Structure of PDB 3cen Chain A Binding Site BS01

Receptor Information
>3cen 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 IDFXA
InChIInChI=1S/C23H17ClN4O4S/c24-17-10-13-21(25-15-17)27-33(31,32)20-6-2-1-5-19(20)26-23(30)16-8-11-18(12-9-16)28-14-4-3-7-22(28)29/h1-15H,(H,25,27)(H,26,30)
InChIKeyMIJGLXFQYBTIFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)NC(=O)c2ccc(cc2)N3C=CC=CC3=O)S(=O)(=O)Nc4ccc(cn4)Cl
CACTVS 3.341Clc1ccc(N[S](=O)(=O)c2ccccc2NC(=O)c3ccc(cc3)N4C=CC=CC4=O)nc1
ACDLabs 10.04Clc1ccc(nc1)NS(=O)(=O)c2ccccc2NC(=O)c3ccc(cc3)N4C=CC=CC4=O
FormulaC23 H17 Cl N4 O4 S
NameN-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE;
N-{2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl}-4-(2-oxopyridin-1(2H)-yl)benzamide
ChEMBLCHEMBL402761
DrugBankDB07800
ZINCZINC000024974122
PDB chain3cen Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cen Structure-Activity Relationships of Anthranilamide-Based Factor Xa Inhibitors Containing Piperidinone and Pyridinone P4 Moieties
Resolution1.6 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 F174 A190 C191 Q192 V213 W215 G216 G218 C220 I227 Y228
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 F162 A180 C181 Q182 V203 W205 G206 G208 C209 I217 Y218
Annotation score1
Binding affinityMOAD: Ki=5.5nM
PDBbind-CN: -logKd/Ki=8.26,Ki=5.5nM
BindingDB: Ki=5.5nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3cen, PDBe:3cen, PDBj:3cen
PDBsum3cen
PubMed18424044
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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