Structure of PDB 2xc0 Chain A Binding Site BS01

Receptor Information
>2xc0 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 ID8NC
InChIInChI=1S/C25H24F2N4O6S/c1-37-22-9-6-15(11-20(22)27)28-24(33)17-13-30(38(2,35)36)14-18(17)25(34)29-21-8-7-16(12-19(21)26)31-10-4-3-5-23(31)32/h3-12,17-18H,13-14H2,1-2H3,(H,28,33)(H,29,34)/t17-,18-/m0/s1
InChIKeyJORQWQCWRYRBEL-ROUUACIJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1COc1ccc(cc1F)NC(=O)[C@H]2C[N@@](C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)S(=O)(=O)C
CACTVS 3.352COc1ccc(NC(=O)[CH]2CN(C[CH]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)[S](C)(=O)=O)cc1F
CACTVS 3.352COc1ccc(NC(=O)[C@H]2CN(C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)[S](C)(=O)=O)cc1F
ACDLabs 10.04O=C(Nc2ccc(N1C=CC=CC1=O)cc2F)C4C(C(=O)Nc3ccc(OC)c(F)c3)CN(S(=O)(=O)C)C4
OpenEye OEToolkits 1.6.1COc1ccc(cc1F)NC(=O)C2CN(CC2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)S(=O)(=O)C
FormulaC25 H24 F2 N4 O6 S
Name(3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(3-FLUORO-4-METHOXY-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
ChEMBLCHEMBL1222019
DrugBank
ZINCZINC000058592086
PDB chain2xc0 Chain A Residue 1246 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xc0 Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 E147 F174 A190 V213 S214 W215 G216 G218 C220 G226 Y228
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 E135 F162 A180 V203 S204 W205 G206 G208 C209 G216 Y218
Annotation score1
Binding affinityMOAD: Ki=0.192uM
PDBbind-CN: -logKd/Ki=6.72,Ki=192nM
BindingDB: Ki=192nM
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:2xc0, PDBe:2xc0, PDBj:2xc0
PDBsum2xc0
PubMed20650636
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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