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Receptor Information

>1iqn 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

XMC

InChI

InChI=1S/C30H34ClN5O5S/c31-25-3-1-24-18-27(4-2-23(24)17-25)42(39,40)35-20-28(30(38)34-13-15-41-16-14-34)36(29(37)21-35)19-22-7-11-33(12-8-22)26-5-9-32-10-6-26/h1-6,9-10,17-18,22,28H,7-8,11-16,19-21H2/t28-/m1/s1

InChIKey

CJERKHNRUGRCIY-MUUNZHRXSA-N

SMILES

Software	SMILES
CACTVS 3.341	Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[C@@H](N(CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CCOCC6
CACTVS 3.341	Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[CH](N(CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CCOCC6
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3C[C@@H](N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C(=O)N6CCOCC6
ACDLabs 10.04	O=C(N1CCOCC1)C4N(C(=O)CN(S(=O)(=O)c3cc2ccc(Cl)cc2cc3)C4)CC6CCN(c5ccncc5)CC6
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CC(N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C(=O)N6CCOCC6

Formula

C30 H34 Cl N5 O5 S

Name

4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINYL]CARBONYL]MORPHOLINE

PDB chain

1iqn 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	1iqn 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)	E97 T98 F174 D189 A190 C191 Q192 V213 W215 G216 E217 G218 C220 G226 Y228
Binding residue (residue number reindexed from 1)	E83 T84 F162 D179 A180 C181 Q182 V203 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:1iqn, PDBe:1iqn, PDBj:1iqn
PDBsum	1iqn
PubMed
UniProt	P00742\|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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Structure of PDB 1iqn Chain A Binding Site BS02