Structure of PDB 2gv7 Chain A Binding Site BS01

Receptor Information
>2gv7 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 ID672
InChIInChI=1S/C36H54N8O4S/c1-22(2)28-20-29(23(3)4)32(30(21-28)24(5)6)49(47,48)41-31(19-25-8-7-9-27(18-25)33(37)38)35(46)43-16-14-42(15-17-43)34(45)26-10-12-44(13-11-26)36(39)40/h7-9,18,20-24,26,31,41H,10-17,19H2,1-6H3,(H3,37,38)(H3,39,40)/t31-/m0/s1
InChIKeyKSEVHDWJTMMENT-HKBQPEDESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)C(N)=N
CACTVS 3.341CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)N[CH](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3)C(=O)C4CCN(CC4)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCN(CC2)C(=O)C3CCN(CC3)/C(=N\[H])/N)NS(=O)(=O)c4c(cc(cc4C(C)C)C(C)C)C(C)C)/N
ACDLabs 10.04O=C(N2CCN(C(=O)C1CCN(C(=[N@H])N)CC1)CC2)C(NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C)Cc4cc(C(=[N@H])N)ccc4
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)CC(C(=O)N2CCN(CC2)C(=O)C3CCN(CC3)C(=N[H])N)NS(=O)(=O)c4c(cc(cc4C(C)C)C(C)C)C(C)C)N
FormulaC36 H54 N8 O4 S
Name(S)-4-(4-(3-(3-CARBAMIMIDOYLPHENYL)-2-(2,4,6-TRIISOPROPYLPHENYLSULFONAMIDO)PROPANOYL)PIPERAZINE-1-CARBONYL)PIPERIDINE-1-CARBOXIMIDAMIDE
ChEMBLCHEMBL379586
DrugBank
ZINCZINC000024810248
PDB chain2gv7 Chain A Residue 245 [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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PDB2gv7 Secondary Amides of Sulfonylated 3-Amidinophenylalanine. New Potent and Selective Inhibitors of Matriptase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H57 I60 Y60G F99 D189 S190 C191 Q192 S195 V213 S214 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		H42 I45 Y52 F94 D185 S186 C187 Q188 S191 V210 S211 W212 G213 G215 C216
Annotation score1
Binding affinityMOAD: Ki=0.014uM
PDBbind-CN: -logKd/Ki=7.85,Ki=14nM
BindingDB: Ki=14nM
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:2gv7, PDBe:2gv7, PDBj:2gv7
PDBsum2gv7
PubMed16821772
UniProtQ9Y5Y6|ST14_HUMAN Suppressor of tumorigenicity 14 protein (Gene Name=ST14)

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