Structure of PDB 1fxy Chain A Binding Site BS01

Receptor Information
>1fxy Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGYNCKDGEVPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRF
KVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITF
RMNVAPASLPTAPPATGTKCLISGWGNTASSGADYPDELQCLDAPVLSQA
KCEASYPGKITSNMFCVGFLEGGKDSCQGDSGGPVVCNGQLQGVVSWGDG
CAQKNKPGVYTKVYNYVKWIKNTIAANS
Ligand information
Ligand ID0G6
InChIInChI=1S/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16+,17+,18-/m1/s1
InChIKeyDVFLYEYCMMLBTQ-VSZNYVQBSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC(CCCNC(=[NH2+])\N)C(O)CCl)C2N(C(=O)C(N)Cc1ccccc1)CCC2
CACTVS 3.370N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
CACTVS 3.370N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)N
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O)N
FormulaC21 H34 Cl N6 O3
NameD-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide;
PPACK
ChEMBL
DrugBankDB06841
ZINC
PDB chain1fxy Chain A Residue 1 [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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PDB1fxy New enzyme lineages by subdomain shuffling.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		H57 Y99 D189 S190 C191 Q192 G193 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H42 Y85 D175 S176 C177 Q178 G179 S181 S196 W197 G198 G200
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 D88 Q178 G179 D180 S181 G182
Enzyme Commision number 3.4.21.4: trypsin.
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:1fxy, PDBe:1fxy, PDBj:1fxy
PDBsum1fxy
PubMed9707558
UniProtP07477|TRY1_HUMAN Serine protease 1 (Gene Name=PRSS1)

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