Structure of PDB 1zml Chain A Binding Site BS01

Receptor Information
>1zml 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 ID412
InChIInChI=1S/C12H18BN3O3/c14-12(15)16-6-5-9-1-3-10(4-2-9)13-18-8-11(7-17)19-13/h1-4,11,17H,5-8H2,(H4,14,15,16)/t11-/m1/s1
InChIKeyZYCNKSJMJFKCBX-LLVKDONJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=N)NCCc1ccc(cc1)B2OC[CH](CO)O2
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCc1ccc(cc1)B2OCC(O2)CO
CACTVS 3.341NC(=N)NCCc1ccc(cc1)B2OC[C@@H](CO)O2
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NCCc1ccc(cc1)B2OC[C@H](O2)CO
ACDLabs 10.04OCC1OB(OC1)c2ccc(cc2)CCNC(=[N@H])N
FormulaC12 H18 B N3 O3
Name(R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENETHYL)GUANIDINE
ChEMBL
DrugBankDB07071
ZINCZINC000169748492
PDB chain1zml Chain A Residue 1001 [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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PDB1zml Synthesis and in vitro biological evaluation of aryl boronic acids as potential inhibitors of factor XIa.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		C40 H57 D189 A190 C191 K192 G193 S195 G216 G218 C219
Binding residue
(residue number reindexed from 1)		C29 H44 D182 A183 C184 K185 G186 S188 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:1zml, PDBe:1zml, PDBj:1zml
PDBsum1zml
PubMed16876411
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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