Structure of PDB 8tqd Chain A Binding Site BS01

Receptor Information
>8tqd Chain A (length=200) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DGPYLQILEQPKQRGFRFRYVCEGPSHGGLPGASSEKNKKSYPQVKICNY
VGPAKVIVQLVTNGKNIHLHAHSLVGKHCEDGICTVTAGPKDMVVGFANL
GILHVTKKKVFETLEARMTEACIRGYNPGLLVHPDLAYLQDRQLGDREKE
LIRQAALQQTKEMDLSVVRLMFTAFLPDSTGSFTRRLEPVVSDAIYDSKA
Ligand information
Ligand IDJMR
InChIInChI=1S/C12H15BrClN3O2S/c13-12-5-10(14)2-1-9(12)7-20(18,19)16-11-3-4-17(6-11)8-15/h1-2,5,8,11,15-16H,3-4,6-7H2/b15-8-/t11-/m0/s1
InChIKeyJCYNDVNUPRPXTG-LWHXSLQUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(C[S](=O)(=O)N[CH]2CCN(C2)C=N)c(Br)c1
OpenEye OEToolkits 2.0.7[H]/N=C\N1CC[C@@H](C1)NS(=O)(=O)Cc2ccc(cc2Br)Cl
CACTVS 3.385Clc1ccc(C[S](=O)(=O)N[C@H]2CCN(C2)C=N)c(Br)c1
ACDLabs 12.01N=CN1CCC(NS(=O)(=O)Cc2ccc(Cl)cc2Br)C1
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)Br)CS(=O)(=O)NC2CCN(C2)C=N
FormulaC12 H15 Br Cl N3 O2 S
Name1-(2-bromo-4-chlorophenyl)-N-{(3S)-1-[(E)-iminomethyl]pyrrolidin-3-yl}methanesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8tqd Chain A Residue 301 [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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PDB8tqd DrugMap: A quantitative pan-cancer analysis of cysteine ligandability
Resolution2.02 Å
Binding residue
(original residue number in PDB)		R56 Y59 C61 E62
Binding residue
(residue number reindexed from 1)		R17 Y20 C22 E23
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8tqd, PDBe:8tqd, PDBj:8tqd
PDBsum8tqd
PubMed38653237
UniProtP19838|NFKB1_HUMAN Nuclear factor NF-kappa-B p105 subunit (Gene Name=NFKB1)

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