Structure of PDB 6n4t Chain A Binding Site BS03

Receptor Information
>6n4t 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
LELEKPAEYSSMVRPICLPDASHVFPAGKAIWVTGWGHTQYGGTGALILQ
KGEIRVINQTTCENLLPQQITPRMMCVGFLSGGVDSCQGDSGGPLSSVEA
DGRIFQAGVVSWGDGCAQRNKPGVYTRLPLFRDWIKENTGV
Ligand information
Ligand IDKD7
InChIInChI=1S/C33H42N8O4S2/c1-20(2)28(41-30(44)25(17-22-18-46-19-37-22)38-27(42)15-14-21-9-4-3-5-10-21)31(45)39-24(12-8-16-36-33(34)35)29(43)32-40-23-11-6-7-13-26(23)47-32/h3-7,9-11,13,18-20,24-25,28-29,43H,8,12,14-17H2,1-2H3,(H,38,42)(H,39,45)(H,41,44)(H4,34,35,36)/t24-,25-,28-,29-/m0/s1
InChIKeyAHZGKBJWEMYHLE-NSIYGSDQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)NC(CCCNC(=N)N)C(c1nc2ccccc2s1)O)NC(=O)C(Cc3cscn3)NC(=O)CCc4ccccc4
CACTVS 3.385CC(C)[CH](NC(=O)[CH](Cc1cscn1)NC(=O)CCc2ccccc2)C(=O)N[CH](CCCNC(N)=N)[CH](O)c3sc4ccccc4n3
ACDLabs 12.01C(=O)(CCc1ccccc1)NC(C(=O)NC(C(=O)NC(CCCNC(\N)=N)C(c2sc3c(n2)cccc3)O)C(C)C)Cc4cscn4
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NCCC[C@@H]([C@@H](c1nc2ccccc2s1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cscn3)NC(=O)CCc4ccccc4
CACTVS 3.385CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)c3sc4ccccc4n3
FormulaC33 H42 N8 O4 S2
NameN-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide
ChEMBL
DrugBank
ZINC
PDB chain6n4t Chain A Residue 304 [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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PDB6n4t Discovery and Development of TMPRSS6 Inhibitors Modulating Hepcidin Levels in Human Hepatocytes.
Resolution1.945 Å
Binding residue
(original residue number in PDB)		H57 F99 Y146 Q175 D189 S190 C191 Q192 G193 D194 S195 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H42 F94 Y141 Q169 D185 S186 C187 Q188 G189 D190 S191 W212 G213 G215
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.09,IC50=8.1nM
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:6n4t, PDBe:6n4t, PDBj:6n4t
PDBsum6n4t
PubMed31543462
UniProtQ9Y5Y6|ST14_HUMAN Suppressor of tumorigenicity 14 protein (Gene Name=ST14)

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