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Receptor Information

>2ei8 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 ID

DT8

InChI

InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1

InChIKey

SZBHQQIIGORYND-ADLFWFRXSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CN1CCc2c(sc(n2)C(=O)NC3CC(CCC3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C(=O)N(C)C)C1
CACTVS 3.341	CN1CCc2nc(sc2C1)C(=O)N[CH]3C[CH](CC[CH]3NC(=O)c4[nH]c5ccc(Cl)cc5c4)C(=O)N(C)C
ACDLabs 10.04	Clc1cc2cc(nc2cc1)C(=O)NC5CCC(C(=O)N(C)C)CC5NC(=O)c3nc4c(s3)CN(CC4)C
OpenEye OEToolkits 1.5.0	C[N@@]1CCc2c(sc(n2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C(=O)N(C)C)C1
CACTVS 3.341	CN1CCc2nc(sc2C1)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4[nH]c5ccc(Cl)cc5c4)C(=O)N(C)C

Formula

C26 H31 Cl N6 O3 S

Name

N-((1R,2S,5S)-2-(5-CHLORO-1H-INDOLE-2-CARBOXAMIDO)-5-(DIMETHYLCARBAMOYL)CYCLOHEXYL)-5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDINE-2-CARBOXAMIDE;
(1S,2R,4S)-N1-[(5-CHLOROINDOL-2-YL)CARBONYL]-4-(N,N-DIMETHYLCARBAMOYL)-N2-[(5-METHYL-4,5,6,7-TETRAHYDROTHIAZOLO[5,4-C]PYRIDIN-2-YL)CARBONYL]-1,2-CYCLOHEXANEDIAMINE

PDB chain

2ei8 Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2ei8 Discovery of N-{(1R,2S,5S)-2-{[(5-Chloroindol-2-yl)carbonyl]amino}-5-[(dimethylamino)carbonyl]cyclohexyl}-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamide hydrochloride: A Novel, Potent and Orally Active Direct Inhibitor of Factor Xa
Resolution	2.1 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 score	1
Binding affinity	BindingDB: IC50=2.3nM,Ki=2.85nM

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.

	Molecular Function
GO:0004252	serine-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:2ei8, PDBe:2ei8, PDBj:2ei8
PDBsum	2ei8
PubMed
UniProt	P00742\|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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Structure of PDB 2ei8 Chain A Binding Site BS03