Structure of PDB 4jwl Chain A Binding Site BS01

Receptor Information
>4jwl Chain A (length=194) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMSKTLQRNRKMAMGRKKFNMDPKKGIQFLVENELLQNTPEEIARFLYKG
EGLNKTAIGDYLGEREELNLAVLHAFVDLHEFTDLNLVQALRQFLWSFRL
PGEAQKIDRMMEAFAQRYCLCNPGVFQSTDTCYVLSFAVIMLNTSLHNPN
VRDKPGLERFVAMNRGINEGGDLPEELLRNLYDSIRNEPFKIPE
Ligand information
Ligand IDHRC
InChIInChI=1S/C14H15NO3S/c1-10-8-12(16)9-11(2)14(10)15-19(17,18)13-6-4-3-5-7-13/h3-9,15-16H,1-2H3
InChIKeyGLDVWHQVGHPIFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(O)cc(C)c1N[S](=O)(=O)c2ccccc2
ACDLabs 12.01O=S(=O)(Nc1c(cc(O)cc1C)C)c2ccccc2
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1NS(=O)(=O)c2ccccc2)C)O
FormulaC14 H15 N O3 S
NameN-(4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide
ChEMBLCHEMBL2440208
DrugBank
ZINCZINC000000193455
PDB chain4jwl 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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PDB4jwl Fragment-based identification of a locus in the Sec7 domain of Arno for the design of protein-protein interaction inhibitors
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L148 L153 I193 F243 I245
Binding residue
(residue number reindexed from 1)		L95 L100 I140 F190 I192
Annotation score1
Binding affinityBindingDB: Kd=500000nM,Ki=3720000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005085 guanyl-nucleotide exchange factor activity
Biological Process
GO:0032012 regulation of ARF protein signal transduction

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Molecular Function
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Biological Process
External links
PDB RCSB:4jwl, PDBe:4jwl, PDBj:4jwl
PDBsum4jwl
PubMed24112024
UniProtQ99418|CYH2_HUMAN Cytohesin-2 (Gene Name=CYTH2)

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