Structure of PDB 4zhd Chain A Binding Site BS01

Receptor Information
>4zhd Chain A (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 ID4OZ
InChIInChI=1S/C12H13NO7/c1-19-12(18)8(5-20-6-14)13-11(17)7-3-2-4-9(15)10(7)16/h2-4,6,8,15-16H,5H2,1H3,(H,13,17)/t8-/m0/s1
InChIKeySHACLOMOOCNGDP-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)[CH](COC=O)NC(=O)c1cccc(O)c1O
OpenEye OEToolkits 1.9.2COC(=O)[C@H](COC=O)NC(=O)c1cccc(c1O)O
CACTVS 3.385COC(=O)[C@H](COC=O)NC(=O)c1cccc(O)c1O
ACDLabs 12.01COC(C(COC=O)NC(c1c(c(ccc1)O)O)=O)=O
OpenEye OEToolkits 1.9.2COC(=O)C(COC=O)NC(=O)c1cccc(c1O)O
FormulaC12 H13 N O7
Namemethyl N-(2,3-dihydroxybenzoyl)-O-formyl-L-serinate
ChEMBL
DrugBank
ZINCZINC000263621039
PDB chain4zhd Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zhd Siderocalin-mediated recognition, sensitization, and cellular uptake of actinides.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y106 F123 K125 K134
Binding residue
(residue number reindexed from 1)		Y103 F120 K122 K131
Annotation score1
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
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Cellular Component
External links
PDB RCSB:4zhd, PDBe:4zhd, PDBj:4zhd
PDBsum4zhd
PubMed26240330
UniProtP80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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