Structure of PDB 1ezq Chain A Binding Site BS02

Receptor Information
>1ezq Chain A (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 IDRPR
InChIInChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1
InChIKeyXFKVLKLCLYJKNF-MZNJEOGPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(Cc1cccc(c1)C(=N)N)C(=O)OC)NC(=O)c2ccc(cc2)c3cccc(c3)CN
CACTVS 3.341COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c2ccc(cc2)c3cccc(CN)c3
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](Cc1cccc(c1)C(=N)N)C(=O)OC)NC(=O)c2ccc(cc2)c3cccc(c3)CN
CACTVS 3.341COC(=O)[CH](Cc1cccc(c1)C(N)=N)[CH](C)NC(=O)c2ccc(cc2)c3cccc(CN)c3
ACDLabs 10.04O=C(OC)C(Cc1cc(C(=[N@H])N)ccc1)C(NC(=O)c3ccc(c2cccc(c2)CN)cc3)C
FormulaC27 H30 N4 O3
Name3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-CARBAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER;
RPR128515
ChEMBLCHEMBL48046
DrugBankDB04424
ZINCZINC000003815583
PDB chain1ezq Chain A Residue 265 [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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PDB1ezq Crystal structures of human factor Xa complexed with potent inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E97 Y99 E147 F174 D189 A190 C191 Q192 S195 W215 G216 E217 G219 C220
Binding residue
(residue number reindexed from 1)		E83 Y85 E135 F162 D179 A180 C181 Q182 S185 W205 G206 E207 G208 C209
Annotation score1
Binding affinityMOAD: Ki=0.9nM
PDBbind-CN: -logKd/Ki=9.05,Ki=0.9nM
BindingDB: Ki=0.9nM
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:1ezq, PDBe:1ezq, PDBj:1ezq
PDBsum1ezq
PubMed10966741
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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