Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T72010 | Target Info | |||
| Target Name | Neutrophil gelatinase-associated lipocalin (LCN2) | ||||
| Synonyms | p25; Siderocalin LCN2; Oncogene 24p3; NGAL; Lipocalin-2; LCN2; 25 kDa alpha-2-microglobulin-related subunit of MMP-9 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | LCN2 | ||||
| Biochemical Class | Calycin family | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 2,3-Dihydroxybenzoic acid | Ligand Info | |||
| Canonical SMILES | C1=CC(=C(C(=C1)O)O)C(=O)O | ||||
| InChI | 1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) | ||||
| InChIKey | GLDQAMYCGOIJDV-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 19 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3U0D The structure of human Siderocalin bound to the bacterial siderophore 2,3-DHBA | ||||||
| Method | X-ray diffraction | Resolution | 2.51 Å | Mutation | Yes | [1] |
| PDB Sequence |
TSDLIPAPPL
13 SKVPLQQNFQ23 DNQFQGKWYV33 VGLAGNAILR43 EDKDPQKMYA53 TIYELKEDKS 63 YNVTSVLFRK73 KKCDYWIRTF83 VPGSQPGEFT93 LGNIKSYPGL103 TSYLVRVVST 113 NYNQHAMVFF123 KKVSQNREYF133 KITLYGRTKE143 LTSELKENFI153 RFSKSLGLPE 163 NHIVFPVPID173 QCIDG
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| PDB ID: 3BY0 Crystal structure of Siderocalin (NGAL, Lipocalin 2) W79A-R81A complexed with Ferric Enterobactin | ||||||
| Method | X-ray diffraction | Resolution | 2.57 Å | Mutation | Yes | [2] |
| PDB Sequence |
SDLIPAPPLS
14 KVPLQQNFQD24 NQFQGKWYVV34 GLAGNAILRE44 DKDPQKMYAT54 IYELKEDKSY 64 NVTSVLFRKK74 KCDYAIATFV84 PGSQPGEFTL94 GNIKSYPGLT104 SYLVRVVSTN 114 YNQHAMVFFK124 KVSQNREYFK134 ITLYGRTKEL144 TSELKENFIR154 FSKSLGLPEN 164 HIVFPVPIDQ174 CIDG
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| PDB ID: 1L6M Neutrophil Gelatinase-associated Lipocalin is a Novel Bacteriostatic Agent that Interferes with Siderophore-mediated Iron Acquisition | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [3] |
| PDB Sequence |
TSDLIPAPPL
13 SKVPLQQNFQ23 DNQFQGKWYV33 VGLAGNAILR43 EDKDPQKMYA53 TIYELKEDKS 63 YNVTSVLFRK73 KKCDYWIRTF83 VPGSQPGEFT93 LGNIKSYPGL103 TSYLVRVVST 113 NYNQHAMVFF123 KKVSQNREYF133 KITLYGRTKE143 LTSELKENFI153 RFSKSLGLPE 163 NHIVFPVPID173 QCID
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| PDB ID: 3TF6 Crystal structure of Neutrophil gelatinase-associated lipocalin (C87S mutant) in complex with Europium and the siderophore analog tren(cam)(1,2-hopo)2 | ||||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [4] |
| PDB Sequence |
STSDLIPAPP
12 LSKVPLQQNF22 QDNQFQGKWY32 VVGLAGNAIL42 REDKDPQKMY52 ATIYELKEDK 62 SYNVTSVLFR72 KKKCDYWIRT82 FVPGSQPGEF92 TLGNIKSYPG102 LTSYLVRVVS 112 TNYNQHAMVF122 FKKVSQNREY132 FKITLYGRTK142 ELTSELKENF152 IRFSKSLGLP 162 ENHIVFPVPI172 DQCIDG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DBH or .DBH2 or .DBH3 or :3DBH;style chemicals stick;color identity;select .A:40 or .A:41 or .A:106 or .A:123 or .A:124 or .A:125 or .A:132 or .A:133 or .A:134; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3K3L Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with apo Enterobactin | ||||||
| Method | X-ray diffraction | Resolution | 2.62 Å | Mutation | Yes | [5] |
| PDB Sequence |
TSDLIPAPPL
13 SKVPLQQNFQ23 DNQFQGKWYV33 VGLAGNAILR43 EDKDPQKMYA53 TIYELKEDKS 63 YNVTSVLFRK73 KKCDYWIRTF83 VPGSQPGEFT93 LGNIKSYPGL103 TSYLVRVVST 113 NYNQHAMVFF123 KKVSQNREYF133 KITLYGRTKE143 LTSELKENFI153 RFSKSLGLPE 163 NHIVFPVPID173 QCIDG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DBH or .DBH2 or .DBH3 or :3DBH;style chemicals stick;color identity;select .A:49 or .A:52 or .A:68 or .A:70 or .A:79 or .A:81 or .A:94 or .A:100 or .A:103 or .A:106 or .A:125 or .A:134; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Siderocalin/Lcn2/NGAL/24p3 does not drive apoptosis through gentisic acid mediated iron withdrawal in hematopoietic cell lines. PLoS One. 2012;7(8):e43696. | ||||
| REF 2 | The siderocalin/enterobactin interaction: a link between mammalian immunity and bacterial iron transport. J Am Chem Soc. 2008 Aug 27;130(34):11524-34. | ||||
| REF 3 | The neutrophil lipocalin NGAL is a bacteriostatic agent that interferes with siderophore-mediated iron acquisition. Mol Cell. 2002 Nov;10(5):1033-43. | ||||
| REF 4 | Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands | ||||
| REF 5 | Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands | ||||
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