Structure of PDB 4btu Chain B Binding Site BS02

Receptor Information
>4btu Chain B (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 ID6XS
InChIInChI=1S/C24H28Cl2FN5O5S2/c1-30-8-10-31(11-9-30)24(35)16(14-28-23(34)18-5-6-20(25)38-18)29-39(36,37)19-13-15(27)12-17(22(19)26)32-7-3-2-4-21(32)33/h5-6,12-13,16,29H,2-4,7-11,14H2,1H3,(H,28,34)/t16-/m0/s1
InChIKeyPVTLJXXAPWJMAT-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)C(CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cc(cc(c3Cl)N4CCCCC4=O)F
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)[C@H](CNC(=O)c2ccc(s2)Cl)NS(=O)(=O)c3cc(cc(c3Cl)N4CCCCC4=O)F
ACDLabs 12.01O=C(NCC(C(=O)N1CCN(C)CC1)NS(=O)(=O)c3cc(F)cc(N2C(=O)CCCC2)c3Cl)c4sc(Cl)cc4
CACTVS 3.385CN1CCN(CC1)C(=O)[CH](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cc(F)cc(N4CCCCC4=O)c3Cl
CACTVS 3.385CN1CCN(CC1)C(=O)[C@H](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cc(F)cc(N4CCCCC4=O)c3Cl
FormulaC24 H28 Cl2 F N5 O5 S2
Name5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-chloro-5-fluoro-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-amide
ChEMBLCHEMBL3091502
DrugBank
ZINCZINC000098208556
PDB chain4btu Chain B Residue 1246 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4btu 5-Chlorothiophene-2-Carboxylic Acid [(S)-2-[2-Methyl-3-(2-Oxopyrrolidin-1-Yl)Benzenesulfonylamino]-3-(4-Methylpiperazin-1-Yl)-3-Oxopropyl]Amide (Sar107375), a Selective and Potent Orally Active Dual Thrombin and Factor Xa Inhibitor.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		Y99 F174 A190 Q192 V213 W215 G216 G219 C220 Y228
Binding residue
(residue number reindexed from 1)		Y85 F162 A180 Q182 V203 W205 G206 G208 C209 Y218
Annotation score1
Binding affinityMOAD: ic50=0.5nM
PDBbind-CN: -logKd/Ki=9.30,IC50=0.5nM
BindingDB: IC50=0.500000nM
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:4btu, PDBe:4btu, PDBj:4btu
PDBsum4btu
PubMed24175584
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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