Structure of PDB 3ro0 Chain A Binding Site BS01

Receptor Information
>3ro0 Chain A (length=207) Species: 1390 (Bacillus amyloliquefaciens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKKVLLTGFDPFGGETVNPSWEAVKRLNGAAEGPASIVSEQVPTVFYKSL
AVLREAMKKHQPDIIICVGQAGGRMQITPERVAINLNEARIPDNEGNQPV
GEDISQGGPAAYWTGLPIKRIVEEIKKEGIPAAVSYTAGTFVCNHLFYGL
MDEISRHHPHIRGGFIHIPYIPEQTLQKSAPSLSLDHITKALKIAAVTAA
AHEDDIE
Ligand information
Ligand IDTPT
InChIInChI=1S/C15H11N3.ClH.Pt/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;;/h1-11H;1H;/q;;+2/p-1
InChIKeyXTQMQLRZXBEQCS-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C1=CC=[N]2C(=C1)C3=CC=CC4=[N]3[Pt+]2([N]5=C4C=CC=C5)Cl
CACTVS 3.370Cl[Pt+]|1|2|n3ccccc3c4cccc(n|14)c5ccccn|25
ACDLabs 12.01Cl[Pt+]35n1ccccc1c4cccc(c2ccccn23)n45
FormulaC15 H11 Cl N3 Pt
Name2,2':6',2''-TERPYRIDINE PLATINUM(II) Chloride
ChEMBL
DrugBankDB01912
ZINC
PDB chain3ro0 Chain A Residue 480 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ro0 Terpyridine platinum(II) complexes inhibit cysteine proteases by binding to active-site cysteine.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F10 F13 N19 T45 A139 F142 C144 H168
Binding residue
(residue number reindexed from 1)		F9 F12 N18 T44 A138 F141 C143 H167
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.50,IC50=31.89uM
Enzymatic activity
Catalytic site (original residue number in PDB) E81 R91 C144 H168
Catalytic site (residue number reindexed from 1) E80 R90 C143 H167
Enzyme Commision number 3.4.19.3: pyroglutamyl-peptidase I.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
GO:0016920 pyroglutamyl-peptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ro0, PDBe:3ro0, PDBj:3ro0
PDBsum3ro0
PubMed21875148
UniProtP46107|PCP_BACAM Pyrrolidone-carboxylate peptidase (Gene Name=pcp)

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