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 | N,N'-1,4-Butanediylbis(N-(3-(((1,6-dihydro-1-hydroxy-6-oxo-2-pyridinyl)carbonyl)amino)propyl)-1,6-dihydro-1-hydroxy-6-oxo-2-pyridinecarboxamide | Ligand Info | |||
| Canonical SMILES | C1=CC(=O)N(C(=C1)C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O)O | ||||
| InChI | 1S/C34H38N8O12/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52/h3-6,9-16,51-54H,1-2,7-8,17-22H2,(H,35,47)(H,36,48) | ||||
| InChIKey | KUWKQASGHNTJAT-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 132648 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4ZHH Siderocalin-mediated recognition and cellular uptake of actinides | ||||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | Yes | [1] |
| PDB Sequence |
DSTSDLIPAP
11 PLSKVPLQQN21 FQDNQFQGKW31 YVVGLAGNAI41 LREDKDPQKM51 YATIYELKED 61 KSYNVTSVLF71 RKKKCDYWIR81 TFVPGSQPGE91 FTLGNIKSYP101 GLTSYLVRVV 111 STNYNQHAMV121 FFKKVSQNRE131 YFKITLYGRT141 KELTSELKEN151 FIRFSKSLGL 161 PENHIVFPVP171 IDQCIDG
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| PDB ID: 4ZHG Siderocalin-mediated recognition and cellular uptake of actinides | ||||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [1] |
| PDB Sequence |
DSTSDLIPAP
11 PLSKVPLQQN21 FQDNQFQGKW31 YVVGLAGNAI41 LREDKDPQKM51 YATIYELKED 61 KSYNVTSVLF71 RKKKCDYWIR81 TFVPGSQPGE91 FTLGNIKSYP101 GLTSYLVRVV 111 STNYNQHAMV121 FFKKVSQNRE131 YFKITLYGRT141 KELTSELKEN151 FIRFSKSLGL 161 PENHIVFPVP171 IDQCIDG
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| PDB ID: 4ZHF Siderocalin-mediated recognition and cellular uptake of actinides | ||||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | Yes | [1] |
| PDB Sequence |
DSTSDLIPAP
11 PLSKVPLQQN21 FQDNQFQGKW31 YVVGLAGNAI41 LREDKDPQKM51 YATIYELKED 61 KSYNVTSVLF71 RKKKCDYWIR81 TFVPGSQPGE91 FTLGNIKSYP101 GLTSYLVRVV 111 STNYNQHAMV121 FFKKVSQNRE131 YFKITLYGRT141 KELTSELKEN151 FIRFSKSLGL 161 PENHIVFPVP171 IDQCIDG
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| PDB ID: 5KIC Long-sought stabilization of berkelium(IV) in solution: An anomaly within the heavy actinide series | ||||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [2] |
| PDB Sequence |
SDLIPAPPLS
14 KVPLQQNFQD24 NQFQGKWYVV34 GLAGNAILRE44 DKDPQKMYAT54 IYELKEDKSY 64 NVTSVLFRKK74 KCDYWIRTFV84 PGSQPGEFTL94 GNIKSYPGLT104 SYLVRVVSTN 114 YNQHAMVFFK124 KVSQNREYFK134 ITLYGRTKEL144 TSELKENFIR154 FSKSLGLPEN 164 HIVFPVPIDQ174 CID
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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 .4OL or .4OL2 or .4OL3 or :34OL;style chemicals stick;color identity;select .A:39 or .A:40 or .A:41 or .A:49 or .A:52 or .A:54 or .A:68 or .A:70 or .A:79 or .A:81 or .A:100 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Siderocalin-mediated recognition, sensitization, and cellular uptake of actinides. Proc Natl Acad Sci U S A. 2015 Aug 18;112(33):10342-7. | ||||
| REF 2 | Chelation and stabilization of berkelium in oxidation state +IV. Nat Chem. 2017 Sep;9(9):843-849. | ||||
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