Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Colchicine | Ligand Info | |||||
| Structure Description | Crystal structure of an Anticalin-colchicine complex | PDB:5NKN | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
SDLIPAPPLS
14 KVPLQQNFQD24 NQFHGKWYVV34 GVAGNGFLRE44 DKDPIKMAAT54 IYELKEDKSY 64 NVTFQKFPMK74 KCQYMTDTLV84 PGSQPGEFTL94 GNIKSEPGYT104 SWLVRVVSTN 114 YNQHAMVFFK124 AVQQNREDFF134 ITLYGRTKEL144 TSELKENFIR154 FSKSLGLPEN 164 HIVFPVPIDQ174 CI
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VAL33
4.534
VAL36
4.605
GLY40
3.729
PHE41
3.655
MET51
4.521
THR54
4.601
TYR56
4.045
VAL66
3.667
PHE68
3.580
GLN69
3.589
LYS70
3.364
PHE71
2.739
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| Ligand Name: Catechol | Ligand Info | |||||
| Structure Description | Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with Ferric Catechol | PDB:3FW4 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [2] |
| PDB Sequence |
SDLIPAPPLS
14 KVPLQQNFQD24 NQFQGKWYVV34 GLAGNAILRE44 DKDPQKMYAT54 IYELKEDKSY 64 NVTSVLFRKK74 KCDYWIRTFV84 PGSQPGEFTL94 GNIKSYPGLT104 SYLVRVVSTN 114 YNQHAMVFFK124 KVSQNREYFK134 ITLYGRTKEL144 TSELKENFIR154 FSKSLGLPEN 164 HIVFPVPIDQ174 CIDG
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| Ligand Name: Decanoic acid | Ligand Info | |||||
| Structure Description | NEUTROPHIL GELATINASE ASSOCIATED LIPOCALIN HOMODIMER | PDB:1QQS | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| PDB Sequence |
TSDLIPAPPL
13 SKVPLQQNFQ23 DNQFQGKWYV33 VGLAGNAILR43 EDKDPQKMYA53 TIYEEKEDAS 63 YNVTSVLFRK73 KKCDYAIRTF83 VPGCQPGEFT93 LGNIKSYPGL103 TSYLVRVVST 113 NYNQHAMVFF123 KKVSQNREYF133 KITLYGRTKE143 LTSELKNNFI153 RFSKSLGLPE 163 NHIVFPVPID173 QCID
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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 .DKA or .DKA2 or .DKA3 or :3DKA;style chemicals stick;color identity;select .A:33 or .A:52 or .A:54 or .A:56 or .A:68 or .A:81 or .A:94 or .A:100 or .A:103 or .A:106 or .A:123 or .A:125 or .A:134 or .A:136 or .A:138; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(2,3-dihydroxybenzoyl)-L-serine | Ligand Info | |||||
| Structure Description | Crystal structure of Siderocalin (NGAL, Lipocalin 2) Y106F complexed with Ferric Enterobactin | PDB:3CBC | ||||
| Method | X-ray diffraction | Resolution | 2.17 Å | Mutation | Yes | [4] |
| PDB Sequence |
STSDLIPAPP
12 LSKVPLQQNF22 QDNQFQGKWY32 VVGLAGNAIL42 REDKDPQKMY52 ATIYELKEDK 62 SYNVTSVLFR72 KKKCDYWIRT82 FVPGSQPGEF92 TLGNIKSYPG102 LTSFLVRVVS 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 .DBS or .DBS2 or .DBS3 or :3DBS;style chemicals stick;color identity;select .A:36 or .A:40 or .A:41 or .A:52 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N,N'-{[(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)imino]diethane-2,1-diyl}bis(1-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxamide) | Ligand Info | |||||
| Structure Description | Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with Fe-TrenCam-hopo2 | PDB:3HWG | ||||
| Method | X-ray diffraction | Resolution | 2.19 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 .QED or .QED2 or .QED3 or :3QED;style chemicals stick;color identity;select .A:40 or .A:41 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:123 or .A:125 or .A:127 or .A:132 or .A:133 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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| Ligand Name: O-[(2s)-2-Amino-3-Hydroxypropanoyl]-N-(2,3-Dihydroxybenzoyl)-L-Serine | Ligand Info | |||||
| Structure Description | The mutant structure of human Siderocalin W79A, R81A, Y106F bound to Enterobactin | PDB:3T1D | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [6] |
| PDB Sequence |
STSDLIPAPP
12 LSKVPLQQNF22 QDNQFQGKWY32 VVGLAGNAIL42 REDKDPQKMY52 ATIYELKEDK 62 SYNVTSVLFR72 KKKCDYAIAT82 FVPGSQPGEF92 TLGNIKSYPG102 LTSFLVRVVS 112 TNYNQHAMVF122 FKKVSQNREY132 FKITLYGRTK142 ELTSELKENF152 IRFSKSLGLP 162 ENHIVFPVPI172 DQCID
