Structure of PDB 1ztj Chain A Binding Site BS01

Receptor Information
>1ztj 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 ID632
InChIInChI=1S/C23H28N8O3S2/c1-35-23-29-13-17(28-12-15-6-3-2-4-7-15)21(34)31(23)14-18(32)30-16(8-5-9-27-22(24)25)19(33)20-26-10-11-36-20/h2-4,6-7,10-11,13,16,28H,5,8-9,12,14H2,1H3,(H,30,32)(H4,24,25,27)/t16-/m0/s1
InChIKeyNSVPIISNZVMCCY-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=O)C(=CN=C2SC)NCc3ccccc3
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)CN2C(=O)C(=CN=C2SC)NCc3ccccc3
CACTVS 3.341CSC1=NC=C(NCc2ccccc2)C(=O)N1CC(=O)N[CH](CCCNC(N)=N)C(=O)c3sccn3
CACTVS 3.341CSC1=NC=C(NCc2ccccc2)C(=O)N1CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sccn3
ACDLabs 10.04O=C(c1nccs1)C(NC(=O)CN3C(SC)=NC=C(NCc2ccccc2)C3=O)CCCNC(=[N@H])N
FormulaC23 H28 N8 O3 S2
Name2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
ChEMBL
DrugBank
ZINCZINC000058651035
PDB chain1ztj 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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PDB1ztj Pyrimidinone Inhibitors of a Thrombolytic Protease
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H57 E98 H174 D189 A190 C191 K192 G193 D194 S195 S214 W215 G216
Binding residue
(residue number reindexed from 1)		H44 E89 H165 D182 A183 C184 K185 G186 D187 S188 S207 W208 G209
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:1ztj, PDBe:1ztj, PDBj:1ztj
PDBsum1ztj
PubMed
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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