6DAS

Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000122	biological_process	negative regulation of transcription by RNA polymerase II
A	0000123	cellular_component	histone acetyltransferase complex
A	0001501	biological_process	skeletal system development
A	0005515	molecular_function	protein binding
A	0005634	cellular_component	nucleus
A	0005654	cellular_component	nucleoplasm
A	0006094	biological_process	gluconeogenesis
A	0006325	biological_process	chromatin organization
A	0006355	biological_process	regulation of DNA-templated transcription
A	0006357	biological_process	regulation of transcription by RNA polymerase II
A	0035097	cellular_component	histone methyltransferase complex
A	0042393	molecular_function	histone binding
A	0042800	molecular_function	histone H3K4 methyltransferase activity
A	0044545	cellular_component	NSL complex
A	0044665	cellular_component	MLL1/2 complex
A	0044666	cellular_component	MLL3/4 complex
A	0045722	biological_process	positive regulation of gluconeogenesis
A	0045815	biological_process	transcription initiation-coupled chromatin remodeling
A	0045893	biological_process	positive regulation of DNA-templated transcription
A	0045995	biological_process	regulation of embryonic development
A	0048188	cellular_component	Set1C/COMPASS complex
A	0051302	biological_process	regulation of cell division
A	0051726	biological_process	regulation of cell cycle
A	0071339	cellular_component	MLL1 complex
A	0072686	cellular_component	mitotic spindle
A	0140004	molecular_function	histone H3Q5ser reader activity
A	0140109	molecular_function	histone H3K4me1 reader activity
A	0140672	cellular_component	ATAC complex
B	0000122	biological_process	negative regulation of transcription by RNA polymerase II
B	0000123	cellular_component	histone acetyltransferase complex
B	0001501	biological_process	skeletal system development
B	0005515	molecular_function	protein binding
B	0005634	cellular_component	nucleus
B	0005654	cellular_component	nucleoplasm
B	0006094	biological_process	gluconeogenesis
B	0006325	biological_process	chromatin organization
B	0006355	biological_process	regulation of DNA-templated transcription
B	0006357	biological_process	regulation of transcription by RNA polymerase II
B	0035097	cellular_component	histone methyltransferase complex
B	0042393	molecular_function	histone binding
B	0042800	molecular_function	histone H3K4 methyltransferase activity
B	0044545	cellular_component	NSL complex
B	0044665	cellular_component	MLL1/2 complex
B	0044666	cellular_component	MLL3/4 complex
B	0045722	biological_process	positive regulation of gluconeogenesis
B	0045815	biological_process	transcription initiation-coupled chromatin remodeling
B	0045893	biological_process	positive regulation of DNA-templated transcription
B	0045995	biological_process	regulation of embryonic development
B	0048188	cellular_component	Set1C/COMPASS complex
B	0051302	biological_process	regulation of cell division
B	0051726	biological_process	regulation of cell cycle
B	0071339	cellular_component	MLL1 complex
B	0072686	cellular_component	mitotic spindle
B	0140004	molecular_function	histone H3Q5ser reader activity
B	0140109	molecular_function	histone H3K4me1 reader activity
B	0140672	cellular_component	ATAC complex

Functional Information from PDB Data

site_id	AC1
Number of Residues	11
Details	binding site for residue G2D A 401

Chain	Residue
A	SER49
A	CYS261
A	PHE263
A	SER91
A	ASP92
A	PHE133
A	PHE149
A	PRO173
A	SER175
A	TYR191
A	TYR260

---

site_id	AC2
Number of Residues	12
Details	binding site for residue G2D B 401

Chain	Residue
B	SER49
B	SER91
B	ASP92
B	PHE133
B	PHE149
B	PRO173
B	SER175
B	TYR191
B	PHE219
B	TYR260
B	CYS261
B	PHE263

---

Functional Information from PROSITE/UniProt

site_id	PS00678
Number of Residues	15
Details	WD_REPEATS_1 Trp-Asp (WD) repeats signature. LVSAsdDkTLKIWDV

Chain	Residue	Details
A	LEU102-VAL116
A	ILE144-VAL158
A	ILE186-THR200
A	ILE274-LEU288

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	78
Details	Repeat: {"description":"WD 1"}

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Residue

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site_id	SWS_FT_FI2
Number of Residues	82
Details	Repeat: {"description":"WD 2"}

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Residue

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site_id	SWS_FT_FI3
Number of Residues	80
Details	Repeat: {"description":"WD 3"}

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Residue

Details

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site_id	SWS_FT_FI4
Number of Residues	78
Details	Repeat: {"description":"WD 4"}

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Residue

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site_id	SWS_FT_FI5
Number of Residues	82
Details	Repeat: {"description":"WD 5"}

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Residue

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site_id	SWS_FT_FI6
Number of Residues	80
Details	Repeat: {"description":"WD 6"}

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Residue

Details

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site_id	SWS_FT_FI7
Number of Residues	68
Details	Repeat: {"description":"WD 7"}

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Residue

Details

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site_id	SWS_FT_FI8
Number of Residues	8
Details	Site: {"description":"Important for interaction with histone H3"}

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Residue

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site_id	SWS_FT_FI9
Number of Residues	2
Details	Modified residue: {"description":"N6-acetyllysine","evidences":[{"source":"PubMed","id":"19608861","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

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site_id	SWS_FT_FI10
Number of Residues	4
Details	Cross-link: {"description":"Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in SUMO2)","evidences":[{"source":"PubMed","id":"28112733","evidenceCode":"ECO:0007744"}]}

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