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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 .TD1 or .TD12 or .TD13 or :3TD1;style chemicals stick;color identity;select .A:36 or .A:39 or .A:40 or .A:41 or .A:49 or .A:52 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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| Ligand Name: Bz(2,3-diOH)-D-Ser-(1).Bz(2,3-diOH)-Ser(1)-OH | Ligand Info | |||||
| Structure Description | Crystal structure of Siderocalin (NGAL, Lipocalin 2) K134A mutant complexed with Ferric Enterobactin | PDB:3I0A | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [7] |
| PDB Sequence |
SDLIPAPPLS
14 KVPLQQNFQD24 NQFQGKWYVV34 GLAGNAILRE44 DKDPQKMYAT54 IYELKEDKSY 64 NVTSVLFRKK74 KCDYWIRTFV84 PGSQPGEFTL94 GNIKSYPGLT104 SYLVRVVSTN 114 YNQHAMVFFK124 KVSQNREYFA134 ITLYGRTKEL144 TSELKENFIR154 FSKSLGLPEN 164 HIVFPVPIDQ174 CIDG
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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 .2DS or .2DS2 or .2DS3 or :32DS;style chemicals stick;color identity;select .A:52 or .A:68 or .A:70 or .A:72 or .A:79 or .A:81 or .A:94 or .A:100 or .A:103 or .A:106 or .A:125 or .A:127; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: O-[(2R)-2-amino-3-(D-seryloxy)propanoyl]-N-[(2,3-dihydroxyphenyl)carbonyl]-L-serine | Ligand Info | |||||
| Structure Description | Crystal structure of Siderocalin (NGAL, Lipocalin 2) K134A mutant complexed with Ferric Enterobactin | PDB:3I0A | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | Yes | [7] |
| PDB Sequence |
SDLIPAPPLS
14 KVPLQQNFQD24 NQFQGKWYVV34 GLAGNAILRE44 DKDPQKMYAT54 IYELKEDKSY 64 NVTSVLFRKK74 KCDYWIRTFV84 PGSQPGEFTL94 GNIKSYPGLT104 SYLVRVVSTN 114 YNQHAMVFFK124 KVSQNREYFA134 ITLYGRTKEL144 TSELKENFIR154 FSKSLGLPEN 164 HIVFPVPIDQ174 CIDG
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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 .3ET or .3ET2 or .3ET3 or :33ET;style chemicals stick;color identity;select .A:36 or .A:40 or .A:41 or .A:49 or .A:52 or .A:70 or .A:72 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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| Ligand Name: methyl N~6~-acetyl-N~2~-[(2,3-dihydroxyphenyl)carbonyl]-N~6~-hydroxy-D-lysyl-N~6~-acetyl-N~6~-hydroxy-L-lysinate | Ligand Info | |||||
| Structure Description | Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with Fe-BisHaCam | PDB:3HWE | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | Yes | [8] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RKS or .RKS2 or .RKS3 or :3RKS;style chemicals stick;color identity;select .A:36 or .A:40 or .A:41 or .A:49 or .A:52 or .A:68 or .A:70 or .A:71 or .A:72 or .A:77 or .A:79 or .A:81 or .A:94 or .A:100 or .A:103 or .A:106 or .A:123 or .A:124 or .A:125 or .A:132 or .A:133 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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LEU36
3.522
ALA40
3.563
ILE41
3.065
GLN49
3.569
TYR52
3.874
SER68
4.092
LEU70
4.030
PHE71
4.864
ARG72
2.953
ASP77
4.023
TRP79
3.365
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| Ligand Name: 1,7,8,9,10,10-Hexachloro-4-carboxypentyl-4-aza-tricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione | Ligand Info | |||||
| Structure Description | Engineered lipocalin C3A5 in complex with a transition state analog | PDB:6Z2C | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [9] |
| PDB Sequence |
STSDLIPAPP
12 LSKVPLQQNF22 QDNQFHGKWY32 VVGMAGNGDL42 REDKDPYKMR52 ATIYELKEDK 62 SYNVTWVWFL72 PKKCKYFINT82 FVPGSQPGEF92 TLGLIKSYPG102 QTSLLVRVVS 112 TNYNQHAMVF122 FKTVIQNRER132 FYITLYGRTK142 ELTSELKENF152 IRFSKSLGLP 162 ENHIVFPVPI172 DQCIDGSA
