Receptor
PDB id Resolution Class Description Source Keywords
3CBC 2.17 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF SIDEROCALIN (NGAL, LIPOCALIN 2) Y106F C WITH FERRIC ENTEROBACTIN HOMO SAPIENS SIDEROCALIN NGAL 24P3 ENTEROBACTIN GLYCOPROTEIN PYRROLICARBOXYLIC ACID SECRETED ANTIMICROBIAL PROTEIN
Ref.: THE SIDEROCALIN/ENTEROBACTIN INTERACTION: A LINK BE MAMMALIAN IMMUNITY AND BACTERIAL IRON TRANSPORT. J.AM.CHEM.SOC. V. 130 11524 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DBS A:301;
B:302;
C:303;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
241.197 C10 H11 N O6 c1cc(...
GOL A:302;
C:304;
C:305;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NA A:180;
B:180;
C:182;
C:183;
C:184;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
22.99 Na [Na+]
SO4 A:179;
B:179;
C:179;
C:180;
C:181;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CBC 2.17 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF SIDEROCALIN (NGAL, LIPOCALIN 2) Y106F C WITH FERRIC ENTEROBACTIN HOMO SAPIENS SIDEROCALIN NGAL 24P3 ENTEROBACTIN GLYCOPROTEIN PYRROLICARBOXYLIC ACID SECRETED ANTIMICROBIAL PROTEIN
Ref.: THE SIDEROCALIN/ENTEROBACTIN INTERACTION: A LINK BE MAMMALIAN IMMUNITY AND BACTERIAL IRON TRANSPORT. J.AM.CHEM.SOC. V. 130 11524 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 3CBC - DBS C10 H11 N O6 c1cc(c(c(c....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4MVK - ACE VAL PHE PHE ALA GLU ASP NH2 n/a n/a
2 4IAX Kd = 0.273 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
3 4IAW Kd = 0.234 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
4 3DSZ Kd = 17.1 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
5 3FW5 - MCT C7 H8 O2 Cc1ccc(c(c....
6 4ZHG Kd = 29 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
7 1L6M Kd = 7.9 nM DBH C7 H6 O4 c1cc(c(c(c....
8 4ZHF Kd = 22 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
9 4ZHH Kd = 13 nM SM 4OL n/a n/a
10 4ZHC Kd = 13 nM TC2 C26 H29 N5 O9 c1cc(c(c(c....
11 1QQS - DKA C10 H20 O2 CCCCCCCCCC....
12 1X89 - CM1 C36 H51 Fe N5 O12 C[C@H]1CC(....
13 3FW4 Kd = 0.4 nM CAQ C6 H6 O2 c1ccc(c(c1....
14 1X71 - FE DB1 n/a n/a
15 4ZHD - 4PU Pu [Pu+4]
16 1X8U - CM2 C35 H49 Fe N5 O12 c1ccc2c(c1....
17 3CBC - DBS C10 H11 N O6 c1cc(c(c(c....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4MVK - ACE VAL PHE PHE ALA GLU ASP NH2 n/a n/a
2 4IAX Kd = 0.273 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
3 4IAW Kd = 0.234 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
4 3DSZ Kd = 17.1 nM LIZ C30 H45 N5 O13 S c1cc(ccc1C....
5 3FW5 - MCT C7 H8 O2 Cc1ccc(c(c....
6 4ZHG Kd = 29 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
7 1L6M Kd = 7.9 nM DBH C7 H6 O4 c1cc(c(c(c....
8 4ZHF Kd = 22 nM 4OL C34 H38 N8 O12 C1=CC(=O)N....
9 4ZHH Kd = 13 nM SM 4OL n/a n/a
10 4ZHC Kd = 13 nM TC2 C26 H29 N5 O9 c1cc(c(c(c....
11 1QQS - DKA C10 H20 O2 CCCCCCCCCC....
12 1X89 - CM1 C36 H51 Fe N5 O12 C[C@H]1CC(....
13 3FW4 Kd = 0.4 nM CAQ C6 H6 O2 c1ccc(c(c1....
14 1X71 - FE DB1 n/a n/a
15 4ZHD - 4PU Pu [Pu+4]
16 1X8U - CM2 C35 H49 Fe N5 O12 c1ccc2c(c1....
