Structure of PDB 1pvj Chain A Binding Site BS01

Receptor Information
>1pvj Chain A (length=339) Species: 1314 (Streptococcus pyogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FARNEKEAKDSAITFIQKIKLDKVNLGGELSGSNMYVYNISTGGFVIVSG
DKRSPEILGYSTSGSFDANGKENIASFMESYVEQIKENKKLDTTYAQPVV
KSLLDSKGIHYNQGNPYNLLTPVIEKVKPGEQSFVGQHAATGCVATATAQ
IMKYHNYPNKGLKDYTYTLSSNNPYFNHPKNLFAAISTRQYNWNNILPTY
SGRESNVQKMAISELMADVGISVDMDYGPSSGSAGSSRVQRALKENFGYN
QSVHQINRGDFSKQDWEAQIDKELSQNQPVYYQGVGKVGGHAFVIDGADG
RNFYHVNWGWGGVSDGFFRLDALNPGFNGYQSAVVGIKP
Ligand information
Ligand IDZFB
InChIInChI=1S/C18H17N3O3/c19-20-12-17(22)16(11-14-7-3-1-4-8-14)21-18(23)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2/p+1/t16-/m1/s1
InChIKeyVLIGBVLLNSWVMI-MRXNPFEDSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1ccc(cc1)CC(C(=O)C[N+]#N)NC(=O)OCc2ccccc2
ACDLabs 10.04N#[N+]CC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
CACTVS 3.385O=C(N[C@H](Cc1ccccc1)C(=O)C[N+]#N)OCc2ccccc2
CACTVS 3.385O=C(N[CH](Cc1ccccc1)C(=O)C[N+]#N)OCc2ccccc2
OpenEye OEToolkits 1.7.5c1ccc(cc1)C[C@H](C(=O)C[N+]#N)NC(=O)OCc2ccccc2
FormulaC18 H18 N3 O3
Name(3R)-3-{[(BENZYLOXY)CARBONYL]AMINO}-2-OXO-4-PHENYLBUTANE-1-DIAZONIUM
ChEMBL
DrugBankDB02766
ZINCZINC000103562579
PDB chain1pvj Chain A Residue 450 [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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PDB1pvj Inhibition of autoprocessing of the streptococcal pyrogenic exotoxin B (speB). Crystal structure of the proenzyme-inhibitor complex
Resolution3.0 Å
Binding residue
(original residue number in PDB)		E115 N116 Q162 C192 S279 S280 G281 V337 H340 W359
Binding residue
(residue number reindexed from 1)		E72 N73 Q113 C143 S230 S231 G232 V288 H291 W310
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C192 H340 W357
Catalytic site (residue number reindexed from 1) C143 H291 W308
Enzyme Commision number 3.4.22.10: streptopain.
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
GO:0008234 cysteine-type peptidase activity
GO:0090729 toxin activity
Biological Process
GO:0006508 proteolysis
GO:0034050 symbiont-induced defense-related programmed cell death
GO:0042783 evasion of host immune response
GO:0140321 symbiont-mediated suppression of host autophagy
Cellular Component
GO:0005576 extracellular region
GO:0030430 host cell cytoplasm
GO:0043655 host extracellular space
GO:0044164 host cell cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1pvj, PDBe:1pvj, PDBj:1pvj
PDBsum1pvj
PubMed
UniProtP0C0J0|SPEB_STRPY Streptopain (Gene Name=speB)

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