Structure of PDB 1mq5 Chain A Binding Site BS02

Receptor Information
>1mq5 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 IDXLC
InChIInChI=1S/C24H23Cl3N4O2S/c1-30-8-10-31(11-9-30)13-15-14-34-22(21(15)27)24(33)29-20-7-4-17(26)12-19(20)23(32)28-18-5-2-16(25)3-6-18/h2-7,12,14H,8-11,13H2,1H3,(H,28,32)(H,29,33)
InChIKeyFIZKTFMGWNHPMZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1CCN(CC1)Cc2csc(c2Cl)C(=O)Nc3ccc(cc3C(=O)Nc4ccc(cc4)Cl)Cl
CACTVS 3.341CN1CCN(CC1)Cc2csc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc4ccc(Cl)cc4)c2Cl
ACDLabs 10.04Clc1ccc(cc1)NC(=O)c2cc(Cl)ccc2NC(=O)c3scc(c3Cl)CN4CCN(C)CC4
FormulaC24 H23 Cl3 N4 O2 S
Name3-CHLORO-N-[4-CHLORO-2-[[(4-CHLOROPHENYL)AMINO]CARBONYL]PHENYL]-4-[(4-METHYL-1-PIPERAZINYL)METHYL]-2-THIOPHENECARBOXAMIDE
ChEMBLCHEMBL227121
DrugBank
ZINCZINC000021289563
PDB chain1mq5 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

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PDB1mq5 Crystal Structures of Two Potent Nonamidine Inhibitors Bound to Factor Xa
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K96 E97 Y99 R143 E146 F174 D189 A190 V213 W215 G216 E217 G218 C220 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		K82 E83 Y85 R132 E135 F162 D179 A180 V203 W205 G206 E207 G208 C209 G216 I217 Y218
Annotation score1
Binding affinityMOAD: Ki=1nM
PDBbind-CN: -logKd/Ki=9.00,Ki=1nM
BindingDB: Ki=0.76nM
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
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Biological Process
External links
PDB RCSB:1mq5, PDBe:1mq5, PDBj:1mq5
PDBsum1mq5
PubMed12501180
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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