Structure of PDB 2q1j Chain A Binding Site BS02

Receptor Information
>2q1j 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 IDFXI
InChIInChI=1S/C28H29ClFN3O4S/c1-3-4-17-33(27(35)31-21-12-10-20(29)11-13-21)28(15-16-28)26(34)32-24-14-9-19(18-23(24)30)22-7-5-6-8-25(22)38(2,36)37/h5-14,18H,3-4,15-17H2,1-2H3,(H,31,35)(H,32,34)
InChIKeyYZDZQPIVASXYKY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Nc2ccc(c1ccccc1S(=O)(=O)C)cc2F)C4(N(C(=O)Nc3ccc(Cl)cc3)CCCC)CC4
OpenEye OEToolkits 1.5.0CCCCN(C(=O)Nc1ccc(cc1)Cl)C2(CC2)C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)C
CACTVS 3.341CCCCN(C(=O)Nc1ccc(Cl)cc1)C2(CC2)C(=O)Nc3ccc(cc3F)c4ccccc4[S](C)(=O)=O
FormulaC28 H29 Cl F N3 O4 S
Name1-(butyl{[(4-chlorophenyl)amino]carbonyl}amino)-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarboxamide
ChEMBL
DrugBank
ZINCZINC000016052412
PDB chain2q1j Chain A Residue 801 [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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PDB2q1j The Discovery of Glycine and Related Amino Acid-Based Factor Xa Inhibitors
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 E147 F174 A190 Q192 V213 W215 G216 G219 C220 Y228
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 E135 F162 A180 Q182 V203 W205 G206 G208 C209 Y218
Annotation score1
Binding affinityMOAD: ic50=0.0008uM
PDBbind-CN: -logKd/Ki=9.10,IC50=0.8nM
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
View graph for
Biological Process
External links
PDB RCSB:2q1j, PDBe:2q1j, PDBj:2q1j
PDBsum2q1j
PubMed16529937
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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