TBJ 0.8650
145 PTB 0.8648
146 68B 0.8644
147 E9P 0.8644
148 DAH 0.8641
149 A7H 0.8640
150 A5P 0.8637
151 FCW 0.8632
152 1OT 0.8631
153 4CF 0.8631
154 TMG 0.8630
155 363 0.8626
156 8CC 0.8625
157 S62 0.8615
158 D6P 0.8615
159 YZ9 0.8613
160 NPS 0.8613
161 R10 0.8610
162 6C8 0.8606
163 TXW 0.8603
164 BSA 0.8601
165 J1K 0.8597
166 2GQ 0.8594
167 PQS 0.8592
168 PV4 0.8592
169 5H6 0.8580
170 N2M 0.8579
171 D25 0.8573
172 G1L 0.8571
173 LZ5 0.8571
174 0QA 0.8570
175 1EB 0.8570
176 A5Q 0.8570
177 1HP 0.8567
178 L1O 0.8563
179 6C5 0.8562
180 7L4 0.8562
181 HC4 0.8560
182 6P3 0.8555
183 ZZU 0.8552
184 PMP 0.8552
185 S0D 0.8539
186 MD6 0.8532
187 3GC 0.8529
188 2OR 0.8525
189 STV 0.8511
190 2WU 0.8511
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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