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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 .Q5E or .Q5E2 or .Q5E3 or :3Q5E;style chemicals stick;color identity;select .A:36 or .A:48 or .A:51 or .A:68 or .A:70 or .A:79 or .A:81 or .A:100 or .A:102 or .A:106 or .A:123 or .A:134 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| 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 | |||||
| Structure Description | Engineered human lipocalin 2 (CL31) in complex with Y-DTPA | PDB:4IAX | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [10] |
| PDB Sequence |
DLIPAPPLSK
15 VPLQQNFQDN25 QFHGKWYQVG35 RAGNAAPPMD45 PELLLLTAQT55 YELKEDKSYD 65 VTAVRFRKKM75 CEYLTMTFVP85 SPQPGEFTLG95 NIKNYPGLTS105 YFVRVVSTNY 115 NQHAMVFFKK125 VQQNREYFSI135 SLLGRTKELA145 SELKENFIRF155 SKSLGLPENH 165 IVFPVPIDQC175 ID
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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 .LIZ or .LIZ2 or .LIZ3 or :3LIZ;style chemicals stick;color identity;select .A:33 or .A:36 or .A:52 or .A:53 or .A:54 or .A:66 or .A:67 or .A:68 or .A:69 or .A:70 or .A:72 or .A:77 or .A:78 or .A:79 or .A:80 or .A:81 or .A:83 or .A:106 or .A:123 or .A:125 or .A:134 or .A:136 or .A:138; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-Nitrophenol | Ligand Info | |||||
| Structure Description | A tetrahedral boronic acid diester formed by a non-natural amino acid in the ligand pocket of an engineered lipocalin | PDB:6QMU | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [11] |
| PDB Sequence |
SDLIPAPPLS
14 KVPLQQNFQD24 NQFHGKWYVV34 GAGNAILRED45 KDPQKMFATI55 YELKEDKSYN 65 VTSVLFRKKK75 CDYWIRTFVP85 GSQPGEFTLG95 NIKSYPGLTS105 YLVRVVSTNY 115 NQHAMVFFKW125 VSQNREYFNI135 TLYGRTKELT145 SELKENFIRF155 SKSLGLPENH 165 IVFPVPIDQC175 IDGSAWSHPQ185 FEK
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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 .ZCQ or .ZCQ2 or .ZCQ3 or :3ZCQ;style chemicals stick;color identity;select .A:52 or .A:54 or .A:68 or .A:70 or .A:79 or .A:81 or .A:134 or .A:136; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Borono-L-phenylalanine | Ligand Info | |||||
| Structure Description | A tetrahedral boronic acid diester formed by a non-natural amino acid in the ligand pocket of an engineered lipocalin | PDB:6QMU | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [11] |
| PDB Sequence |
SDLIPAPPLS
14 KVPLQQNFQD24 NQFHGKWYVV34 GAGNAILRED45 KDPQKMFATI55 YELKEDKSYN 65 VTSVLFRKKK75 CDYWIRTFVP85 GSQPGEFTLG95 NIKSYPGLTS105 YLVRVVSTNY 115 NQHAMVFFKW125 VSQNREYFNI135 TLYGRTKELT145 SELKENFIRF155 SKSLGLPENH 165 IVFPVPIDQC175 IDGSAWSHPQ185 FEK
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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 .7N8 or .7N82 or .7N83 or :37N8;style chemicals stick;color identity;select .A:33 or .A:34 or .A:35 or .A:37 or .A:38 or .A:41 or .A:52 or .A:125 or .A:134 or .A:135 or .A:136 or .A:137 or .A:152 or .A:165 or .A:166 or .A:167 or .A:169; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-Phenylurea | Ligand Info | |||||
| Structure Description | Crystal structure of Neutrophil gelatinase-associated lipocalin NGAL (C87S mutant) in complex with fragment 1026, phenylurea | PDB:3TZS | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | Yes | [12] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .PHU or .PHU2 or .PHU3 or :3PHU;style chemicals stick;color identity;select .A:21 or .A:23 or .A:26 or .A:40 or .A:41 or .A:106 or .A:114 or .A:115 or .A:116 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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| 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 | |||||
| Structure Description | Siderocalin-mediated recognition and cellular uptake of actinides | PDB:4ZHH | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | Yes | [13] |
