Structure of PDB 6vlu Chain A Binding Site BS01

Receptor Information
>6vlu Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVE
SPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKI
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQ
Ligand information
Ligand IDR2Y
InChIInChI=1S/C27H37F2N5O2/c1-17(2)12-22(33-20-6-4-3-5-7-20)26(36)34-16-27(28,29)14-23(34)25(35)32-15-18-8-9-21-19(13-18)10-11-31-24(21)30/h8-11,13,17,20,22-23,33H,3-7,12,14-16H2,1-2H3,(H2,30,31)(H,32,35)/t22-,23+/m1/s1
InChIKeyCOYOMWYNPNKVLE-PKTZIBPZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@H](C(=O)N1CC(C[C@H]1C(=O)NCc2ccc3c(c2)ccnc3N)(F)F)NC4CCCCC4
CACTVS 3.385CC(C)C[CH](NC1CCCCC1)C(=O)N2CC(F)(F)C[CH]2C(=O)NCc3ccc4c(N)nccc4c3
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)N1CC(CC1C(=O)NCc2ccc3c(c2)ccnc3N)(F)F)NC4CCCCC4
ACDLabs 12.01c1cnc(c2ccc(cc12)CNC(=O)C3CC(CN3C(=O)C(NC4CCCCC4)CC(C)C)(F)F)N
CACTVS 3.385CC(C)C[C@@H](NC1CCCCC1)C(=O)N2CC(F)(F)C[C@H]2C(=O)NCc3ccc4c(N)nccc4c3
FormulaC27 H37 F2 N5 O2
NameN-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide
ChEMBL
DrugBank
ZINC
PDB chain6vlu Chain A Residue 702 [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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PDB6vlu Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		E476 L524 D569 A570 C571 S575 T593 S594 W595 G596 G598 C599 G606
Binding residue
(residue number reindexed from 1)		E89 L137 D182 A183 C184 S188 T206 S207 W208 G209 G211 C212 G219
Annotation score1
Binding affinityMOAD: Ki=149.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) H431 D480 K572 G573 D574 S575 G576
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6vlu, PDBe:6vlu, PDBj:6vlu
PDBsum6vlu
PubMed32309939
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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