Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
NGAL_HUMAN
Ligand General Information  Top
Ligand Name N-{2-[bis(2-{[(2,3-Dihydroxyphenyl)carbonyl]amino}ethyl)amino]ethyl}-1-Hydroxy-6-Oxo-1,6-Dihydropyridine-2-Carboxamide Ligand Info
Canonical SMILES C1=CC(=C(C(=C1)O)O)C(=O)NCCN(CCNC(=O)C2=C(C(=CC=C2)O)O)CCNC(=O)C3=CC=CC(=O)N3O
InChI 1S/C26H29N5O9/c32-19-7-1-4-16(22(19)35)24(37)27-10-13-30(14-11-28-25(38)17-5-2-8-20(33)23(17)36)15-12-29-26(39)18-6-3-9-21(34)31(18)40/h1-9,32-33,35-36,40H,10-15H2,(H,27,37)(H,28,38)(H,29,39)
InChIKey SHTLBAYLLAIJDF-UHFFFAOYSA-N
PubChem Compound ID 45480154
Drug Binding Sites of Target  Top
PDB ID: 3HWF      Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with Fe-TrenCam2-hopo
Method X-ray diffraction Resolution 3.20 Å Mutation Yes [1]
PDB Sequence
SDLIPAPPLS
14
KVPLQQNFQD
24
NQFQGKWYVV
34
GLAGNAILRE
44
DKDPQKMYAT
54

IYELKEDKSY
64
NVTSVLFRKK
74
KCDYWIRTFV
84
PGSQPGEFTL
94
GNIKSYPGLT
104

SYLVRVVSTN
114
YNQHAMVFFK
124
KVSQNREYFK
134
ITLYGRTKEL
144
TSELKENFIR
154

FSKSLGLPEN
164
HIVFPVPIDQ
174
CID
Residue
Distance (Å)
ALA40
3.747
ILE41
4.342
TYR52
4.130
SER68
4.262
LEU70
3.684
TRP79
3.451
ARG81
4.187
LEU94
4.065
TYR100
3.076
Residue
Distance (Å)
LEU103
4.356
TYR106
2.675
PHE123
3.644
LYS124
4.729
LYS125
2.945
TYR132
4.031
PHE133
4.140
LYS134
2.729
PDB ID: 4ZHC      Siderocalin-mediated recognition and cellular uptake of actinides
Method X-ray diffraction Resolution 2.04 Å Mutation Yes [2]
PDB Sequence
TSDLIPAPPL
13
SKVPLQQNFQ
23
DNQFQGKWYV
33
VGLAGNAILR
43
EDKDPQKMYA
53

TIYELKEDKS
63
YNVTSVLFRK
73
KKCDYWIRTF
83
VPGSQPGEFT
93
LGNIKSYPGL
103

TSYLVRVVST
113
NYNQHAMVFF
123
KKVSQNREYF
133
KITLYGRTKE
143
LTSELKENFI
153

RFSKSLGLPE
163
NHIVFPVPID
173
QCIDG
Residue
Distance (Å)
LEU36
3.555
ASN39
4.691
ALA40
3.168
ILE41
3.740
GLN49
3.346
TYR52
2.648
TYR106
2.812
Residue
Distance (Å)
PHE123
3.712
LYS124
4.753
LYS125
3.100
TYR132
3.664
PHE133
4.084
LYS134
2.559
References  Top
REF 1 Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands
REF 2 Siderocalin-mediated recognition, sensitization, and cellular uptake of actinides. Proc Natl Acad Sci U S A. 2015 Aug 18;112(33):10342-7.

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