Structure of PDB 1iqm Chain A Binding Site BS02

Receptor Information
>1iqm 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 information
Ligand IDXMK
InChIInChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+
InChIKeyZOSSOFIFNGGDKG-GIJQJNRQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C=CS(=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4)Cl
CACTVS 3.341Clc1ccc(cc1)\C=C\[S](=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4
ACDLabs 10.04Clc1ccc(cc1)\C=C\S(=O)(=O)N4CCN(CC3CCN(c2ccncc2)CC3)CC4
CACTVS 3.341Clc1ccc(cc1)C=C[S](=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4
OpenEye OEToolkits 1.5.0c1cc(ccc1\C=C\S(=O)(=O)N2CCN(CC2)CC3CCN(CC3)c4ccncc4)Cl
FormulaC23 H29 Cl N4 O2 S
Name1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE
ChEMBL
DrugBankDB08746
ZINCZINC000058660877
PDB chain1iqm 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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PDB1iqm Autoproteolysis or Plasmin-Mediated Cleavage of Factor Xaalpha Exposes a Plasminogen Binding Site and Inhibits Coagulation
Resolution2.6 Å
Binding residue
(original residue number in PDB)		E97 T98 F174 D189 A190 C191 V213 W215 G218 C220 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		E83 T84 F162 D179 A180 C181 V203 W205 G208 C209 G216 I217 Y218
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1iqm, PDBe:1iqm, PDBj:1iqm
PDBsum1iqm
PubMed
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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