Structure of PDB 1fjs Chain A Binding Site BS02

Receptor Information
>1fjs Chain A (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRF
KVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITF
RMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPY
VDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVT
GIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
Ligand information
Ligand IDZ34
InChIInChI=1S/C25H24F2N6O5/c1-32-9-8-30-23(32)14-4-3-5-15(10-14)37-24-19(26)21(33(2)12-18(35)36)20(27)25(31-24)38-17-11-13(22(28)29)6-7-16(17)34/h3-7,10-11,34H,8-9,12H2,1-2H3,(H3,28,29)(H,35,36)
InChIKeyNPNSVNGQJGRSNR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(c(c1)Oc2c(c(c(c(n2)Oc3cccc(c3)C4=NCCN4C)F)N(C)CC(=O)O)F)O)/N
CACTVS 3.341CN1CCN=C1c2cccc(Oc3nc(Oc4cc(ccc4O)C(N)=N)c(F)c(N(C)CC(O)=O)c3F)c2
ACDLabs 10.04O=C(O)CN(c2c(F)c(nc(Oc1cc(C(=[N@H])N)ccc1O)c2F)Oc4cc(C3=NCCN3C)ccc4)C
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(c(c1)Oc2c(c(c(c(n2)Oc3cccc(c3)C4=NCCN4C)F)N(C)CC(=O)O)F)O)N
FormulaC25 H24 F2 N6 O5
NameN-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-3,5-DIFLUORO-6-[3-(4,5-DIHYDRO-1-METHYL-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDIN-4-YL]-N-METHYLGLYCINE
ChEMBLCHEMBL73193
DrugBank
ZINCZINC000001902827
PDB chain1fjs Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fjs Preparation, characterization, and the crystal structure of the inhibitor ZK-807834 (CI-1031) complexed with factor Xa.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		E97 T98 F174 D189 A190 C191 Q192 S195 V213 W215 G216 G218 C220
Binding residue
(residue number reindexed from 1)		E83 T84 F162 D179 A180 C181 Q182 S185 V203 W205 G206 G208 C209
Annotation score1
Binding affinityMOAD: Ki=0.11nM
PDBbind-CN: -logKd/Ki=9.96,Ki=0.11nM
BindingDB: Ki=0.11nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H42 D88 Q182 G183 D184 S185 G186
Enzyme Commision number 3.4.21.6: coagulation factor Xa.
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:1fjs, PDBe:1fjs, PDBj:1fjs
PDBsum1fjs
PubMed11027132
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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