Structure of PDB 1au8 Chain A Binding Site BS01

Receptor Information
>1au8 Chain A (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIGGRESRPHSRPYMAYLQIQSPAGQSRCGGFLVREDFVLTAAHCWGSNI
NVTLGAHNIQRRENTQQHITARRAIRHPQYNQRTIQNDIMLLQLSRRVRR
NRNVNPVALPRAQEGLRPGTLCTVAGWGRVSMRRGTDTLREVQLRVQRDR
QCLRIFGSYDPRRQICVGDRRERKAAFKGDSGGPLLCNNVAHGIVSYGKS
SGVPPEVFTRVSSFLPWIRTTMRS
Ligand information
Ligand ID0H8
InChIInChI=1S/C19H35N4O8P/c1-12(2)17(21-14(24)8-9-16(25)26)19(28)23-11-5-6-13(23)18(27)22-15(32(29,30)31)7-3-4-10-20/h12-13,15,17H,3-11,20H2,1-2H3,(H,21,24)(H,22,27)(H,25,26)(H2,29,30,31)/t13-,15+,17-/m0/s1
InChIKeyPOVVCGMAFFRCCC-LXZKKBNFSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)[C@H](NC(=O)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)[P](O)(O)=O
ACDLabs 12.01O=C(NC(CCCCN)P(=O)(O)O)C1N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC1
OpenEye OEToolkits 1.7.0CC(C)C(C(=O)N1CCCC1C(=O)NC(CCCCN)P(=O)(O)O)NC(=O)CCC(=O)O
OpenEye OEToolkits 1.7.0CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)P(=O)(O)O)NC(=O)CCC(=O)O
CACTVS 3.370CC(C)[CH](NC(=O)CCC(O)=O)C(=O)N1CCC[CH]1C(=O)N[CH](CCCCN)[P](O)(O)=O
FormulaC19 H35 N4 O8 P
NameN-(3-carboxypropanoyl)-L-valyl-N-[(1R)-5-amino-1-phosphonopentyl]-L-prolinamide
ChEMBL
DrugBank
ZINCZINC000031976560
PDB chain1au8 Chain A Residue 1 [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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PDB1au8 HUMAN CATHEPSIN G
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H57 A190 G193 S195 S214 Y215 G216 K217 E226
Binding residue
(residue number reindexed from 1)		H44 A176 G179 S181 S196 Y197 G198 K199 E206
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H44 D88 K178 G179 D180 S181 G182
Enzyme Commision number 3.4.21.20: cathepsin G.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008201 heparin binding
GO:0008233 peptidase activity
GO:0008236 serine-type peptidase activity
GO:0048018 receptor ligand activity
GO:0089720 caspase binding
Biological Process
GO:0002003 angiotensin maturation
GO:0002548 monocyte chemotaxis
GO:0006468 protein phosphorylation
GO:0006508 proteolysis
GO:0006935 chemotaxis
GO:0006955 immune response
GO:0016485 protein processing
GO:0019221 cytokine-mediated signaling pathway
GO:0019731 antibacterial humoral response
GO:0022617 extracellular matrix disassembly
GO:0030168 platelet activation
GO:0032496 response to lipopolysaccharide
GO:0035590 purinergic nucleotide receptor signaling pathway
GO:0042119 neutrophil activation
GO:0042742 defense response to bacterium
GO:0050778 positive regulation of immune response
GO:0050829 defense response to Gram-negative bacterium
GO:0050830 defense response to Gram-positive bacterium
GO:0050832 defense response to fungus
GO:0050868 negative regulation of T cell activation
GO:0070946 neutrophil-mediated killing of gram-positive bacterium
GO:0071222 cellular response to lipopolysaccharide
GO:0098786 biofilm matrix disassembly
GO:1901731 positive regulation of platelet aggregation
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005764 lysosome
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0010494 cytoplasmic stress granule
GO:0016020 membrane
GO:0030141 secretory granule
GO:0035578 azurophil granule lumen
GO:0043231 intracellular membrane-bounded organelle
GO:0062023 collagen-containing extracellular matrix
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1au8, PDBe:1au8, PDBj:1au8
PDBsum1au8
PubMed
UniProtP08311|CATG_HUMAN Cathepsin G (Gene Name=CTSG)

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