Structure of PDB 4u91 Chain A Binding Site BS02

Receptor Information
>4u91 Chain A (length=415) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNLPPF
PASVKDGYAVRAADGPGDRFIIGESQAGEQPTQTVMPGQVMRVTTGAPIP
CGADAVVQVEDTELIRESDDGTEELEVRILVQARPGQDIRPIGHDIKRGE
CVLAKGTHMGPSEIGLLATVGVTEVEVNKFPVVAVMSTGNELLNPEDDLL
PGKIRDSNRSTLLATIQEHGYPTINLGIVGDNPDDLLNALNEGISRADVI
ITSGGVSMGEKDYLKQVLDIDLHAQIHFGRVFMKPGLPTTFATLDIDGVR
KIIFALPGNPVSAVVTCNLFVVPALRKMQGILDPRPTIIKARLSCDVKLD
PRPEYHRCILTWHHQEPLPWAQSTGNSRLMSMRSANGLLMLPPKTEQYVE
LHKGEVVDVMVIGRL
Ligand information
Ligand ID3F7
InChIInChI=1S/C14H8N2O4/c17-11-5-6-12(18)15(11)9-1-2-10(4-3-9)16-13(19)7-8-14(16)20/h1-8H
InChIKeyAQGZJQNZNONGKY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C3C=CC(=O)N3c1ccc(cc1)N2C(=O)C=CC2=O
CACTVS 3.385O=C1C=CC(=O)N1c2ccc(cc2)N3C(=O)C=CC3=O
OpenEye OEToolkits 1.9.2c1cc(ccc1N2C(=O)C=CC2=O)N3C(=O)C=CC3=O
FormulaC14 H8 N2 O4
Name1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione)
ChEMBLCHEMBL576594
DrugBank
ZINCZINC000000156949
PDB chain4u91 Chain E 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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PDB4u91 Design and Synthesis of High-Affinity Dimeric Inhibitors Targeting the Interactions between Gephyrin and Inhibitory Neurotransmitter Receptors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H723 K724 G725 E726
Binding residue
(residue number reindexed from 1)		H402 K403 G404 E405
Annotation score1
Enzymatic activity
Enzyme Commision number 2.10.1.1: molybdopterin molybdotransferase.
2.7.7.75: molybdopterin adenylyltransferase.
Gene Ontology
Biological Process
GO:0006777 Mo-molybdopterin cofactor biosynthetic process
GO:0032324 molybdopterin cofactor biosynthetic process

View graph for
Biological Process
External links
PDB RCSB:4u91, PDBe:4u91, PDBj:4u91
PDBsum4u91
PubMed25413248
UniProtQ03555|GEPH_RAT Gephyrin (Gene Name=Gphn)

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