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 Enterobactin Ligand Info
Canonical SMILES C1C(C(=O)OCC(C(=O)OCC(C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O
InChI 1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1
InChIKey SERBHKJMVBATSJ-BZSNNMDCSA-N
PubChem Compound ID 34231
Drug Binding Sites of Target  Top
PDB ID: 3CMP      Crystal structure of Siderocalin (NGAL, Lipocalin 2) K125A mutant complexed with Ferric Enterobactin
Method X-ray diffraction Resolution 2.80 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
AVSQNREYFK
134
ITLYGRTKEL
144
TSELKENFIR
154

FSKSLGLPEN
164
HIVFPVPIDQ
174
CIDG
Residue
Distance (Å)
ALA40
3.647
ILE41
4.051
TYR52
4.222
SER68
4.441
LEU70
4.145
TRP79
3.400
ARG81
3.909
LEU94
3.986
TYR100
3.705
Residue
Distance (Å)
LEU103
3.605
TYR106
2.593
PHE123
3.605
LYS124
4.276
ALA125
3.835
SER127
3.346
TYR132
3.376
PHE133
4.058
LYS134
3.318
PDB ID: 4ZFX      Siderocalin-mediated recognition and cellular uptake of actinides
Method X-ray diffraction Resolution 2.55 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
QCID
Residue
Distance (Å)
ASN39
4.566
ALA40
3.664
TYR106
2.499
PHE123
3.600
LYS124
4.626
Residue
Distance (Å)
LYS125
3.498
TYR132
3.454
PHE133
3.866
LYS134
3.228
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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