Structure of PDB 1zsl Chain A Binding Site BS01

Receptor Information
>1zsl Chain A (length=237) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVE
SPKILRVYSGILNQSEIAEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKI
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQA
Ligand information
Ligand ID624
InChIInChI=1S/C24H28Cl2N8O3S/c1-13(2)32-18-11-31-21(14-5-6-15(25)16(26)10-14)34(23(18)37)12-19(35)33-17(4-3-7-30-24(27)28)20(36)22-29-8-9-38-22/h5-6,8-11,13,17,32H,3-4,7,12H2,1-2H3,(H,33,35)(H4,27,28,30)/t17-/m0/s1
InChIKeyLJLKTQRJOBRXIB-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)NC1=CN=C(N(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c2sccn2)C1=O)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)NC(C)C)c3ccc(c(c3)Cl)Cl
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)NC(C)C)c3ccc(c(c3)Cl)Cl
CACTVS 3.341CC(C)NC1=CN=C(N(CC(=O)N[CH](CCCNC(N)=N)C(=O)c2sccn2)C1=O)c3ccc(Cl)c(Cl)c3
ACDLabs 10.04O=C(c1nccs1)C(NC(=O)CN2C(=NC=C(NC(C)C)C2=O)c3ccc(Cl)c(Cl)c3)CCCNC(=[N@H])N
FormulaC24 H28 Cl2 N8 O3 S
Name2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-OXOPYRIMIDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)-5-GUANIDINOPENTAN-2-YL)ACETAMIDE
ChEMBL
DrugBank
ZINCZINC000039692795
PDB chain1zsl Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zsl Pyrimidinone Inhibitors of a Thrombolytic Protease
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H57 Y59A E98 D189 A190 C191 K192 G193 D194 S195 S214 W215 G216 E217
Binding residue
(residue number reindexed from 1)		H44 Y47 E89 D182 A183 C184 K185 G186 D187 S188 S207 W208 G209 E210
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H44 D93 K185 G186 D187 S188 G189
Enzyme Commision number 3.4.21.27: coagulation factor XIa.
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:1zsl, PDBe:1zsl, PDBj:1zsl
PDBsum1zsl
PubMed
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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