Structure of PDB 6vlv Chain A Binding Site BS01

Receptor Information
>6vlv 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 IDR3A
InChIInChI=1S/C19H25ClN6O4S/c1-11(2)16(18(27)26-5-7-30-8-6-26)25-31(28,29)12-3-4-13-14(9-12)17(24-19(21)22)23-10-15(13)20/h3-4,9-11,16,25H,5-8H2,1-2H3,(H4,21,22,23,24)/t16-/m1/s1
InChIKeyJKDPCBXPJMGTJT-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\Nc1c2cc(ccc2c(cn1)Cl)S(=O)(=O)N[C@H](C(C)C)C(=O)N3CCOCC3
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)N1CCOCC1)NS(=O)(=O)c2ccc3c(c2)c(ncc3Cl)NC(=N)N
CACTVS 3.385CC(C)[CH](N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCOCC3
ACDLabs 12.01C(=O)(C(NS(c1ccc2c(cnc(N\C(=N)N)c2c1)Cl)(=O)=O)C(C)C)N3CCOCC3
CACTVS 3.385CC(C)[C@@H](N[S](=O)(=O)c1ccc2c(Cl)cnc(NC(N)=N)c2c1)C(=O)N3CCOCC3
FormulaC19 H25 Cl N6 O4 S
Name1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain6vlv Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6vlv Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		E476 D569 A570 C571 K572 S575 S594 W595 G596 G598
Binding residue
(residue number reindexed from 1)		E89 D182 A183 C184 K185 S188 S207 W208 G209 G211
Annotation score1
Binding affinityMOAD: Ki=5.33nM
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
View graph for
Biological Process
External links
PDB RCSB:6vlv, PDBe:6vlv, PDBj:6vlv
PDBsum6vlv
PubMed32309939
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

[Back to BioLiP]