Structure of PDB 1x89 Chain B Binding Site BS01

Receptor Information
>1x89 Chain B (length=171) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREPQKMYATIY
ELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGLTSY
LVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIRFS
KSLGLPENHIVFPVPIDQCID
Ligand information
Ligand IDCM1
InChIInChI=1S/C36H52N5O12.Fe/c1-24(22-30(43)37-26-15-10-13-21-41(51)35(26)48)53-36(49)27(38-33(47)28-23-52-34(39-28)25-14-8-9-17-29(25)42)16-11-12-20-40(50)31(44)18-6-4-2-3-5-7-19-32(45)46;/h6,8-9,14,17-18,24,26-28,30-31,37,42-43H,2-5,7,10-13,15-16,19-23H2,1H3,(H,38,47)(H,45,46);/q-3;+4/p-1/b18-6-;/t24-,26-,27-,28-,30?,31-;/m0./s1
InChIKeyFHVPNAZTTVYYAS-CKKHRVIESA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CC(NC2CCCCN(C2=O)O[Fe]34Oc5ccccc5C6=NC(CO6)C(=O)NC(CCCCN(O3)C(O4)C=CCCCCCCC(=O)O)C(=O)O1)O
OpenEye OEToolkits 1.5.0C[C@H]1CC(N[C@H]2CCCCN(C2=O)O[Fe@@]34Oc5ccccc5C6=N[C@@H](CO6)C(=O)N[C@@H](CCCCN(O3)C(O4)\C=C/CCCCCCC(=O)O)C(=O)O1)O
CACTVS 3.341C[C@H]1C[C@H](O)N[C@H]2CCCCN(O[Fe@]34O[C@@H](\C=C/CCCCCCC(O)=O)N(CCCC[C@H](NC(=O)[C@@H]5COC(=N5)c6ccccc6O3)C(=O)O1)O4)C2=O
ACDLabs 10.04O=C3N4O[Fe]65Oc1ccccc1C=2OCC(N=2)C(=O)NC(C(=O)OC(C)CC(O)NC3CCCC4)CCCCN(O5)C(O6)\C=C/CCCCCCC(=O)O
CACTVS 3.341C[CH]1C[CH](O)N[CH]2CCCCN(O[Fe]34O[CH](C=CCCCCCCC(O)=O)N(CCCC[CH](NC(=O)[CH]5COC(=N5)c6ccccc6O3)C(=O)O1)O4)C2=O
FormulaC36 H51 Fe N5 O12
NameCARBOXYMYCOBACTIN S
ChEMBL
DrugBank
ZINC
PDB chain1x89 Chain B Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1x89 Siderocalin (Lcn 2) Also Binds Carboxymycobactins, Potentially Defending against Mycobacterial Infections through Iron Sequestration
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y52 T54 L70 W79 R81 K125 Y132 F133 K134 Y138
Binding residue
(residue number reindexed from 1)		Y46 T48 L64 W73 R75 K119 Y126 F127 K128 Y132
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0036094 small molecule binding
GO:0042802 identical protein binding
GO:0140315 iron ion sequestering activity
GO:1903981 enterobactin binding
Biological Process
GO:0006826 iron ion transport
GO:0006915 apoptotic process
GO:0015891 siderophore transport
GO:0042742 defense response to bacterium
GO:0045087 innate immune response
GO:0120162 positive regulation of cold-induced thermogenesis
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0031410 cytoplasmic vesicle
GO:0035580 specific granule lumen
GO:0060205 cytoplasmic vesicle lumen
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1x89, PDBe:1x89, PDBj:1x89
PDBsum1x89
PubMed15642259
UniProtP80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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