17 3CBC - DBS C10 H11 N O6 c1cc(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DBS; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 DBS 1 1
2 EHS 0.678571 0.854167
3 FE DBH DBS DBH 0.648148 0.833333
4 4OZ 0.516129 0.847826
5 LCM 0.471698 0.76
6 PXJ 0.454545 0.730769
7 5LC 0.454545 0.745098
8 8LC 0.446429 0.730769
9 ECA 0.446429 0.744681
10 FE DB1 0.416667 0.630435
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CBC; Ligand: DBS; Similar sites found: 103
This union binding pocket(no: 1) in the query (biounit: 3cbc.bio3) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QKQ MAN 0.0002934 0.50463 None
2 5HWV MBN 0.0001925 0.5025 None
3 4TW7 37K 0.004207 0.45407 None
4 4DSU BZI 0.0006207 0.44941 None
5 1V3S ATP 0.01195 0.4271 None
6 3JRS A8S 0.02913 0.40058 None
7 4QYN RTL 0.02297 0.40331 1.50376
8 3TTZ 07N 0.002099 0.45967 1.51515
9 4I53 1C1 0.0003834 0.50238 2.0202
10 5LXC 7AA 0.007931 0.41927 2.0202
11 5D9G GLU ASN LEU TYR PHE GLN 0.00002166 0.47085 2.03252
12 1KZN CBN 0.004281 0.45008 2.52525
13 2E0N SAH 0.007031 0.43032 2.52525
14 1ZNY GDP 0.004282 0.42847 2.52525
15 4HWT 1B2 0.01958 0.40574 2.52525
16 5F6U 5VK 0.004915 0.41542 2.54777
17 1M15 ARG 0.001513 0.49212 2.80112
18 1M15 ADP 0.001513 0.49212 2.80112
19 4CS4 ANP 0.005641 0.46348 3.0303
20 4CS4 AXZ 0.007093 0.46348 3.0303
21 4L2I NAD 0.01111 0.44666 3.0303
22 4FK7 P34 0.008006 0.41777 3.0303
23 3AGC RCC 0.04127 0.40807 3.0303
24 2YBQ SAH 0.02419 0.40647 3.0303
25 4IEN GDP 0.00004082 0.41673 3.06748
26 4K55 H6P 0.000126 0.50067 3.22581
27 2WZ5 MET 0.0005117 0.40953 3.26797
28 2J9D ADP 0.02294 0.40844 3.36134
29 2J9C ATP 0.03204 0.40519 3.36134
30 2J9D AMP 0.02436 0.40203 3.36134
31 4MOB ADP 0.00004134 0.48894 3.53535
32 1VRP ADP 0.002903 0.44502 3.53535
33 3VKX T3 0.002668 0.44306 3.53535
34 4ZTD ALA GLY ALA GLY ALA 0.005282 0.4204 3.53535
35 5UIU 8CG 0.02216 0.41743 3.53535
36 2YKL NLD 0.0002858 0.40845 3.53535
37 3MTX PGT 0.01541 0.42987 3.97351
38 5H9Y BGC BGC BGC BGC 0.0004167 0.49571 4.0404
39 4WOE ADP 0.00007576 0.47752 4.0404
40 4U0I 0LI 0.03373 0.4124 4.0404
41 1HXD BTN 0.02803 0.40603 4.0404
42 2XG5 EC5 0.006173 0.41783 4.04624
43 2XG5 EC2 0.006173 0.41783 4.04624
44 4RYV ZEA 0.0001185 0.42929 4.51613
45 4B0T ADP 0.001299 0.48534 4.54545
46 4L3L 5FI 0.00329 0.46396 4.54545
47 5LRT ADP 0.004129 0.45869 4.54545
48 3UH0 TSB 0.009093 0.43152 4.54545
49 5F3I 5UJ 0.02338 0.41416 4.54545
50 4PAB THG 0.01165 0.41403 4.54545
51 2VJJ RAM GLC GAL NAG NAG GLC 0.03781 0.40769 4.54545
52 3QXV MTX 0.001061 0.47233 4.7619
53 1LSH PLD 0.0004898 0.52027 5.05051
54 1OFL NGK GCD 0.002186 0.42363 5.05051
55 3GD9 GLC BGC BGC BGC 0.0002384 0.41191 5.05051
56 1YFS ALA 0.004873 0.40517 5.05051
57 1KGI T4A 0.0003918 0.51465 5.51181
58 4OYA 1VE 0.001145 0.51469 5.55556
59 3JU6 ANP 0.001069 0.45598 5.55556
60 3FW9 SLX 0.007747 0.43468 5.55556
