Structure of PDB 4btt Chain B Binding Site BS02

Receptor Information
>4btt 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 IDVYR
InChIInChI=1S/C28H33ClN4O7S2/c1-3-20-22(33-13-14-39-17-27(33)34)5-4-6-25(20)42(36,37)31-21(28(35)32-11-9-19(38-2)10-12-32)15-18-16-23(40-30-18)24-7-8-26(29)41-24/h4-8,16,19,21,31H,3,9-15,17H2,1-2H3/t21-/m0/s1
InChIKeyVOALXMVXTCHJGT-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1c(cccc1[S](=O)(=O)N[C@@H](Cc2cc(on2)c3sc(Cl)cc3)C(=O)N4CC[C@H](CC4)OC)N5CCOCC5=O
OpenEye OEToolkits 1.9.2CCc1c(cccc1S(=O)(=O)N[C@@H](Cc2cc(on2)c3ccc(s3)Cl)C(=O)N4CCC(CC4)OC)N5CCOCC5=O
ACDLabs 12.01Clc5sc(c1onc(c1)CC(C(=O)N2CCC(OC)CC2)NS(=O)(=O)c4cccc(N3C(=O)COCC3)c4CC)cc5
OpenEye OEToolkits 1.9.2CCc1c(cccc1S(=O)(=O)NC(Cc2cc(on2)c3ccc(s3)Cl)C(=O)N4CCC(CC4)OC)N5CCOCC5=O
CACTVS 3.385CCc1c(cccc1[S](=O)(=O)N[CH](Cc2cc(on2)c3sc(Cl)cc3)C(=O)N4CC[CH](CC4)OC)N5CCOCC5=O
FormulaC28 H33 Cl N4 O7 S2
NameN-[(S)-1-[5-(5-Chloro-thiophen-2-yl)-isoxazol-3-ylmethyl]-2-(4-methoxy-piperidin-1-yl)-2-oxo-ethyl]-2-ethyl-3-(3-oxo-morpholin-4-yl)-benzenesulfonamide
ChEMBLCHEMBL3091505
DrugBank
ZINCZINC000098209542
PDB chain4btt 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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PDB4btt 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.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		H57 Q61 Y99 F174 A190 Q192 V213 S214 W215 G216 G226 Y228
Binding residue
(residue number reindexed from 1)		H42 Q46 Y85 F162 A180 Q182 V203 S204 W205 G206 G216 Y218
Annotation score1
Binding affinityBindingDB: IC50=2.6nM
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:4btt, PDBe:4btt, PDBj:4btt
PDBsum4btt
PubMed24175584
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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