Structure of PDB 1ft4 Chain A Binding Site BS01

Receptor Information
>1ft4 Chain A (length=140) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDSVCPQGKYIHPQNNSICCTKCHKGTYLYNDCPGPGQDTDCRECESGSF
TASENHLRHCLSCSKCRKEMGQVEISSCTVDRDTVCGCRKNQYRHYWSEN
LFQCFNCSLCLNGTVHLSCQEKQNTVCTCHAGFFLRENEC
Ligand information
Ligand ID703
InChIInChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2
InChIKeyUXGUZFZBZPPZGL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[O-][N+](=O)c1cccc(c1)c2sc3cc4n(C(=S)N(CCCN5CCOCC5)C4=O)c3c2
ACDLabs 10.04[O-][N+](=O)c1cccc(c1)c4sc3cc2C(=O)N(C(=S)n2c3c4)CCCN5CCOCC5
OpenEye OEToolkits 1.5.0c1cc(cc(c1)[N+](=O)[O-])c2cc3c(s2)cc4n3C(=S)N(C4=O)CCCN5CCOCC5
FormulaC21 H20 N4 O4 S2
Name5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO-4,5-DIHYDRO-1-THIA-3B,5-DIAZA-CYCLOPENTA[A]PENTALEN-6-ONE;
6-[3-(4-MORPHOLINYL)PROPYL]-2-(3-NITROPHENYL)-5-THIOXO-5,6,-DIHYDRO-7H-THIENOL[2',3':4,5]PYRROLO[1,2-C] IMIDAZOL-7-ONE
ChEMBL
DrugBankDB03507
ZINCZINC000012503715
PDB chain1ft4 Chain A Residue 962 [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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PDB1ft4 Photochemically enhanced binding of small molecules to the tumor necrosis factor receptor-1 inhibits the binding of TNF-alpha.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		T61 A62 L67 L71
Binding residue
(residue number reindexed from 1)		T51 A52 L57 L61
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.57,IC50=0.27uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005031 tumor necrosis factor receptor activity
Biological Process
GO:0006693 prostaglandin metabolic process
GO:0006954 inflammatory response
GO:0033209 tumor necrosis factor-mediated signaling pathway

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Molecular Function
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Biological Process
External links
PDB RCSB:1ft4, PDBe:1ft4, PDBj:1ft4
PDBsum1ft4
PubMed11592999
UniProtP19438|TNR1A_HUMAN Tumor necrosis factor receptor superfamily member 1A (Gene Name=TNFRSF1A)

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