61 2PNC CLU 0.001686 0.43173 5.55556
62 5IUY BOG 0.01444 0.41932 5.55556
63 2A9K NAD 0.0299 0.4011 5.8296
64 4USI ATP 0.00788 0.43733 5.84416
65 5MRH Q9Z 0.0006994 0.4134 6.06061
66 4KBA 1QM 0.0008318 0.41127 6.06061
67 4DE9 VTP 0.02184 0.41882 6.29371
68 2G30 ALA ALA PHE 0.000004053 0.5651 6.56566
69 2APC UDM 0.005088 0.43715 6.56566
70 5KJW 53C 0.003575 0.41524 6.56566
71 2QPU QPU 0.01651 0.40697 6.56566
72 4DQ2 BTX 0.04626 0.40221 6.56566
73 2QPU QPS 0.02056 0.40071 6.56566
74 3R96 AMP 0.004336 0.46532 6.91489
75 3R96 ACO 0.004336 0.46532 6.91489
76 3OV6 MK0 0.01324 0.43118 7.07071
77 1REQ DCA 0.04737 0.40265 7.07071
78 1CBF SAH 0.005975 0.43657 7.57576
79 4NG2 OHN 0.006264 0.44704 7.6087
80 4P7U 1PS 0.01074 0.41727 8.03571
81 1GQG DCD 0.02103 0.4126 8.28571
82 1NCQ W11 0.001557 0.47149 8.58586
83 5UKL SIX 0.003127 0.46242 8.58586
84 5TV6 PML 0.002412 0.40303 8.58586
85 2RDE C2E 0.001795 0.45888 9.09091
86 3H0L ADP 0.0007589 0.41226 9.09091
87 4ZH7 FUC GAL NAG GAL FUC 0.008674 0.41992 9.59596
88 4USF 6UI 0.01542 0.41689 9.59596
89 1RYD GLC 0.001243 0.43782 10.101
90 2OFV 242 0.01846 0.4356 10.101
91 3E9I XAH 0.01035 0.43235 10.101
92 2VDF OCT 0.00001526 0.50985 10.6061
93 5I2E 67D 0.03858 0.4201 10.8527
94 5HES 032 0.007763 0.43067 11.1111
95 3A5Z KAA 0.01673 0.42625 12.1212
96 3A5Y KAA 0.01364 0.42383 12.1212
97 2RCU BUJ 0.01842 0.44899 12.6263
98 1WNG SAH 0.02444 0.40968 13.1313
99 5DYO FLU 0.0002096 0.47184 14.1414
100 2BJK NAD 0.03385 0.41338 14.1414
101 2P1M IHP 0.007846 0.43535 15
102 5VNF VAL THR SER VAL VAL 0.006631 0.42021 17.6768
103 3SAO DBH 0.000005617 0.57163 33.125
Pocket No.: 2; Query (leader) PDB : 3CBC; Ligand: DBS; Similar sites found: 17
This union binding pocket(no: 2) in the query (biounit: 3cbc.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QRC SCR 0.002504 0.42505 None
2 1NYW DAU 0.00623 0.44345 2.53807
3 2YBQ UP2 0.04891 0.40826 3.0303
4 3IWJ NAD 0.01578 0.40271 3.0303
5 3H4L ANP 0.02869 0.40521 3.53535
6 2GQS C2R 0.0002437 0.40503 3.53535
7 4YLL 4E3 0.02627 0.40403 4.0404
8 1DL5 SAH 0.02945 0.40969 5.04732
9 2PWY SAH 0.03785 0.40214 5.05051
10 5H9Q TD2 0.007868 0.40472 5.80645
11 4XMF HSM 0.004585 0.40679 6.06061
12 3NZ1 3NY 0.007736 0.40329 7.07071
13 5U98 1KX 0.04444 0.41684 7.57576
14 1XRO LEU 0.03474 0.4111 12.1212
15 4P7X AKG 0.0163 0.41625 12.6263
16 3LF0 ATP 0.02255 0.41179 13.1579
17 3A16 PXO 0.004096 0.40352 29.2929
Pocket No.: 3; Query (leader) PDB : 3CBC; Ligand: DBS; Similar sites found: 7
This union binding pocket(no: 3) in the query (biounit: 3cbc.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PHK ATP 0.01557 0.41131 2.0202
2 4XV1 904 0.02614 0.41986 3.0303
3 4I8P NAD 0.01654 0.42202 4.0404
4 4A0M NAD 0.02689 0.40973 5.55556
5 3GZ8 APR 0.02436 0.4017 5.55556
6 2WOX NDP 0.03944 0.40105 5.55556
7 1MDC PLM 0.009158 0.43225 11.3636
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