Structure of PDB 2v77 Chain B Binding Site BS01

Receptor Information
>2v77 Chain B (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARSTDTFNYATYHTLEEIYDFLDLLVAENPHLVSKIQIGNTYEGRPIYVL
KFSTGGSKRPAIWIDTGIHSREWVTQASGVWFAKKITQDYGQDAAFTAIL
DTLDIFLEIVTNPDGFAFTHSTNRMWRKTRSHTAGSLCIGVDPNRNWDAG
FGLSGASSNPCSETYHGKFANSEVEVKSIVDFVKDHGNIKAFISIHSYSQ
LLMYPYGYKTEPVPDQDELDQLSKAAVTALASLYGTKFNYGSIIKAIYQA
SGSTIDWTYSQGIKYSFTFELRDTGRYGFLLPASQIIPTAKETWLALLTI
MEHTLNHP
Ligand information
Ligand IDPAY
InChIInChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7+,8+/m0/s1
InChIKeyUEYGDIASMOPQFG-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(CC(CC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
CACTVS 3.341C[CH](C[CH](C[CH](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O
CACTVS 3.341C[C@@H](C[C@H](C[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(C)CC(C(=O)O)CC(C(=O)O)CCC(=O)O
OpenEye OEToolkits 1.5.0C[C@@H](C[C@H](C[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
FormulaC12 H18 O8
NameOCTANE-1,3,5,7-TETRACARBOXYLIC ACID;
(3R,5R,7S)-OCTANE-1,3,5,7-TETRACARBOXYLIC ACID
ChEMBL
DrugBankDB08368
ZINCZINC000016052584
PDB chain2v77 Chain B Residue 400 [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]
PDB2v77 Direct interaction between a human digestive protease and the mucoadhesive poly(acrylic acid).
Resolution1.603 Å
Binding residue
(original residue number in PDB)		H69 E72 R127 N144 R145 H196 Y198 M203 Y248 T268 E270 F279
Binding residue
(residue number reindexed from 1)		H69 E72 R127 N144 R145 H196 Y198 M203 Y248 T268 E270 F279
Annotation score1
Binding affinityMOAD: Ki=8.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) H69 E72 R127 H196 E270
Catalytic site (residue number reindexed from 1) H69 E72 R127 H196 E270
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:2v77, PDBe:2v77, PDBj:2v77
PDBsum2v77
PubMed18566513
UniProtP15085|CBPA1_HUMAN Carboxypeptidase A1 (Gene Name=CPA1)

[Back to BioLiP]