Structure of PDB 1qf1 Chain A Binding Site BS06

Receptor Information
>1qf1 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 IDTI1
InChIInChI=1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1
InChIKeyGOIYKVXXGCPHQU-BPUTZDHNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCC[CH](S)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](C)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)C(NC(=O)C(S)CCCCC)Cc1ccccc1)C
OpenEye OEToolkits 1.5.0CCCCCC(C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)O)S
OpenEye OEToolkits 1.5.0CCCCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O)S
CACTVS 3.341CCCCC[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O
FormulaC19 H28 N2 O4 S
Name[2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA
ChEMBL
DrugBankDB02597
ZINCZINC000006352218
PDB chain1qf1 Chain A Residue 317 [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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PDB1qf1 Crystal structures of alpha-mercaptoacyldipeptides in the thermolysin active site: structural parameters for a Zn monodentation or bidentation in metalloendopeptidases.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N112 A113 V139 H142 E143 H146 E166 I188 G189 L202 R203 H231
Binding residue
(residue number reindexed from 1)		N112 A113 V139 H142 E143 H146 E166 I188 G189 L202 R203 H231
Annotation score1
Binding affinityMOAD: Ki=48nM
PDBbind-CN: -logKd/Ki=7.32,Ki=48nM
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:1qf1, PDBe:1qf1, PDBj:1qf1
PDBsum1qf1
PubMed10504225
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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