Structure of PDB 4dcb Chain A Binding Site BS02

Receptor Information
>4dcb Chain A (length=277) Species: 632 (Yersinia pestis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIPNISPDSFTVAASTGMLSGKSHEMLYDAETGRKISQLDWKIKNVAILK
GDISWDPYSFLTLNARGWTSLASGSGNMDNYDWMNENQSEWTDHSSHPAT
NVNHANEYDLNVKGWLLQDENYKAGITAGYQETRFSWTATGGSYSYNNGA
YTGNFPKGVRVIGYNQRFSMPYIGLAGQYRINDFELNALFKFSDWVRAHD
NDEHYMRDLTFREKTSGSRYYGTVINAGYYVTPNAKVFAEFTYSKYDEGK
GGTQTIDAAGISNKNYTVTAGLQYRFG
Ligand information
Ligand IDC8E
InChIInChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3
InChIKeyFEOZZFHAVXYAMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(CCCCCCCC)CCOCCOCCOCCO
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCOCCOCCOCCOCCO
FormulaC16 H34 O5
Name(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
ChEMBL
DrugBankDB04233
ZINCZINC000014881140
PDB chain4dcb Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dcb Structural basis for activation of an integral membrane protease by lipopolysaccharide.
Resolution2.033 Å
Binding residue
(original residue number in PDB)		L67 N68 V116 Y134
Binding residue
(residue number reindexed from 1)		L63 N64 V112 Y130
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N84 D86 S99 D206 H208
Catalytic site (residue number reindexed from 1) N80 D82 S95 D202 H204
Enzyme Commision number 3.4.23.48: plasminogen activator Pla.
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0009279 cell outer membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4dcb, PDBe:4dcb, PDBj:4dcb
PDBsum4dcb
PubMed22645135
UniProtP17811|PLA_YERPE Plasminogen activator (Gene Name=pla)

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