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Receptor Information

>3t1d Chain B (length=174) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SDLIPAPPLSKVPLQQNFQDNQFQGKWYVVGLAGNAILREDKDPQKMYAT
IYELKEDKSYNVTSVLFRKKKCDYAIATFVPGSQPGEFTLGNIKSYPGLT
SFLVRVVSTNYNQHAMVFFKKVSQNREYFKITLYGRTKELTSELKENFIR
FSKSLGLPENHIVFPVPIDQCIDG

Ligand ID

DBS

InChI

InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1

InChIKey

VDTYHTVHFIIEIL-LURJTMIESA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(c(c(c1)O)O)C(=O)NC(CO)C(=O)O
OpenEye OEToolkits 1.5.0	c1cc(c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)O
CACTVS 3.341	OC[CH](NC(=O)c1cccc(O)c1O)C(O)=O
ACDLabs 10.04	O=C(O)C(NC(=O)c1cccc(O)c1O)CO
CACTVS 3.341	OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O

Formula

C10 H11 N O6

Name

2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYDROXY-PROPIONIC ACID;
2,3,-DIHYDROXYBENZOYLSERINE

PDB chain

3t1d Chain B Residue 181 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3t1d Parsing the functional specificity of Siderocalin/Lipocalin 2/NGAL for siderophores and related small-molecule ligands.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	I41 F106 F123 K125 Y132 F133 K134
Binding residue (residue number reindexed from 1)	I37 F102 F119 K121 Y128 F129 K130
Annotation score	1

Enzyme Commision number

	Molecular Function
GO:0036094	small molecule binding

PDB	RCSB:3t1d, PDBe:3t1d, PDBj:3t1d
PDBsum	3t1d
PubMed	32647813
UniProt	P80188\|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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Structure of PDB 3t1d Chain B Binding Site BS01