Structure of PDB 4zhf Chain A Binding Site BS01

Receptor Information
>4zhf Chain A (length=177) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSTSDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKM
YATIYELKEDKSYNVTSVLFRKKKCDYWIRTFVPGSQPGEFTLGNIKSYP
GLTSYLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKEN
FIRFSKSLGLPENHIVFPVPIDQCIDG
Ligand information
Ligand ID4OL
InChIInChI=1S/C34H38N8O12/c43-27-13-3-9-23(39(27)51)31(47)35-17-7-21-37(33(49)25-11-5-15-29(45)41(25)53)19-1-2-20-38(34(50)26-12-6-16-30(46)42(26)54)22-8-18-36-32(48)24-10-4-14-28(44)40(24)52/h3-6,9-16,51-54H,1-2,7-8,17-22H2,(H,35,47)(H,36,48)
InChIKeyKUWKQASGHNTJAT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(=O)(C=1N(C(C=CC=1)=O)O)NCCCN(C(C2=CC=CC(=O)N2O)=O)CCCCN(C(=O)C=3N(C(C=CC=3)=O)O)CCCNC(=O)C4=CC=CC(N4O)=O
CACTVS 3.385ON1C(=O)C=CC=C1C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O
OpenEye OEToolkits 1.9.2C1=CC(=O)N(C(=C1)C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O)O
FormulaC34 H38 N8 O12
NameN,N'-butane-1,4-diylbis[1-hydroxy-N-(3-{[(1-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)carbonyl]amino}propyl)-6-oxo-1,6-dihydropyridine-2-carboxamide]
ChEMBLCHEMBL264485
DrugBank
ZINCZINC000095607940
PDB chain4zhf 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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PDB4zhf Siderocalin-mediated recognition, sensitization, and cellular uptake of actinides.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		Y52 S68 W79 Y100 Y106 K125 Y132 K134
Binding residue
(residue number reindexed from 1)		Y51 S67 W78 Y99 Y105 K124 Y131 K133
Annotation score1
Binding affinityMOAD: Kd=22nM
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:4zhf, PDBe:4zhf, PDBj:4zhf
PDBsum4zhf
PubMed26240330
UniProtP80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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