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Receptor Information

>1iqi Chain A (length=235) 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
GIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKTR

Ligand ID

XMG

InChI

InChI=1S/C26H29ClN4O4S/c27-22-3-1-21-16-24(4-2-20(21)15-22)36(34,35)31-14-13-30(25(18-31)26(32)33)17-19-7-11-29(12-8-19)23-5-9-28-10-6-23/h1-6,9-10,15-16,19,25H,7-8,11-14,17-18H2,(H,32,33)/t25-/m0/s1

InChIKey

QLUPDKQDBWRPGQ-VWLOTQADSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@@]3CC[N@]([C@@H](C3)C(=O)O)CC4CCN(CC4)c5ccncc5
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(C3)C(=O)O)CC4CCN(CC4)c5ccncc5
CACTVS 3.341	OC(=O)[CH]1CN(CCN1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
CACTVS 3.341	OC(=O)[C@@H]1CN(CCN1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
ACDLabs 10.04	Clc2ccc1cc(ccc1c2)S(=O)(=O)N5CC(C(=O)O)N(CC4CCN(c3ccncc3)CC4)CC5

Formula

C26 H29 Cl N4 O4 S

Name

4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL] METHYL]-2-PIPERAZINECARBOXYLIC ACID

PDB chain

1iqi Chain A Residue 401 [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	1iqi Autoproteolysis or Plasmin-Mediated Cleavage of Factor Xaalpha Exposes a Plasminogen Binding Site and Inhibits Coagulation
Resolution	2.9 Å
Binding residue (original residue number in PDB)	Y99 F174 D189 A190 C191 Q192 W215 G216 G218 C220 G226 I227 Y228
Binding residue (residue number reindexed from 1)	Y85 F162 D179 A180 C181 Q182 W205 G206 G208 C209 G216 I217 Y218
Annotation score	1

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:1iqi, PDBe:1iqi, PDBj:1iqi
PDBsum	1iqi
PubMed
UniProt	P00742\|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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Structure of PDB 1iqi Chain A Binding Site BS02