Structure of PDB 1eb2 Chain A Binding Site BS02

Receptor Information
>1eb2 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 IDBPO
InChIInChI=1S/C28H28N4O3/c29-26(30)22-12-7-13-23(18-22)27(34)31-24(19-8-3-1-4-9-19)28(35)32-16-14-21(15-17-32)25(33)20-10-5-2-6-11-20/h1-13,18,21,24H,14-17H2,(H3,29,30)(H,31,34)/t24-/m1/s1
InChIKeySEXVRUMCMJFNTJ-XMMPIXPASA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(N2CCC(C(=O)c1ccccc1)CC2)C(c3ccccc3)NC(=O)c4cccc(C(=[N@H])N)c4
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)C(=O)NC(c2ccccc2)C(=O)N3CCC(CC3)C(=O)c4ccccc4)N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1cccc(c1)C(=O)N[C@H](c2ccccc2)C(=O)N3CCC(CC3)C(=O)c4ccccc4)/N
CACTVS 3.341NC(=N)c1cccc(c1)C(=O)N[CH](C(=O)N2CC[CH](CC2)C(=O)c3ccccc3)c4ccccc4
CACTVS 3.341NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N2CC[C@H](CC2)C(=O)c3ccccc3)c4ccccc4
FormulaC28 H28 N4 O3
Name3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-PIPERIDINYL)-2-OXO-1-PHENYLETHYL]BENZAMIDE
ChEMBLCHEMBL283765
DrugBank
ZINCZINC000003870904
PDB chain1eb2 Chain A Residue 1248 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1eb2 Pro_Select: Combining Structure-Based Drug Design and Array-Based Chemistry for Rapid Lead Discovery. 2. The Development of a Series of Highly Potent and Selective Factor Xa Inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N97 T98 D189 S190 C191 Q192 V213 W215 G216 S217 G219 C220
Binding residue
(residue number reindexed from 1)		N79 T80 D171 S172 C173 Q174 V191 W193 G194 S195 G196 C197
Annotation score1
Binding affinityMOAD: Ki=16nM
PDBbind-CN: -logKd/Ki=6.01,Ki=980nM
BindingDB: Ki=980nM
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:0004175 endopeptidase activity
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
GO:0097655 serpin family protein binding
Biological Process
GO:0006508 proteolysis
GO:0007586 digestion
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0097180 serine protease inhibitor complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1eb2, PDBe:1eb2, PDBj:1eb2
PDBsum1eb2
PubMed11881991
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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