Structure of PDB 2cji Chain A Binding Site BS02

Receptor Information
>2cji 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 IDGSK
InChIInChI=1S/C21H24ClN3O5S/c1-14(20(26)24-8-10-30-11-9-24)25-7-6-19(21(25)27)23-31(28,29)18-5-3-15-12-17(22)4-2-16(15)13-18/h2-5,12-14,19,23H,6-11H2,1H3/t14-,19-/m0/s1
InChIKeyICLOZQFWTRAYPX-LIRRHRJNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](N1CC[CH](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCOCC4
ACDLabs 10.04O=C(N1CCOCC1)C(N4C(=O)C(NS(=O)(=O)c3cc2ccc(Cl)cc2cc3)CC4)C
CACTVS 3.341C[C@H](N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c3ccc4cc(ccc4c3)Cl
FormulaC21 H24 Cl N3 O5 S
Name6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE
ChEMBLCHEMBL385587
DrugBankDB07847
ZINCZINC000014950061
PDB chain2cji Chain A Residue 1246 [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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PDB2cji Design and Synthesis of Orally Active Pyrrolidin-2-One-Based Factor Xa Inhibitors
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E97 T98 A190 Q192 W215 G216 G219 C220 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		E83 T84 A180 Q182 W205 G206 G208 C209 G216 I217 Y218
Annotation score1
Binding affinityMOAD: Ki=6nM
PDBbind-CN: -logKd/Ki=8.22,Ki=6nM
BindingDB: Ki=6nM
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:2cji, PDBe:2cji, PDBj:2cji
PDBsum2cji
PubMed16697194
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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