Structure of PDB 1lpg Chain B Binding Site BS02

Receptor Information
>1lpg Chain B (length=234) 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
GIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
Ligand information
Ligand IDIMA
InChIInChI=1S/C34H35N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1
InChIKeyUFKJQTGPBFWMGT-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341C[N+](C)(C)c1ccc(CNC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc5cccc(c5)C(N)=N)cc1
ACDLabs 10.04O=C(NCc1ccc(cc1)[N+](C)(C)C)c4cc3cc(OCc2ccccc2)ccc3n4Cc5cc(C(=[N@H])N)ccc5
OpenEye OEToolkits 1.5.0C[N+](C)(C)c1ccc(cc1)CNC(=O)c2cc3cc(ccc3n2Cc4cccc(c4)C(=N)N)OCc5ccccc5
FormulaC34 H36 N5 O2
Name[4-({[5-BENZYLOXY-1-(3-CARBAMIMIDOYL-BENZYL)-1H-INDOLE-2-CARBONYL]-AMINO}-METHYL)-PHENYL]-TRIMETHYL-AMMONIUM
ChEMBLCHEMBL1190476
DrugBankDB02269
ZINCZINC000003815595
PDB chain1lpg Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lpg Design and Quantitative Structure-Activity relationship of 3-amidinobenzyl-1H-indole-2-carboxamides as potent, nonchiral, and selective inhibitors of blood coagulation factor Xa.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 R143 E147 K148 F174 D189 A190 C191 Q192 S195 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 R132 E135 K136 F162 D179 A180 C181 Q182 S185 W205 G206 G208 C209
Annotation score1
Binding affinityMOAD: Ki=82nM
PDBbind-CN: -logKd/Ki=7.09,Ki=82nM
BindingDB: Ki=82nM
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:1lpg, PDBe:1lpg, PDBj:1lpg
PDBsum1lpg
PubMed12061878
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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