Structure of PDB 6gr0 Chain C Binding Site BS01

Receptor Information
>6gr0 Chain C (length=166) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPAPPLSKVPLQQNFQDNQFHGKWYVVGFAENIQDPPKMIATIYELKEDK
SYNVTNVASNWEKCTYRIKTFVPGSQPGEFTLGEIKSRPGMTSYLVRVVS
TNYNQHAMVFFKTVVQNREKFWITLYGRTKELTSELKENFIRFSKSLGLP
ENHIVFPVPIDQCIDG
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 B Residue 204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6gr0 Reprogramming Human Siderocalin To Neutralize Petrobactin, the Essential Iron Scavenger of Anthrax Bacillus.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V170 P171
Binding residue
(residue number reindexed from 1)		V158 P159
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

View graph for
Molecular Function
View graph for
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)

[Back to BioLiP]