Structure of PDB 5l2y Chain H Binding Site BS01

Receptor Information
>5l2y Chain H (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHY
RGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLR
APFP
Ligand information
Ligand ID70D
InChIInChI=1S/C35H36FN5O5/c1-19-13-21-5-8-25(19)20(2)18-46-34(45)40-23-7-10-28(35(33(43)44)11-4-12-35)22(14-23)17-41(3)32(42)30(21)39-24-6-9-26-27(15-24)29(36)16-38-31(26)37/h5-10,13-16,20,30,39H,4,11-12,17-18H2,1-3H3,(H2,37,38)(H,40,45)(H,43,44)/t20-,30+/m0/s1
InChIKeyPROYMPSAMYSXNO-WENCNXQZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1COC(=O)Nc2ccc(c(CN(C)C(=O)[CH](Nc3ccc4c(N)ncc(F)c4c3)c5ccc1c(C)c5)c2)C6(CCC6)C(O)=O
ACDLabs 12.01C2(C(c4ccc(C(C)COC(Nc1ccc(c(c1)CN2C)C3(CCC3)C(O)=O)=O)c(c4)C)Nc5cc6c(cc5)c(ncc6F)N)=O
CACTVS 3.385C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c5ccc1c(C)c5)c2)C6(CCC6)C(O)=O
OpenEye OEToolkits 2.0.5Cc1cc2ccc1C(COC(=O)Nc3ccc(c(c3)CN(C(=O)C2Nc4ccc5c(c4)c(cnc5N)F)C)C6(CCC6)C(=O)O)C
OpenEye OEToolkits 2.0.5Cc1cc2ccc1[C@H](COC(=O)Nc3ccc(c(c3)CN(C(=O)[C@@H]2Nc4ccc5c(c4)c(cnc5N)F)C)C6(CCC6)C(=O)O)C
FormulaC35 H36 F N5 O5
Name1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid
ChEMBLCHEMBL3900166
DrugBank
ZINCZINC000584905119
PDB chain5l2y Chain H Residue 301 [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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PDB5l2y Synthesis and P1' SAR exploration of potent macrocyclic tissue factor-factor VIIa inhibitors.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		H57 K60A G97 T99 D189 S190 K192 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H41 K45 G85 T87 D186 S187 K189 S192 S211 W212 G213 G215
Annotation score1
Binding affinityMOAD: Ki=0.14nM
PDBbind-CN: -logKd/Ki=9.85,Ki=0.14nM
BindingDB: Ki=0.140000nM
Enzymatic activity
Enzyme Commision number 3.4.21.21: coagulation factor VIIa.
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:5l2y, PDBe:5l2y, PDBj:5l2y
PDBsum5l2y
PubMed27612545
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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