Structure of PDB 3ncl Chain A Binding Site BS01

Receptor Information
>3ncl Chain A (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVGGTDADEGEWPWQVSLHALGQGHICGASLISPNWLVSAAHCYIDDRGF
RYSDPTQWTAFLGLHDQSQRSAPGVQERRLKRIISHPFFNDFTFDYDIAL
LELEKPAEYSSMVRPISLPDASHVFPAGKAIWVTGWGHTQYGGTGALILQ
KGEIRVINQTTCENLLPQQITPRMMCVGFLSGGVDSCQGDSGGPLSSVEA
DGRIFQAGVVSWGDGCAQRNKPGVYTRLPLFRDWIKENTGV
Ligand information
Ligand IDCCZ
InChIInChI=1S/C14H15N2O3P/c15-14(16)12-8-6-11(7-9-12)10-20(17,18)19-13-4-2-1-3-5-13/h1-9H,10H2,(H3,15,16)(H,17,18)
InChIKeyWWKGYQUWQUONHG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)OP(=O)(Cc2ccc(cc2)C(=N)N)O
CACTVS 3.370NC(=N)c1ccc(C[P](O)(=O)Oc2ccccc2)cc1
ACDLabs 12.01O=P(O)(Oc1ccccc1)Cc2ccc(C(=[N@H])N)cc2
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(cc1)C[P@@](=O)(O)Oc2ccccc2)\N
FormulaC14 H15 N2 O3 P
Namephenyl (4-carbamimidoylbenzyl)phosphonate;
phenyl Benzamidine Phosphonate
ChEMBL
DrugBank
ZINCZINC000064744409
PDB chain3ncl Chain A Residue 500 [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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PDB3ncl Peptide length and leaving-group sterics influence potency of Peptide phosphonate protease inhibitors.
Resolution1.19 Å
Binding residue
(original residue number in PDB)		I36 H52 D202 S203 Q205 G206 S208 S228 W229 G230
Binding residue
(residue number reindexed from 1)		I26 H42 D185 S186 Q188 G189 S191 S211 W212 G213
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H52 D107 Q205 G206 D207 S208 G209
Catalytic site (residue number reindexed from 1) H42 D97 Q188 G189 D190 S191 G192
Enzyme Commision number 3.4.21.109: matriptase.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3ncl, PDBe:3ncl, PDBj:3ncl
PDBsum3ncl
PubMed21276938
UniProtQ9Y5Y6|ST14_HUMAN Suppressor of tumorigenicity 14 protein (Gene Name=ST14)

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