Structure of PDB 3q3k Chain A Binding Site BS03

Receptor Information
>3q3k Chain A (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 IDD90
InChIInChI=1S/C23H20ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h2-7,10-11,25H,8-9,12H2,1H3,(H,26,30)(H,27,31)
InChIKeyHLZHKMHNSZRIOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN1CCc2c(sc(n2)C(=O)Nc3ccccc3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1
ACDLabs 12.01Clc1cc2cc(nc2cc1)C(=O)Nc3ccccc3NC(=O)c4nc5c(s4)CN(CC5)C
CACTVS 3.370CN1CCc2nc(sc2C1)C(=O)Nc3ccccc3NC(=O)c4[nH]c5ccc(Cl)cc5c4
OpenEye OEToolkits 1.7.0C[N@@]1CCc2c(sc(n2)C(=O)Nc3ccccc3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1
FormulaC23 H20 Cl N5 O2 S
NameN-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
ChEMBLCHEMBL1761615
DrugBank
ZINCZINC000071329918
PDB chain3q3k Chain A Residue 700 [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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PDB3q3k Design, synthesis and SAR of novel ethylenediamine and phenylenediamine derivatives as factor Xa inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T98 Y99 F174 D189 A190 Q192 V213 W215 G216 G218 C220 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		T84 Y85 F162 D179 A180 Q182 V203 W205 G206 G208 C209 G216 I217 Y218
Annotation score1
Binding affinityMOAD: ic50=7.4nM
PDBbind-CN: -logKd/Ki=8.13,IC50=7.4nM
BindingDB: IC50=7.4nM
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:3q3k, PDBe:3q3k, PDBj:3q3k
PDBsum3q3k
PubMed21345673
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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