Structure of PDB 7neu Chain A Binding Site BS01

Receptor Information
>7neu Chain A (length=398) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSGQVLAALPRTSRQVQVLQNLTTTYEIVLWQPVTADLIVKKKQVHFFVN
ASDVDNVKAHLNVSGIPCSVLLADVEDLIQQQISNDTVSPRASASYYEQY
HSLNEIYSWIEFITERHPDMLTKIHIGSSFEKYPLYVLKVSGQTAKNAIW
IDCGIHAREWISPAFCLWFIGHITQFYGIIGQYTNLLRLVDFYVMPVVNV
DGYDYSWKKNRMWRKNRSFYANNHCIGTDLNRNFASKHWCEEGASSSSCS
ETYCGLYPESEPEVKAVASFLRRNINQIKAYISMHSYSQHIVFPYSYTRS
KCKDHEELSLVASEAVRAIEKISKNIRYTYGQGSETLYLAPGGGDDWIYD
LGIKYSFTIELRDTGTYGFLLPERYIKPTCREAFAAVSKIAWHVIRNV
Ligand information
Ligand IDU9K
InChIInChI=1S/C20H28FN4O4P/c1-24-14-23-11-18(24)17-10-16(21)5-4-15(17)12-25-8-9-30(28,29)20(13-25,19(26)27)6-2-3-7-22/h4-5,10-11,14H,2-3,6-9,12-13,22H2,1H3,(H,26,27)(H,28,29)/p+2/t20-/m0/s1
InChIKeyZBWZIBATIOSFOY-FQEVSTJZSA-P
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cncc1c2cc(F)ccc2C[NH+]3CC[P](O)(=O)[C@@](CCCC[NH3+])(C3)C(O)=O
OpenEye OEToolkits 2.0.7Cn1cncc1c2cc(ccc2C[NH+]3CCP(=O)(C(C3)(CCCC[NH3+])C(=O)O)O)F
OpenEye OEToolkits 2.0.7Cn1cncc1c2cc(ccc2C[N@@H+]3CCP(=O)([C@](C3)(CCCC[NH3+])C(=O)O)O)F
CACTVS 3.385Cn1cncc1c2cc(F)ccc2C[NH+]3CC[P](O)(=O)[C](CCCC[NH3+])(C3)C(O)=O
FormulaC20 H30 F N4 O4 P
Name(1R,3S)-3-(4-ammoniobutyl)-1-(4-fluoro-2-(1-methyl-1H-imidazol-5-yl)benzyl)-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide;
4-[(1~{R},3~{S})-3-carboxy-1-[[4-fluoranyl-2-(3-methylimidazol-4-yl)phenyl]methyl]-4-oxidanyl-4-oxidanylidene-1,4$l^{5}-azaphosphinan-1-ium-3-yl]butylazanium
ChEMBL
DrugBank
ZINC
PDB chain7neu Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7neu Phosphinanes and Azaphosphinanes as Potent and Selective Inhibitors of Activated Thrombin-Activatable Fibrinolysis Inhibitor (TAFIa).
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H159 R217 N234 R235 H288 S299 G336 Y341 D348 E363
Binding residue
(residue number reindexed from 1)		H156 R214 N231 R232 H285 S296 G333 Y338 D345 E360
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H159 E162 R217 H288 E363
Catalytic site (residue number reindexed from 1) H156 E159 R214 H285 E360
Enzyme Commision number 3.4.17.20: carboxypeptidase U.
Gene Ontology
Molecular Function
GO:0004180 carboxypeptidase activity
GO:0004181 metallocarboxypeptidase activity
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
GO:0046872 metal ion binding
Biological Process
GO:0003331 positive regulation of extracellular matrix constituent secretion
GO:0006508 proteolysis
GO:0007596 blood coagulation
GO:0009410 response to xenobiotic stimulus
GO:0010757 negative regulation of plasminogen activation
GO:0030163 protein catabolic process
GO:0042730 fibrinolysis
GO:0051918 negative regulation of fibrinolysis
GO:0071333 cellular response to glucose stimulus
GO:0097421 liver regeneration
GO:2000346 negative regulation of hepatocyte proliferation
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7neu, PDBe:7neu, PDBj:7neu
PDBsum7neu
PubMed33764059
UniProtQ96IY4|CBPB2_HUMAN Carboxypeptidase B2 (Gene Name=CPB2)

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