Structure of PDB 4iaw Chain A Binding Site BS01

Receptor Information
>4iaw Chain A (length=180) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDSTSDLIPAPPLSKVPLQQNFQDNQFHGKWYQVGRAGNAAPREDKDLLK
MTAQTYELKEDKSYNVTAVRFRKKMCEYLTMTFVPGSQPGEFTLGNIKSY
PGLTSYLVRVVSTNYNQHAMVFFKKVQQNREYFSISLLGRTKELASELKE
NFIRFSKSLGLPENHIVFPVPIDQCIDGSA
Ligand information
Ligand IDLIZ
InChIInChI=1S/C30H45N5O13S/c36-16-30(17-37,18-38)32-29(49)31-20-7-5-19(6-8-20)9-21(33(11-24(39)40)12-25(41)42)10-34(13-26(43)44)22-3-1-2-4-23(22)35(14-27(45)46)15-28(47)48/h5-8,21-23,36-38H,1-4,9-18H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H2,31,32,49)/t21-,22+,23+/m1/s1
InChIKeyZDJITWBUQUCYMP-VJBWXMMDSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04S=C(NC(CO)(CO)CO)Nc1ccc(cc1)CC(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)C2CCCCC2N(CC(=O)O)CC(=O)O
CACTVS 3.341OCC(CO)(CO)NC(=S)Nc1ccc(C[CH](CN(CC(O)=O)[CH]2CCCC[CH]2N(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1
CACTVS 3.341OCC(CO)(CO)NC(=S)Nc1ccc(C[C@H](CN(CC(O)=O)[C@H]2CCCC[C@@H]2N(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(CN(CC(=O)O)C2CCCCC2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NC(CO)(CO)CO
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@H](C[N@](CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NC(CO)(CO)CO
FormulaC30 H45 N5 O13 S
NameN-{(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl}-N-{(2R)-2-[bis(carboxymethyl)amino]-3-[4-({[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]carbamothioyl}amino)phenyl]propyl}glycine
ChEMBL
DrugBank
ZINCZINC000058649372
PDB chain4iaw Chain A Residue 201 [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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PDB4iaw Structure-guided engineering of Anticalins with improved binding behavior and biochemical characteristics for application in radio-immuno imaging and/or therapy
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Q33 R36 T52 Q54 V66 A68 R70 L79 Y106 F123 S136
Binding residue
(residue number reindexed from 1)		Q33 R36 T52 Q54 V66 A68 R70 L79 Y106 F123 S136
Annotation score1
Binding affinityMOAD: Kd=0.234nM
PDBbind-CN: -logKd/Ki=9.63,Kd=0.234nM
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:4iaw, PDBe:4iaw, PDBj:4iaw
PDBsum4iaw
PubMed23542582
UniProtP80188|NGAL_HUMAN Neutrophil gelatinase-associated lipocalin (Gene Name=LCN2)

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