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Receptor Information

>1iqg 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

XME

InChI

InChI=1S/C26H28ClN5O4S/c27-22-3-1-21-16-24(4-2-20(21)15-22)37(35,36)32-14-13-31(25(33)17-32)19-26(18-29-34)7-11-30(12-8-26)23-5-9-28-10-6-23/h1-6,9-10,15-16,18,34H,7-8,11-14,17,19H2/b29-18+

InChIKey

UELXXBOTHARRQL-RDRPBHBLSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3CCN(C(=O)C3)CC4(CCN(CC4)c5ccncc5)C=NO
ACDLabs 10.04	Clc2ccc1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5(\C=N\O)CCN(c4ccncc4)CC5
CACTVS 3.341	O/N=C/C1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
CACTVS 3.341	ON=CC1(CCN(CC1)c2ccncc2)CN3CCN(CC3=O)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(=O)C3)CC4(CCN(CC4)c5ccncc5)C=NO

Formula

C26 H28 Cl N5 O4 S

Name

4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[4-HYDROXYIMINOMETHYL-1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE

PDB chain

1iqg 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	1iqg Autoproteolysis or Plasmin-Mediated Cleavage of Factor Xaalpha Exposes a Plasminogen Binding Site and Inhibits Coagulation
Resolution	2.6 Å
Binding residue (original residue number in PDB)	T98 Y99 F174 D189 A190 C191 Q192 W215 G216 E217 G218 C220 G226 Y228
Binding residue (residue number reindexed from 1)	T84 Y85 F162 D179 A180 C181 Q182 W205 G206 E207 G208 C209 G216 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:1iqg, PDBe:1iqg, PDBj:1iqg
PDBsum	1iqg
PubMed
UniProt	P00742\|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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Structure of PDB 1iqg Chain A Binding Site BS02