| 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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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:94 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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| 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 | |||||
| Structure Description | Siderocalin-mediated recognition and cellular uptake of actinides | PDB:4ZHC | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | Yes | [13] |
| 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 .TC2 or .TC22 or .TC23 or :3TC2;style chemicals stick;color identity;select .A:36 or .A:39 or .A:40 or .A:41 or .A:49 or .A:52 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Methyl N-(2,3-Dihydroxybenzoyl)-O-Formyl-L-Serinate | Ligand Info | |||||
| Structure Description | Siderocalin-mediated recognition and cellular uptake of actinides | PDB:4ZHD | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [13] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .4OZ or .4OZ2 or .4OZ3 or :34OZ;style chemicals stick;color identity;select .A:36 or .A:39 or .A:40 or .A:41 or .A:52 or .A:106 or .A:123 or .A:124 or .A:125 or .A:132 or .A:133 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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| Ligand Name: N,N',N'',N'''-Tetra(2,3-dihydroxybenzoyl)spermine | Ligand Info | |||||
| Structure Description | Tightening the Recognition of Tetravalent Zr and Th Complexes by the Siderophore-Binding Mammalian Protein Siderocalin for Theranostic Applications | PDB:5KID | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [14] |
| 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 .7K9 or .7K92 or .7K93 or :37K9;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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Enterobactin | Ligand Info | |||||
| Structure Description | Siderocalin-mediated recognition and cellular uptake of actinides | PDB:4ZFX | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [13] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EB4 or .EB42 or .EB43 or :3EB4;style chemicals stick;color identity;select .A:39 or .A:40 or .A:106 or .A:123 or .A:124 or .A:125 or .A:132 or .A:133 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Fluvibactin | Ligand Info | |||||
| Structure Description | The structure of Human Siderocalin bound to the bacterial siderophore fluvibactin | PDB:4K19 | ||||
| Method | X-ray diffraction | Resolution | 2.74 Å | Mutation | Yes | [15] |
| PDB Sequence |
SDLIPAPPLS
14 KVPLQQNFQD24 NQFQGKWYVV34 GLAGNAILRE44 DKDPQKMYAT54 IYELKEDKSY 64 NVTSVLFRKK74 KCDYWIRTFV84 PGSQPGEFTL94 GNIKSYPGLT104 SYLVRVVSTN 114 YNQHAMVFFK124 KVSQNREYFK134 ITLYGRTKEL144 TSELKENFIR154 FSKSLGLPEN 164 HIVFPVPIDQ174 CIDG
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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 .1OD or .1OD2 or .1OD3 or :31OD;style chemicals stick;color identity;select .A:40 or .A:41 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:123 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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| Ligand Name: 2,3-Dihydroxybenzoic acid | Ligand Info | |||||
| Structure Description | Crystal structure of Neutrophil gelatinase-associated lipocalin (C87S mutant) in complex with Europium and the siderophore analog tren(cam)(1,2-hopo)2 | PDB:3TF6 | ||||
| Method | X-ray diffraction | Resolution | 2.35 Å | Mutation | Yes | [16] |
| 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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: (Z)-10-hydroxy-10-[hydroxy-[(5S)-6-[(2S)-4-hydroxy-4-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]butan-2-yl]oxy-5-[[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-6-oxohexyl]amino]dec-8-enoic acid;iron | Ligand Info | |||||
