Structure of PDB 1ztk Chain A Binding Site BS01

Receptor Information
>1ztk 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
SPKILRVYSGILNQAEIAEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVNYADSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKI
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQA
Ligand information
Ligand ID62A
InChIInChI=1S/C22H26N8O3S/c1-13-4-2-5-14(10-13)19-28-11-15(23)21(33)30(19)12-17(31)29-16(6-3-7-27-22(24)25)18(32)20-26-8-9-34-20/h2,4-5,8-11,16H,3,6-7,12,23H2,1H3,(H,29,31)(H4,24,25,27)/t16-/m0/s1
InChIKeyWNJLVFWJWNGWKN-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)N)c3cccc(c3)C
CACTVS 3.341Cc1cccc(c1)C2=NC=C(N)C(=O)N2CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sccn3
CACTVS 3.341Cc1cccc(c1)C2=NC=C(N)C(=O)N2CC(=O)N[CH](CCCNC(N)=N)C(=O)c3sccn3
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)N)c3cccc(c3)C
ACDLabs 10.04O=C(c1nccs1)C(NC(=O)CN2C(=NC=C(N)C2=O)c3cccc(c3)C)CCCNC(=[N@H])N
FormulaC22 H26 N8 O3 S
Name2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
ChEMBL
DrugBank
ZINCZINC000016051750
PDB chain1ztk Chain A Residue 321 [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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PDB1ztk Pyrimidinone Inhibitors of a Thrombolytic Protease
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H57 D189 A190 C191 K192 G193 D194 S195 S214 W215 G216 G218
Binding residue
(residue number reindexed from 1)		H44 D182 A183 C184 K185 G186 D187 S188 S207 W208 G209 G211
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ztk, PDBe:1ztk, PDBj:1ztk
PDBsum1ztk
PubMed
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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