Structure of PDB 6tmn Chain E Binding Site BS01

Receptor Information
>6tmn Chain E (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 ID0PI
InChIInChI=1S/C21H33N2O8P/c1-14(2)10-17(20(25)26)23-19(24)18(11-15(3)4)31-32(28,29)13-22-21(27)30-12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t17-,18-/m0/s1
InChIKeyWPUXZWKBJRFUJC-ROUUACIJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](CC(C)C)O[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@H](CC(C)C)O[P@](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)C(OP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)CC(C)C
FormulaC21 H33 N2 O8 P
NameN-[(2R,4S)-4-hydroxy-2-(2-methylpropyl)-4-oxido-7-oxo-9-phenyl-3,8-dioxa-6-aza-4-phosphanonan-1-oyl]-L-leucine;
ZGP(O)LL
ChEMBL
DrugBank
ZINCZINC000013651476
PDB chain6tmn Chain E Residue 317 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6tmn Structures of two thermolysin-inhibitor complexes that differ by a single hydrogen bond.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N112 A113 E143 H146 Y157 L202 R203 H231
Binding residue
(residue number reindexed from 1)		N112 A113 E143 H146 Y157 L202 R203 H231
Annotation score1
Binding affinityBindingDB: Ki=99999999999999nM
Enzymatic activity
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:6tmn, PDBe:6tmn, PDBj:6tmn
PDBsum6tmn
PubMed3810156
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

[Back to BioLiP]