| Structure Description | Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with Carboxymycobactin S | PDB:1X89 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [17] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CM1 or .CM12 or .CM13 or :3CM1;style chemicals stick;color identity;select .A:33 or .A:40 or .A:41 or .A:52 or .A:54 or .A:56 or .A:66 or .A:68 or .A:70 or .A:72 or .A:79 or .A:81 or .A:83 or .A:106 or .A:123 or .A:124 or .A:125 or .A:132 or .A:133 or .A:134 or .A:136 or .A:138; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL33
4.313
ALA40
3.998
ILE41
3.846
TYR52
2.673
THR54
2.913
TYR56
4.689
VAL66
3.820
SER68
3.377
LEU70
3.230
ARG72
2.676
TRP79
3.571
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| Ligand Name: 2,3-Dihydroxybenzamide | Ligand Info | |||||
| Structure Description | Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with TRENCAM-3,2-HOPO, a cepabactin analogue | PDB:1X71 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [17] |
| PDB Sequence |
STSDLIPAPP
12 LSKVPLQQNF22 QDNQFQGKWY32 VVGLAGNAIL42 REDKDPQKMY52 ATIYELKEDK 62 SYNVTSVLFR72 KKKCDYWIRT82 FVPGSQPGEF92 TLGNIKSYPG102 LTSYLVRVVS 112 TNYNQHAMVF122 FKKVSQNREY132 FKITLYGRTK142 ELTSELKENF152 IRFSKSLGLP 162 ENHIVFPVPI172 DQCID
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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 .DB1 or .DB12 or .DB13 or :3DB1;style chemicals stick;color identity;select .A:39 or .A:40 or .A:52 or .A:54 or .A:68 or .A:70 or .A:81 or .A:106 or .A:123 or .A:124 or .A:125 or .A:132 or .A:133 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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| Ligand Name: (Z)-10-hydroxy-10-[hydroxy-[(5S)-6-[3-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-3-oxopropoxy]-5-[[(4S)-2-(2-hydroxyphenyl)-1,3-oxazolidine-4-carbonyl]amino]-6-oxohexyl]amino]dec-8-enoic acid;iron | Ligand Info | |||||
| Structure Description | Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with Carboxymycobactin T | PDB:1X8U | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [17] |
| PDB Sequence |
STSDLIPAPP
12 LSKVPLQQNF22 QDNQFQGKWY32 VVGLAGNAIL42 REDKDPQKMY52 ATIYELKEDK 62 SYNVTSVLFR72 KKKCDYWIRT82 FVPGSQPGEF92 TLGNIKSYPG102 LTSYLVRVVS 112 TNYNQHAMVF122 FKKVSQNREY132 FKITLYGRTK142 ELTSELKENF152 IRFSKSLGLP 162 ENHIVFPVPI172 DQCID
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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 .CM2 or .CM22 or .CM23 or :3CM2;style chemicals stick;color identity;select .A:33 or .A:40 or .A:41 or .A:52 or .A:54 or .A:56 or .A:66 or .A:68 or .A:70 or .A:79 or .A:81 or .A:83 or .A:106 or .A:123 or .A:124 or .A:125 or .A:132 or .A:133 or .A:134 or .A:136 or .A:138; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL33
4.230
ALA40
4.143
ILE41
3.892
TYR52
2.741
THR54
2.837
TYR56
4.460
VAL66
3.829
SER68
3.673
LEU70
3.645
TRP79
3.652
ARG81
3.104
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| Ligand Name: (9z)-11-{hydroxy[(5s)-6-{[(1s)-3-{[(3s)-1-Hydroxy-2-Oxoazepan-3-Yl]amino}-1-Methyl-3-Oxopropyl]oxy}-5-({[(4s)-2-(2-Hydroxyphenyl)-4,5-Dihydro-1,3-Oxazol-4-Yl]carbonyl}amino)-6-Oxohexyl]amino}-11-Oxoundec-9-Enoic Acid | Ligand Info | |||||
| Structure Description | Siderocalin Recognitin of Carboxymycobactins: Interference by the immune system in intracellular iron acquisition by Mycobacteria tuberculosis | PDB:3PED | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [18] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ZYF or .ZYF2 or .ZYF3 or :3ZYF;style chemicals stick;color identity;select .A:33 or .A:40 or .A:41 or .A:52 or .A:54 or .A:56 or .A:66 or .A:68 or .A:70 or .A:79 or .A:81 or .A:83 or .A:106 or .A:123 or .A:124 or .A:125 or .A:132 or .A:133 or .A:134 or .A:136 or .A:138; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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VAL33
4.262
ALA40
4.112
ILE41
3.749
TYR52
2.528
THR54
2.888
TYR56
