Structure of PDB 6gr0 Chain A Binding Site BS01

Receptor Information
>6gr0 Chain A (length=173) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLIPAPPLSKVPLQQNFQDNQFHGKWYVVGFAENIQQREDKDPPKMIATI
YELKEDKSYNVTNVASNWEKCTYRIKTFVPGSQPGEFTLGEIKSRPGMTS
YLVRVVSTNYNQHAMVFFKTVVQNREKFWITLYGRTKELTSELKENFIRF
SKSLGLPENHIVFPVPIDQCIDG
Ligand information
Ligand IDF8W
InChIInChI=1S/C34H50N6O11/c41-25-9-7-23(19-27(25)43)31(47)39-17-5-13-35-11-1-3-15-37-29(45)21-34(51,33(49)50)22-30(46)38-16-4-2-12-36-14-6-18-40-32(48)24-8-10-26(42)28(44)20-24/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)
InChIKeyGKIMOVAPSAVJHZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1C(=O)NCCCNCCCCNC(=O)CC(CC(=O)NCCCCNCCCNC(=O)c2ccc(c(c2)O)O)(C(=O)O)O)O)O
CACTVS 3.385OC(=O)C(O)(CC(=O)NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)CC(=O)NCCCCNCCCNC(=O)c2ccc(O)c(O)c2
FormulaC34 H50 N6 O11
Name
ChEMBL
DrugBank
ZINCZINC000085772570
PDB chain6gr0 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gr0 Reprogramming Human Siderocalin To Neutralize Petrobactin, the Essential Iron Scavenger of Anthrax Bacillus.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F36 I52 N68 R79 I80 K81 R100 Y106 K132 W134
Binding residue
(residue number reindexed from 1)		F31 I47 N63 R74 I75 K76 R95 Y101 K127 W129
Annotation score1
Binding affinityMOAD: Kd=88pM
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:6gr0, PDBe:6gr0, PDBj:6gr0
PDBsum6gr0
PubMed30063283
UniProtP80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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