Structure of PDB 5om9 Chain B Binding Site BS01

Receptor Information
>5om9 Chain B (length=392) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEDFVGHQVLRISVADEAQVQKVKELEDLEHLQLDFWRGPAHPGSPIDVR
VPFPSIQAVKIFLESHGISYETMIEDVQSLLDEEQRSTDTFNYATYHTLE
EIYDFLDLLVAENPHLVSKIQIGNTYEGRPIYVLKFSTGGSKRPAIWIDT
GIHSREWVTQASGVWFAKKITQDYGQDAAFTAILDTLDIFLEIVTNPDGF
AFTHSTNRMWRKTRSHTAGSLCIGVDPNRNWDAGFGLSGASSNPCSETYH
GKFANSEVEVKSIVDFVKDHGNIKAFISIHSYSQLLMYPYGYKTEPVPDQ
DELDQLSKAAVTALASLYGTKFNYGSIIKAIYQASGSTIDWTYSQGIKYS
FTFELRDTGRYGFLLPASQIIPTAKETWLALLTIMEHTLNHP
Ligand information
Ligand IDO2S
InChIInChI=1S/C8H16O2S/c1-5(2)4-7(6(3)11)8(9)10/h5-7,11H,4H2,1-3H3,(H,9,10)/t6-,7-/m0/s1
InChIKeySKKLDDQIMOJPLA-BQBZGAKWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H]([C@H](CC(C)C)C(=O)O)S
CACTVS 3.385CC(C)C[CH]([CH](C)S)C(O)=O
CACTVS 3.385CC(C)C[C@@H]([C@H](C)S)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)CC(C(C)S)C(=O)O
FormulaC8 H16 O2 S
Name(2~{R})-4-methyl-2-[(1~{S})-1-sulfanylethyl]pentanoic acid
ChEMBL
DrugBank
ZINC
PDB chain5om9 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5om9 Discovery of Mechanism-Based Inactivators for Human Pancreatic Carboxypeptidase A from a Focused Synthetic Library.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H69 R127 N144 R145 I243 Y248 E270
Binding residue
(residue number reindexed from 1)		H153 R211 N228 R229 I327 Y332 E354
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H69 E72 R127 H196 E270
Catalytic site (residue number reindexed from 1) H153 E156 R211 H280 E354
Enzyme Commision number 3.4.17.1: carboxypeptidase A.
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:5om9, PDBe:5om9, PDBj:5om9
PDBsum5om9
PubMed29057062
UniProtP15085|CBPA1_HUMAN Carboxypeptidase A1 (Gene Name=CPA1)

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