Structure of PDB 1hyt Chain A Binding Site BS06

Receptor Information
>1hyt 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 IDBZS
InChIInChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKeyGTOFKXZQQDSVFH-SECBINFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)C[C@@H](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](CC(=O)O)C(=O)O
ACDLabs 10.04O=C(O)CC(C(=O)O)Cc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(CC(=O)O)C(=O)O
CACTVS 3.341OC(=O)C[CH](Cc1ccccc1)C(O)=O
FormulaC11 H12 O4
NameL-BENZYLSUCCINIC ACID
ChEMBLCHEMBL259621
DrugBankDB07506
ZINCZINC000000291743
PDB chain1hyt Chain A Residue 807 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hyt Redetermination and refinement of the complex of benzylsuccinic acid with thermolysin and its relation to the complex with carboxypeptidase A.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N112 L133 V139 H142 E143 H146 E166 L202 R203 H231
Binding residue
(residue number reindexed from 1)		N112 L133 V139 H142 E143 H146 E166 L202 R203 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

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Molecular Function
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Biological Process
External links
PDB RCSB:1hyt, PDBe:1hyt, PDBj:1hyt
PDBsum1hyt
PubMed8034637
UniProtP00800|THER_BACTH Thermolysin (Gene Name=npr)

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