Structure of PDB 1f0u Chain A Binding Site BS02

Receptor Information
>1f0u Chain A (length=223) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
AYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGVYTKVCNYVSWIKQTIASN
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 chain1f0u Chain A Residue 501 [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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PDB1f0u Crystal structures of human factor Xa complexed with potent inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N97 D189 S190 C191 Q192 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		N79 D171 S172 C173 Q174 W193 G194 G196 C197
Annotation score1
Binding affinityMOAD: Ki=69nM
PDBbind-CN: -logKd/Ki=7.16,Ki=69nM
BindingDB: Ki=69nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H40 D84 Q174 G175 D176 S177 G178
Enzyme Commision number 3.4.21.4: trypsin.
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:1f0u, PDBe:1f0u, PDBj:1f0u
PDBsum1f0u
PubMed10966741
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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