Target Binding Site Detail

Content Navigation (  All   None )                                      
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-{(1s,2s)-2-[bis(Carboxymethyl)amino]cyclohexyl}-N-{(2r)-2-[bis(Carboxymethyl)amino]-3-[4-({[2-Hydroxy-1,1-Bis(Hydroxymethyl)ethyl]carbamothioyl}amino)phenyl]propyl}glycine Ligand Info
Canonical SMILES C1CCC(C(C1)N(CC(CC2=CC=C(C=C2)NC(=S)NC(CO)(CO)CO)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI 1S/C30H45N5O13S/c36-16-30(17-37,18-38)32-29(49)31-20-7-5-19(6-8-20)9-21(33(11-24(39)40)12-25(41)42)10-34(13-26(43)44)22-3-1-2-4-23(22)35(14-27(45)46)15-28(47)48/h5-8,21-23,36-38H,1-4,9-18H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H2,31,32,49)/t21-,22+,23+/m1/s1
InChIKey ZDJITWBUQUCYMP-VJBWXMMDSA-N
PubChem Compound ID 25271578
Drug Binding Sites of Target  Top
PDB ID: 4IAX      Engineered human lipocalin 2 (CL31) in complex with Y-DTPA
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [1]
PDB Sequence
DLIPAPPLSK
15
VPLQQNFQDN
25
QFHGKWYQVG
35
RAGNAAPPMD
45
PELLLLTAQT
55

YELKEDKSYD
65
VTAVRFRKKM
75
CEYLTMTFVP
85
SPQPGEFTLG
95
NIKNYPGLTS
105

YFVRVVSTNY
115
NQHAMVFFKK
125
VQQNREYFSI
135
SLLGRTKELA
145
SELKENFIRF
155

SKSLGLPENH
165
IVFPVPIDQC
175
ID
Residue
Distance (Å)
GLN33
2.977
ARG36
3.520
THR52
2.688
ALA53
4.734
GLN54
2.843
VAL66
3.584
THR67
4.500
ALA68
3.502
VAL69
4.584
ARG70
3.249
ARG72
4.372
GLU77
3.584
Residue
Distance (Å)
TYR78
3.353
LEU79
3.558
THR80
4.760
MET81
3.796
PHE83
3.945
TYR106
2.717
PHE123
3.289
LYS125
4.721
SER134
4.819
SER136
2.539
LEU138
4.717
PDB ID: 4IAW      Engineered human lipocalin 2 (C26) in complex with Y-DTPA
Method X-ray diffraction Resolution 2.40 Å Mutation Yes [1]
PDB Sequence
QDSTSDLIPA
10
PPLSKVPLQQ
20
NFQDNQFHGK
30
WYQVGRAGNA
40
APREDKDLLK
50

MTAQTYELKE
60
DKSYNVTAVR
70
FRKKMCEYLT
80
MTFVPGSQPG
90
EFTLGNIKSY
100

PGLTSYLVRV
110
VSTNYNQHAM
120
VFFKKVQQNR
130
EYFSISLLGR
140
TKELASELKE
150

NFIRFSKSLG
160
LPENHIVFPV
170
PIDQCIDGSA
180
Residue
Distance (Å)
GLN33
2.758
ARG36
3.347
THR52
2.780
ALA53
4.782
GLN54
2.937
VAL66
3.651
THR67
4.590
ALA68
3.457
VAL69
4.959
ARG70
3.276
Residue
Distance (Å)
GLU77
3.749
TYR78
4.343
LEU79
3.770
MET81
3.693
PHE83
3.874
TYR106
2.805
PHE123
3.059
SER134
4.713
SER136
2.771
LEU138
4.713
PDB ID: 3DSZ      Engineered human lipocalin 2 in complex with Y-DTPA
Method X-ray diffraction Resolution 2.00 Å Mutation No [2]
PDB Sequence
LIPAPPLSKV
16
PLQQNFQDNQ
26
FHGKWYQVGR
36
AGNAALREDK
46
DPQKMTAQIY
56

ELKEDKSYNV
66
TAVRFRKKKC
76
DYLTMTFVPG
86
SQPGEFTLGN
96
IKSYPGLTSY
106

LVRVVSTNYN
116
QHAMVFFKKV
126
SQNREYFSIT
136
LLGRTKELAS
146
ELKENFIRFS
156

KSLGLPENHI
166
VFPVPIDQCI
176
DG
Residue
Distance (Å)
GLN33
3.147
ARG36
3.266
THR52
2.598
ALA53
4.788
GLN54
2.909
VAL66
3.690
THR67
4.731
ALA68
3.593
VAL69
4.745
ARG70
3.547
Residue
Distance (Å)
ASP77
2.973
TYR78
3.572
LEU79
3.603
MET81
3.928
PHE83
3.930
TYR106
2.628
PHE123
3.384
SER134
4.891
THR136
2.790
LEU138
4.889
References  Top
REF 1 Structure-guided engineering of Anticalins with improved binding behavior and biochemical characteristics for application in radio-immuno imaging and/or therapy. J Struct Biol. 2014 Feb;185(2):203-14.
REF 2 High-affinity recognition of lanthanide(III) chelate complexes by a reprogrammed human lipocalin 2. J Am Chem Soc. 2009 Mar 18;131(10):3565-76.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.