Structure of PDB 2gv6 Chain A Binding Site BS01

Receptor Information
>2gv6 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 ID730
InChIInChI=1S/C28H35N7O3S/c29-26(30)23-7-3-4-20(16-23)17-25(27(36)35-14-11-19(12-15-35)10-13-33-28(31)32)34-39(37,38)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18-19,25,34H,10-15,17H2,(H3,29,30)(H4,31,32,33)/t25-/m0/s1
InChIKeyBKOKSJAQZJNVPN-VWLOTQADSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)CC(C(=O)N2CCC(CC2)CCNC(=N[H])N)NS(=O)(=O)c3ccc4ccccc4c3)N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)CCN/C(=N\[H])/N)NS(=O)(=O)c3ccc4ccccc4c3)/N
CACTVS 3.341NC(=N)NCC[CH]1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
CACTVS 3.341NC(=N)NCC[C@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
ACDLabs 10.04O=C(N1CCC(CCNC(=[N@H])N)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4
FormulaC28 H35 N7 O3 S
Name(S)-3-(3-(4-(2-GUANIDINOETHYL)PIPERIDIN-1-YL)-2-(NAPHTHALENE-2-SULFONAMIDO)-3-OXOPROPYL)BENZIMIDAMIDE
ChEMBLCHEMBL210771
DrugBank
ZINCZINC000014210015
PDB chain2gv6 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gv6 Secondary Amides of Sulfonylated 3-Amidinophenylalanine. New Potent and Selective Inhibitors of Matriptase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F99 D189 S190 C191 Q192 S195 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		F94 D185 S186 C187 Q188 S191 W212 G213 G215 C216
Annotation score1
Binding affinityMOAD: Ki=0.046uM
PDBbind-CN: -logKd/Ki=7.34,Ki=46nM
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:2gv6, PDBe:2gv6, PDBj:2gv6
PDBsum2gv6
PubMed16821772
UniProtQ9Y5Y6|ST14_HUMAN Suppressor of tumorigenicity 14 protein (Gene Name=ST14)

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