Structure of PDB 4zha Chain A Binding Site BS03

Receptor Information
>4zha 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 ID4O5
InChIInChI=1S/C18H15ClFN3O4S2/c1-21-17(24)11-2-4-15(13(20)10-11)23-8-6-14(18(23)25)22-29(26,27)9-7-12-3-5-16(19)28-12/h2-10,14,22H,1H3,(H,21,24)/b9-7+/t14-/m0/s1
InChIKeyAJYGFYXIRNIYPA-KGXGESDWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CNC(=O)c1ccc(c(c1)F)N2C=CC(C2=O)NS(=O)(=O)C=Cc3ccc(s3)Cl
ACDLabs 12.01CNC(c3ccc(N2C=CC(NS(\C=C\c1ccc(Cl)s1)(=O)=O)C2=O)c(F)c3)=O
CACTVS 3.385CNC(=O)c1ccc(N2C=C[CH](N[S](=O)(=O)C=Cc3sc(Cl)cc3)C2=O)c(F)c1
OpenEye OEToolkits 1.9.2CNC(=O)c1ccc(c(c1)F)N2C=C[C@@H](C2=O)NS(=O)(=O)/C=C/c3ccc(s3)Cl
CACTVS 3.385CNC(=O)c1ccc(N2C=C[C@H](N[S](=O)(=O)\C=C\c3sc(Cl)cc3)C2=O)c(F)c1
FormulaC18 H15 Cl F N3 O4 S2
Name4-[(3S)-3-({[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}amino)-2-oxo-2,3-dihydro-1H-pyrrol-1-yl]-3-fluoro-N-methylbenzamide
ChEMBL
DrugBank
ZINCZINC000263620238
PDB chain4zha Chain A Residue 303 [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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PDB4zha Factor Xa complex with GTC000102
Resolution1.86 Å
Binding residue
(original residue number in PDB)		Y99 F174 A190 Q192 V213 W215 G216 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		Y85 F162 A180 Q182 V203 W205 G206 G216 I217 Y218
Annotation score1
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:4zha, PDBe:4zha, PDBj:4zha
PDBsum4zha
PubMed
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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