Structure of PDB 3k3l Chain C Binding Site BS01

Receptor Information
>3k3l Chain C (length=175) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMY
ATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYPG
LTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENF
IRFSKSLGLPENHIVFPVPIDQCID
Ligand information
Ligand IDMCK
InChIInChI=1S/C23H25N3O13/c24-12(7-27)22(36)38-9-14(26-20(33)11-4-2-6-16(29)18(11)31)23(37)39-8-13(21(34)35)25-19(32)10-3-1-5-15(28)17(10)30/h1-6,12-14,27-31H,7-9,24H2,(H,25,32)(H,26,33)(H,34,35)/t12-,13-,14-/m0/s1
InChIKeyAVZOYWMPRGKOPV-IHRRRGAJSA-N
SMILES
SoftwareSMILES
CACTVS 3.352N[CH](CO)C(=O)OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH](NC(=O)c2cccc(O)c2O)C(O)=O
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)O)O)C(=O)NC(COC(=O)C(CO)N)C(=O)OCC(C(=O)O)NC(=O)c2cccc(c2O)O
OpenEye OEToolkits 1.7.0c1cc(c(c(c1)O)O)C(=O)N[C@@H](COC(=O)[C@H](CO)N)C(=O)OC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O
ACDLabs 11.02O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(NC(=O)c2cccc(O)c2O)COC(=O)C(N)CO
CACTVS 3.352N[C@@H](CO)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(O)=O
FormulaC23 H25 N3 O13
NameN-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-(L-seryloxy)propanoyl]-L-serine
ChEMBL
DrugBank
ZINCZINC000058638940
PDB chain3k3l Chain C Residue 179 [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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PDB3k3l Parsing the functional specificity of Siderocalin / Lipocalin 2 / NGAL for siderophores and related small-molecule ligands
Resolution2.62 Å
Binding residue
(original residue number in PDB)		A40 I41 L70 W79 Y106 F123 K125 Y132 F133 K134
Binding residue
(residue number reindexed from 1)		A38 I39 L68 W77 Y104 F121 K123 Y130 F131 K132
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3k3l, PDBe:3k3l, PDBj:3k3l
PDBsum3k3l
PubMed
UniProtP80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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