4.430
VAL66
3.686
SER68
3.571
LEU70
3.015
TRP79
3.689
ARG81
3.520
|
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| Ligand Name: 4-Methylcatechol | Ligand Info | |||||
| Structure Description | Crystal structure of Siderocalin (NGAL, Lipocalin 2) complexed with Ferric 4-methyl-catechol | PDB:3FW5 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [2] |
| 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 .MCT or .MCT2 or .MCT3 or :3MCT;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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| Ligand Name: Petrobactin | Ligand Info | |||||
| Structure Description | Petrobactin-binding engineered lipocalin in complex with gallium-petrobactin | PDB:6GR0 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [19] |
| PDB Sequence |
DLIPAPPLSK
15 VPLQQNFQDN25 QFHGKWYVVG35 FAENIQQRED45 KDPPKMIATI55 YELKEDKSYN 65 VTNVASNWEK75 CTYRIKTFVP85 GSQPGEFTLG95 EIKSRPGMTS105 YLVRVVSTNY 115 NQHAMVFFKT125 VVQNREKFWI135 TLYGRTKELT145 SELKENFIRF155 SKSLGLPENH 165 IVFPVPIDQC175 IDG
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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 .F8W or .F8W2 or .F8W3 or :3F8W;style chemicals stick;color identity;select .A:33 or .A:36 or .A:38 or .A:52 or .A:54 or .A:68 or .A:79 or .A:80 or .A:81 or .A:94 or .A:99 or .A:100 or .A:103 or .A:106 or .A:123 or .A:125 or .A:132 or .A:134 or .A:136; 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 | An engineered lipocalin that tightly complexes the plant poison colchicine for use as antidote and in bioanalytical applications. Biol Chem. 2019 Feb 25;400(3):351-366. | ||||
| REF 2 | Iron traffics in circulation bound to a siderocalin (Ngal)-catechol complex. Nat Chem Biol. 2010 Aug;6(8):602-9. | ||||
| REF 3 | Ligand preference inferred from the structure of neutrophil gelatinase associated lipocalin. Biochemistry. 2000 Feb 29;39(8):1935-41. | ||||
| REF 4 | 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 5 | Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands | ||||
| REF 6 | Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands | ||||
| REF 7 | Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands | ||||
| REF 8 | Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands | ||||
| REF 9 | Structure of an engineered lipocalin that catalyzes a Diels-Alder reaction | ||||
| REF 10 | 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 11 | A Tetrahedral Boronic Acid Diester Formed by an Unnatural Amino Acid in the Ligand Pocket of an Engineered Lipocalin. Chembiochem. 2020 Feb 17;21(4):469-472. | ||||
| REF 12 | Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands | ||||
| REF 13 | Siderocalin-mediated recognition, sensitization, and cellular uptake of actinides. Proc Natl Acad Sci U S A. 2015 Aug 18;112(33):10342-7. | ||||
| REF 14 | Engineered Recognition of Tetravalent Zirconium and Thorium by Chelator-Protein Systems: Toward Flexible Radiotherapy and Imaging Platforms. Inorg Chem. 2016 Nov 21;55(22):11930-11936. | ||||
| REF 15 | Siderocalin outwits the coordination chemistry of vibriobactin, a siderophore of Vibrio cholerae. ACS Chem Biol. 2013 Sep 20;8(9):1882-7. | ||||
| REF 16 | Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands | ||||
| REF 17 | Siderocalin (Lcn 2) also binds carboxymycobactins, potentially defending against mycobacterial infections through iron sequestration. Structure. 2005 Jan;13(1):29-41. | ||||
| REF 18 | Siderocalin Recognitin of Carboxymycobactins: Interference by the immune system in intracellular iron acquisition by Mycobacteria tuberculosis | ||||
| REF 19 | Reprogramming Human Siderocalin To Neutralize Petrobactin, the Essential Iron Scavenger of Anthrax Bacillus. Angew Chem Int Ed Engl. 2018 Oct 26;57(44):14619-14623. | ||||
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