Structure of PDB 2ei7 Chain A Binding Site BS03

Receptor Information
>2ei7 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 IDD93
InChIInChI=1S/C23H26ClN5O2S/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/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/t16-,17-/m1/s1
InChIKeyARPFWVKYXJZULB-IAGOWNOFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CCc2c(sc(n2)C(=O)NC3CCCCC3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1
CACTVS 3.341CN1CCc2nc(sc2C1)C(=O)N[CH]3CCCC[CH]3NC(=O)c4[nH]c5ccc(Cl)cc5c4
ACDLabs 10.04Clc1cc2cc(nc2cc1)C(=O)NC5CCCCC5NC(=O)c3nc4c(s3)CN(CC4)C
CACTVS 3.341CN1CCc2nc(sc2C1)C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c4[nH]c5ccc(Cl)cc5c4
OpenEye OEToolkits 1.5.0C[N@@]1CCc2c(sc(n2)C(=O)N[C@@H]3CCCC[C@H]3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1
FormulaC23 H26 Cl N5 O2 S
NameN-((1R,2R)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE;
TRANS-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE
ChEMBLCHEMBL391805
DrugBankDB07630
ZINCZINC000016051976
PDB chain2ei7 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2ei7 Cycloalkanediamine derivatives as novel blood coagulation factor Xa inhibitors
Resolution2.3 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=16nM
BindingDB: IC50=13nM
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:2ei7, PDBe:2ei7, PDBj:2ei7
PDBsum2ei7
PubMed
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

[Back to BioLiP]