Structure of PDB 1mq6 Chain A Binding Site BS02

Receptor Information
>1mq6 Chain A (length=233) 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
GIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMK
Ligand information
Ligand IDXLD
InChIInChI=1S/C23H20Cl3N5O4S/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)
InChIKeyFBXIHZSULWMHJY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(Cc1csc(c1Cl)C(=O)Nc2c(cc(cc2OC)Cl)C(=O)Nc3ccc(cn3)Cl)C4=NCCO4
CACTVS 3.341COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c3scc(CN(C)C4=NCCO4)c3Cl
ACDLabs 10.04Clc1c(scc1CN(C2=NCCO2)C)C(=O)Nc4c(C(=O)Nc3ncc(Cl)cc3)cc(Cl)cc4OC
FormulaC23 H20 Cl3 N5 O4 S
Name3-CHLORO-N-[4-CHLORO-2-[[(5-CHLORO-2-PYRIDINYL)AMINO]CARBONYL]-6-METHOXYPHENYL]-4-[[(4,5-DIHYDRO-2-OXAZOLYL)METHYLAMINO]METHYL]-2-THIOPHENECARBOXAMIDE
ChEMBLCHEMBL173994
DrugBank
ZINCZINC000001493808
PDB chain1mq6 Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1mq6 Crystal Structures of Two Potent Nonamidine Inhibitors Bound to Factor Xa
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E97 Y99 E146 F174 D189 A190 Q192 V213 W215 G216 G218 C220 G226 Y228
Binding residue
(residue number reindexed from 1)		E83 Y85 E135 F162 D179 A180 Q182 V203 W205 G206 G208 C209 G216 Y218
Annotation score1
Binding affinityMOAD: Ki=7pM
PDBbind-CN: -logKd/Ki=11.15,Ki=7pM
BindingDB: Ki=0.007nM
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:1mq6, PDBe:1mq6, PDBj:1mq6
PDBsum1mq6
PubMed12501180
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

[Back to BioLiP]