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Structure of PDB 5tln Chain A Binding Site BS06

Receptor Information
>5tln 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 IDBAN
InChIInChI=1S/C21H23N5O7/c1-13(23-20(29)17(21(30)25-31)11-14-5-3-2-4-6-14)19(28)22-12-18(27)24-15-7-9-16(10-8-15)26(32)33/h2-10,13,17,31H,11-12H2,1H3,(H,22,28)(H,23,29)(H,24,27)(H,25,30)/t13-,17-/m0/s1
InChIKeyTZWQPWGUQCSKDW-GUYCJALGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(Cc2ccccc2)C(=O)NO
CACTVS 3.341C[CH](NC(=O)[CH](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc2ccc(cc2)[N+]([O-])=O
CACTVS 3.341C[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc2ccc(cc2)[N+]([O-])=O
ACDLabs 10.04O=C(Nc1ccc(cc1)[N+]([O-])=O)CNC(=O)C(NC(=O)C(C(=O)NO)Cc2ccccc2)C
OpenEye OEToolkits 1.5.0CC(C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(Cc2ccccc2)C(=O)NO
FormulaC21 H23 N5 O7
NameHONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE
ChEMBL
DrugBankDB07434
ZINCZINC000029342430
PDB chain5tln Chain A Residue 322 [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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PDB5tln Binding of hydroxamic acid inhibitors to crystalline thermolysin suggests a pentacoordinate zinc intermediate in catalysis.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		N112 F130 L133 V139 H142 E143 H146 E166 L202 R203 D226 H231
Binding residue
(residue number reindexed from 1)		N112 F130 L133 V139 H142 E143 H146 E166 L202 R203 D226 H231
Annotation score1
Binding affinityMOAD: Ki=0.43uM
PDBbind-CN: -logKd/Ki=6.37,Ki=0.43uM
BindingDB: Ki=99999999999999nM
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:5tln, PDBe:5tln, PDBj:5tln
PDBsum5tln
PubMed7317361
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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