Structure of PDB 4zhc Chain C Binding Site BS01

Receptor Information
>4zhc Chain C (length=174) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYA
TIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPGL
TSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFI
RFSKSLGLPENHIVFPVPIDQCID
Ligand information
Ligand IDTC2
InChIInChI=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)
InChIKeySHTLBAYLLAIJDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352ON1C(=O)C=CC=C1C(=O)NCCN(CCNC(=O)c2cccc(O)c2O)CCNC(=O)c3cccc(O)c3O
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)O)O)C(=O)NCCN(CCNC(=O)c2cccc(c2O)O)CCNC(=O)C3=CC=CC(=O)N3O
ACDLabs 11.02O=C3C=CC=C(C(=O)NCCN(CCNC(=O)c1cccc(O)c1O)CCNC(=O)c2cccc(O)c2O)N3O
FormulaC26 H29 N5 O9
NameN-{2-[bis(2-{[(2,3-dihydroxyphenyl)carbonyl]amino}ethyl)amino]ethyl}-1-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxamide;
Tren bis-2,3-catecholamido mono-N-hydroxypyridin-2-one-6-amide
ChEMBL
DrugBank
ZINCZINC000058661243
PDB chain4zhc Chain C Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zhc Siderocalin-mediated recognition, sensitization, and cellular uptake of actinides.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		Y106 F123 K125 Y132 K134
Binding residue
(residue number reindexed from 1)		Y103 F120 K122 Y129 K131
Annotation score1
Binding affinityMOAD: Kd=13nM
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:4zhc, PDBe:4zhc, PDBj:4zhc
PDBsum4zhc
PubMed26240330
UniProtP80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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