Structure of PDB 1zhp Chain A Binding Site BS01

Receptor Information
>1zhp 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
SPKILRVYSGILNQAEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVNYADSQRPICLPSKGDRNVIYTDCWVTGWGYRALRDKIQNTLQKAKI
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQA
Ligand information
Ligand IDBEN
InChIInChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
InChIKeyPXXJHWLDUBFPOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccccc1)/N
CACTVS 3.341NC(=N)c1ccccc1
ACDLabs 10.04[N@H]=C(N)c1ccccc1
OpenEye OEToolkits 1.5.0[H]N=C(c1ccccc1)N
FormulaC7 H8 N2
NameBENZAMIDINE
ChEMBLCHEMBL20936
DrugBank
ZINCZINC000000036634
PDB chain1zhp 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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PDB1zhp Mutation of surface residues to promote crystallization of activated factor XI as a complex with benzamidine: an essential step for the iterative structure-based design of factor XI inhibitors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D189 A190 C191 S195 T213 S214 W215 G216 G218 C219
Binding residue
(residue number reindexed from 1)		D182 A183 C184 S188 T206 S207 W208 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:1zhp, PDBe:1zhp, PDBj:1zhp
PDBsum1zhp
PubMed16204896
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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