Structure of PDB 2xbw Chain A Binding Site BS01

Receptor Information
>2xbw 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 ID455
InChIInChI=1S/C23H21ClFN5O5S/c24-14-4-6-15(7-5-14)27-22(32)17-12-29(36(26,34)35)13-18(17)23(33)28-20-9-8-16(11-19(20)25)30-10-2-1-3-21(30)31/h1-11,17-18H,12-13H2,(H,27,32)(H,28,33)(H2,26,34,35)/t17-,18-/m0/s1
InChIKeyGYWPDZGVFZEVMA-ROUUACIJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1cc(ccc1NC(=O)C2CN(CC2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)S(=O)(=O)N)Cl
CACTVS 3.352N[S](=O)(=O)N1C[CH]([CH](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4
ACDLabs 10.04O=C(Nc2ccc(N1C=CC=CC1=O)cc2F)C4C(C(=O)Nc3ccc(Cl)cc3)CN(S(=O)(=O)N)C4
CACTVS 3.352N[S](=O)(=O)N1C[C@@H]([C@H](C1)C(=O)Nc2ccc(cc2F)N3C=CC=CC3=O)C(=O)Nc4ccc(Cl)cc4
OpenEye OEToolkits 1.6.1c1cc(ccc1NC(=O)[C@H]2C[N@@](C[C@@H]2C(=O)Nc3ccc(cc3F)N4C=CC=CC4=O)S(=O)(=O)N)Cl
FormulaC23 H21 Cl F N5 O5 S
Name(3R,4R)-1-SULFAMOYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}
ChEMBLCHEMBL1221627
DrugBank
ZINCZINC000058592887
PDB chain2xbw Chain A Residue 1245 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xbw 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.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 K148 F174 D189 A190 Q192 V213 W215 G216 G218 C220 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 K136 F162 D179 A180 Q182 V203 W205 G206 G208 C209 G216 I217 Y218
Annotation score1
Binding affinityMOAD: Ki=0.01uM
PDBbind-CN: -logKd/Ki=8.00,Ki=10nM
BindingDB: Ki=10nM
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:2xbw, PDBe:2xbw, PDBj:2xbw
PDBsum2xbw
PubMed20650636
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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