Structure of PDB 6t9t Chain A Binding Site BS01

Receptor Information
>6t9t Chain A (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVGGTDADEGEWPWQVSLHALGQGHICGASLISPNWLVSAAHCYIDDRGF
RYSDPTQWTAFLGLHDQSQRSAPGVQERRLKRIISHPFFNDFTFDYDIAL
LELEKPAEYSSMVRPISLPDASHVFPAGKAIWVTGWGHTQYGGTGALILQ
KGEIRVINQTTCENLLPQQITPRMMCVGFLSGGVDSCQGDSGGPLSSVED
GRIFQAGVVSWGDGCAQRNKPGVYTRLPLFRDWIKENTGV
Ligand information
Ligand IDMXH
InChIInChI=1S/C33H41FN6O5S/c1-33(2,3)38-32(43)37-26-12-14-40(15-13-26)31(42)29(17-21-6-4-8-24(16-21)30(35)36)39-46(44,45)27-9-5-7-22(18-27)23-10-11-25(20-41)28(34)19-23/h4-11,16,18-19,26,29,39,41H,12-15,17,20H2,1-3H3,(H3,35,36)(H2,37,38,43)/t29-/m0/s1
InChIKeyFQLCVDCDDCIBQS-LJAQVGFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4ccc(c(c4)F)CO
CACTVS 3.385CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(CO)c(F)c4
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)NC(=O)NC(C)(C)C)NS(=O)(=O)c3cccc(c3)c4ccc(c(c4)F)CO)\N
CACTVS 3.385CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(CO)c(F)c4
FormulaC33 H41 F N6 O5 S
Name1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino ]propanoyl]piperidin-4-yl]urea;
(S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-ox opropyl)benzimidamide
ChEMBLCHEMBL5206845
DrugBank
ZINC
PDB chain6t9t Chain A Residue 302 [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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PDB6t9t Improving the selectivity of 3-amidinophenylalanine-derived matriptase inhibitors
Resolution1.69 Å
Binding residue
(original residue number in PDB)		H57 D60B F99 Q175 D189 S190 C191 Q192 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H42 D47 F94 Q169 D185 S186 C187 Q188 W211 G212 G214
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6t9t, PDBe:6t9t, PDBj:6t9t
PDBsum6t9t
PubMed
UniProtQ9Y5Y6|ST14_HUMAN Suppressor of tumorigenicity 14 protein (Gene Name=ST14)

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