Structure of PDB 1iqf Chain A Binding Site BS02

Receptor Information
>1iqf 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 IDXMD
InChIInChI=1S/C28H31ClN4O5S/c1-2-38-28(35)26-18-32(39(36,37)25-6-4-21-15-23(29)5-3-22(21)16-25)19-27(34)33(26)17-20-9-13-31(14-10-20)24-7-11-30-12-8-24/h3-8,11-12,15-16,20,26H,2,9-10,13-14,17-19H2,1H3/t26-/m1/s1
InChIKeyBVVKZWAFUVRXPJ-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)C1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3)S(=O)(=O)c4ccc5cc(ccc5c4)Cl
CACTVS 3.341CCOC(=O)[CH]1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
OpenEye OEToolkits 1.5.0CCOC(=O)[C@H]1C[N@](CC(=O)N1CC2CCN(CC2)c3ccncc3)S(=O)(=O)c4ccc5cc(ccc5c4)Cl
ACDLabs 10.04Clc2ccc1cc(ccc1c2)S(=O)(=O)N3CC(C(=O)OCC)N(C(=O)C3)CC5CCN(c4ccncc4)CC5
CACTVS 3.341CCOC(=O)[C@H]1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
FormulaC28 H31 Cl N4 O5 S
Name(2R)-4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER
ChEMBL
DrugBank
ZINCZINC000003981151
PDB chain1iqf 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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PDB1iqf 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)		T98 F174 D189 A190 C191 Q192 W215 G216 E217 G218 C220 R222 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		T84 F162 D179 A180 C181 Q182 W205 G206 E207 G208 C209 R211 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:1iqf, PDBe:1iqf, PDBj:1iqf
PDBsum1iqf
PubMed
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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