Structure of PDB 3sw2 Chain B Binding Site BS01

Receptor Information
>3sw2 Chain B (length=233) 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
GIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMK
Ligand information
Ligand IDFI1
InChIInChI=1S/C28H29ClN4O5S/c29-22-8-6-20-13-23(9-7-19(20)12-22)39(37,38)30-24-3-2-10-31(28(24)36)17-27(35)32-14-18-11-21(16-32)25-4-1-5-26(34)33(25)15-18/h1,4-9,12-13,18,21,24,30H,2-3,10-11,14-17H2/t18-,21+,24-/m0/s1
InChIKeyFLGSVBQCPOVGER-VNZMSGEBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NC3CCCN(C3=O)CC(=O)N4CC5CC(C4)C6=CC=CC(=O)N6C5
CACTVS 3.370Clc1ccc2cc(ccc2c1)[S](=O)(=O)N[CH]3CCCN(CC(=O)N4C[CH]5C[CH](C4)C6=CC=CC(=O)N6C5)C3=O
ACDLabs 12.01Clc2ccc1cc(ccc1c2)S(=O)(=O)NC3C(=O)N(CCC3)CC(=O)N6CC5CN4C(=O)C=CC=C4C(C5)C6
OpenEye OEToolkits 1.7.2c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N[C@H]3CCCN(C3=O)CC(=O)N4C[C@@H]5C[C@H](C4)C6=CC=CC(=O)N6C5
CACTVS 3.370Clc1ccc2cc(ccc2c1)[S](=O)(=O)N[C@H]3CCCN(CC(=O)N4C[C@@H]5C[C@H](C4)C6=CC=CC(=O)N6C5)C3=O
FormulaC28 H29 Cl N4 O5 S
Name6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide
ChEMBLCHEMBL1923468
DrugBank
ZINCZINC000073196564
PDB chain3sw2 Chain B Residue 1 [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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PDB3sw2 Arylsulfonamidopiperidone derivatives as a novel class of factor Xa inhibitors.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 F174 A190 Q192 V213 W215 G216 G218 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 F162 A180 Q182 V203 W205 G206 G208 G216 I217 Y218
Annotation score1
Binding affinityMOAD: Ki=4.71nM
PDBbind-CN: -logKd/Ki=8.33,Ki=4.71nM
BindingDB: IC50=13nM,Ki=4.71nM
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:3sw2, PDBe:3sw2, PDBj:3sw2
PDBsum3sw2
PubMed22041058
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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