Structure of PDB 1iqk Chain A Binding Site BS02

Receptor Information
>1iqk 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 IDXMI
InChIInChI=1S/C25H27ClN4O3S/c26-22-3-1-21-16-24(4-2-20(21)15-22)34(32,33)30-14-13-29(25(31)18-30)17-19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,15-16,19H,7-8,11-14,17-18H2
InChIKeyBKWIJYNQPXKNMH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc2ccc1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5CCN(c4ccncc4)CC5
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(=O)C3)CC4CCN(CC4)c5ccncc5
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3CCN(C(=O)C3)CC4CCN(CC4)c5ccncc5
CACTVS 3.341Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3CCN(CC4CCN(CC4)c5ccncc5)C(=O)C3
FormulaC25 H27 Cl N4 O3 S
Name4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
ChEMBL
DrugBank
ZINCZINC000000592853
PDB chain1iqk Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1iqk Autoproteolysis or Plasmin-Mediated Cleavage of Factor Xaalpha Exposes a Plasminogen Binding Site and Inhibits Coagulation
Resolution3.2 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 F174 Q192 W215 G216 G218 C220 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 F162 Q182 W205 G206 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1iqk, PDBe:1iqk, PDBj:1iqk
PDBsum1iqk
PubMed
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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