Structure of PDB 3bg8 Chain A Binding Site BS01

Receptor Information
>3bg8 Chain A (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVE
SPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVNYTDSQRPISLPSKGERNVIYTDCWVTGWGYRKLRDKIQNTLQKAKI
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
Ligand information
Ligand IDG0R
InChIInChI=1S/C7H16N4O/c1-6(12)10-4-2-3-5-11-7(8)9/h2-5H2,1H3,(H,10,12)(H4,8,9,11)
InChIKeyJMACEDIUUMWDIC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)NCCCCNC(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\NCCCCNC(=O)C
CACTVS 3.385CC(=O)NCCCCNC(N)=N
FormulaC7 H16 N4 O
NameN-(4-carbamimidamidobutyl)ethanamide
ChEMBL
DrugBank
ZINCZINC000001529357
PDB chain3bg8 Chain A Residue 612 [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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PDB3bg8 Clavatadine A, a natural product with selective recognition and irreversible inhibition of factor XIa.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D551 A552 C553 K554 S557 W577 G578
Binding residue
(residue number reindexed from 1)		D182 A183 C184 K185 S188 W208 G209
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H413 D462 K554 G555 D556 S557 G558
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:3bg8, PDBe:3bg8, PDBj:3bg8
PDBsum3bg8
PubMed18510371
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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