Structure of PDB 1zmn Chain A Binding Site BS01

Receptor Information
>1zmn 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 ID427
InChIInChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1
InChIKeyPTRUIYBNRUNGLM-SECBINFHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04OCC1OB(OC1)c2ccc(NC(=[N@H])N)cc2
CACTVS 3.341NC(=N)Nc1ccc(cc1)B2OC[C@@H](CO)O2
CACTVS 3.341NC(=N)Nc1ccc(cc1)B2OC[CH](CO)O2
OpenEye OEToolkits 1.5.0[H]N=C(N)Nc1ccc(cc1)B2OCC(O2)CO
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/Nc1ccc(cc1)B2OC[C@H](O2)CO
FormulaC10 H14 B N3 O3
Name(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE
ChEMBL
DrugBankDB07077
ZINCZINC000169748493
PDB chain1zmn Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zmn Synthesis and in vitro biological evaluation of aryl boronic acids as potential inhibitors of factor XIa.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H57 A190 C191 K192 G193 S195 T213 S214 G216 G218 C219
Binding residue
(residue number reindexed from 1)		H44 A183 C184 K185 G186 S188 T206 S207 G209 G211 C212
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:1zmn, PDBe:1zmn, PDBj:1zmn
PDBsum1zmn
PubMed16876411
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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