Structure of PDB 3for Chain A Binding Site BS06

Receptor Information
>3for Chain A (length=316) Species: 1427 (Bacillus thermoproteolyticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTL
PGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAI
RSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTD
YTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGD
SLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTH
YGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTS
QEVASVKQAFDAVGVK
Ligand information
Ligand IDZNP
InChIInChI=1S/C10H12N2O3/c11-10(13)9(7-12(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,11,13)/t9-/m1/s1
InChIKeyJJVMCABGSUOHSC-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C[N+](=O)[O-])C(=O)N
CACTVS 3.341NC(=O)[CH](Cc1ccccc1)C[N+]([O-])=O
CACTVS 3.341NC(=O)[C@H](Cc1ccccc1)C[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](C[N+](=O)[O-])C(=O)N
ACDLabs 10.04[O-][N+](=O)CC(C(=O)N)Cc1ccccc1
FormulaC10 H12 N2 O3
Name(2R)-2-benzyl-3-nitropropanamide
ChEMBLCHEMBL1236974
DrugBank
ZINCZINC000058649722
PDB chain3for Chain A Residue 317 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3for Nitro as ZBG in the inhibition of Thermolysin
Resolution1.93 Å
Binding residue
(original residue number in PDB)		N112 V139 H142 E143 E166 L202 H231
Binding residue
(residue number reindexed from 1)		N112 V139 H142 E143 E166 L202 H231
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H142 E143 H146 Y157 E166 D226 H231
Catalytic site (residue number reindexed from 1) H142 E143 H146 Y157 E166 D226 H231
Enzyme Commision number 3.4.24.27: thermolysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3for, PDBe:3for, PDBj:3for
PDBsum3for
PubMed
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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