Structure of PDB 4duk Chain A Binding Site BS05

Receptor Information
>4duk Chain A (length=323) Species: 2026 (Thermoactinomyces vulgaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFPSYDSGYHNYNEMVNKINTVASNYPNIVKKFSIGKSYEGRELWAVKIS
DNVGTDENEPEVLYTALHHAREHLTVEMALYTLDLFTQNYNLDSRITNLV
NNREIYIVFNINPDGGEYDISSGSYKSWRKNRQPNSGSSYVGTDLNRNYG
YKWGCCGGSSGSPSSETYRGRSAFSAPETAAMRDFINSRVVGGKQQIKTL
ITFHTYSELILYPYGYTYTDVPSDMTQDDFNVFKTMANTMAQTNGYTPQQ
ASDLYITDGDMTDWAYGQHKIFAFTFEMYPTSYNPGFYPPDEVIGRETSR
NKEAVLYVAEKADCPYSVIGKSC
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 chain4duk Chain A Residue 405 [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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PDB4duk Structural insights into the broad substrate specificity of carboxypeptidase T from Thermoactinomyces vulgaris.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		H69 E72 R129 N146 R147 H204 A251 Y255 T257 D260 E277
Binding residue
(residue number reindexed from 1)		H69 E72 R129 N146 R147 H204 A251 Y255 T257 D260 E277
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H69 E72 R129 H204 E277
Catalytic site (residue number reindexed from 1) H69 E72 R129 H204 E277
Enzyme Commision number 3.4.17.18: carboxypeptidase T.
Gene Ontology
Molecular Function
GO:0004181 metallocarboxypeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4duk, PDBe:4duk, PDBj:4duk
PDBsum4duk
PubMed25619204
UniProtP29068|CBPT_THEVU Carboxypeptidase T (Gene Name=cpt)

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