Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

5J3Z

Crystal structure of m2hTDP2-CAT in complex with a small molecule inhibitor

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0003824	molecular_function	catalytic activity
B	0003824	molecular_function	catalytic activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	12
Details	binding site for residue 6FQ A 401

Chain	Residue
A	THR240
B	ILE317
B	PRO318
B	6FQ401
A	ARG241
A	ARG276
A	ILE317
A	CYS321
A	LEU323
A	HOH534
A	HOH625
A	HOH648

site_id	AC2
Number of Residues	8
Details	binding site for residue MG A 402

Chain	Residue
A	ASP132
A	GLU162
A	HOH501
A	HOH502
A	HOH510
A	HOH535
A	HOH715
B	ARG316

site_id	AC3
Number of Residues	10
Details	binding site for residue GOL A 403

Chain	Residue
A	TRP307
A	ASP358
A	HIS359
A	EDO409
A	HOH502
A	HOH535
A	HOH563
A	HOH679
B	PRO318
B	HOH572

site_id	AC4
Number of Residues	4
Details	binding site for residue GOL A 404

Chain	Residue
A	GLY256
A	GLN259
A	PRO287
A	HOH657

site_id	AC5
Number of Residues	5
Details	binding site for residue EDO A 405

Chain	Residue
A	VAL199
A	LYS200
A	PHE201
A	HOH569
A	HOH583

site_id	AC6
Number of Residues	8
Details	binding site for residue EDO A 406

Chain	Residue
A	LYS301
A	HIS302
A	GLN304
A	TYR305
A	ASP308
A	LEU344
A	TRP360
A	HOH550

site_id	AC7
Number of Residues	9
Details	binding site for residue EDO A 407

Chain	Residue
A	ASN184
A	GLU186
A	TYR188
A	PHE189
A	MET214
A	MET215
A	HOH522
A	HOH605
A	HOH699

site_id	AC8
Number of Residues	6
Details	binding site for residue EDO A 408

Chain	Residue
A	ASP156
A	ARG198
A	EDO410
A	EDO411
A	HOH514
A	HOH562

site_id	AC9
Number of Residues	9
Details	binding site for residue EDO A 409

Chain	Residue
A	ASN130
A	GLU162
A	HIS236
A	SER239
A	ASP272
A	ASN274
A	HIS359
A	GOL403
A	HOH579

site_id	AD1
Number of Residues	5
Details	binding site for residue EDO A 410

Chain	Residue
A	THR123
A	ASP156
A	GLY226
A	EDO408
A	HOH612

site_id	AD2
Number of Residues	3
Details	binding site for residue EDO A 411

Chain	Residue
A	EDO408
A	HOH606
A	HOH669

site_id	AD3
Number of Residues	3
Details	binding site for residue EDO A 412

Chain	Residue
A	HOH515
A	HOH539
A	HOH551

site_id	AD4
Number of Residues	4
Details	binding site for residue EDO A 413

Chain	Residue
A	ARG241
A	SER244
A	ASP277
A	GLU279

site_id	AD5
Number of Residues	6
Details	binding site for residue EDO A 414

Chain	Residue
A	HIS302
A	SER341
A	LEU342
A	ASP343
A	HOH548
A	HOH559

site_id	AD6
Number of Residues	4
Details	binding site for residue EDO A 415

Chain	Residue
A	ASN289
A	PHE291
A	ALA332
A	GLU334

site_id	AD7
Number of Residues	2
Details	binding site for residue ACT A 416

Chain	Residue
A	LEU152
A	HOH529

site_id	AD8
Number of Residues	13
Details	binding site for residue 6FQ B 401

Chain	Residue
A	PRO318
A	ALA319
A	6FQ401
B	THR240
B	ARG241
B	ARG276
B	ARG278
B	ILE317
B	CYS321
B	LEU323
B	HOH610
B	HOH624
A	ILE317

site_id	AD9
Number of Residues	5
Details	binding site for residue MG B 402

Chain	Residue
B	ASP132
B	GLU162
B	HOH508
B	HOH531
B	HOH669

site_id	AE1
Number of Residues	5
Details	binding site for residue GOL B 403

Chain	Residue
B	ASN211
B	ARG249
B	GOL404
B	HOH517
B	HOH539

site_id	AE2
Number of Residues	8
Details	binding site for residue GOL B 404

Chain	Residue
B	PHE209
B	PRO210
B	ASN211
B	GLU246
B	ARG249
B	THR253
B	GOL403
B	HOH540

site_id	AE3
Number of Residues	8
Details	binding site for residue EDO B 405

Chain	Residue
B	LYS301
B	HIS302
B	GLN304
B	TYR305
B	ASP308
B	LEU344
B	TRP360
B	HOH695

site_id	AE4
Number of Residues	5
Details	binding site for residue EDO B 406

Chain	Residue
B	CYS149
B	TYR153
B	GLY346
B	LEU347
B	HOH576

site_id	AE5
Number of Residues	3
Details	binding site for residue EDO B 407

Chain	Residue
B	LYS257
B	GLU260
B	HOH646

site_id	AE6
Number of Residues	7
Details	binding site for residue EDO B 408

Chain	Residue
B	ASP277
B	TRP294
B	GLN304
B	TYR305
B	ARG324
B	HOH536
B	HOH567

site_id	AE7
Number of Residues	4
Details	binding site for residue ACT B 409

Chain	Residue
B	GLY197
B	VAL199
B	HOH522
B	HOH574

site_id	AE8
Number of Residues	6
Details	binding site for residue ACT B 410

Chain	Residue
B	ILE180
B	ILE181
B	THR182
B	GLU185
B	HOH501
B	HOH598

site_id	AE9
Number of Residues	3
Details	binding site for residue ACT B 411

Chain	Residue
B	GLY197
B	HOH603
B	HOH687

site_id	AF1
Number of Residues	4
Details	binding site for residue ACT B 412

Chain	Residue
B	TRP307
B	ASP358
B	HIS359
B	HOH504

site_id	AF2
Number of Residues	1
Details	binding site for residue ACT B 413

Chain	Residue
B	TYR170

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	8
Details	Region: {"description":"Interaction with 5' end of substrate DNA","evidences":[{"source":"PubMed","id":"23104055","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27060144","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI2
Number of Residues	26
Details	Region: {"description":"Interaction with 5' end of substrate DNA","evidences":[{"source":"PubMed","id":"23104055","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"24808172","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27060144","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI3
Number of Residues	2
Details	Active site: {"description":"Proton donor/acceptor","evidences":[{"source":"PubMed","id":"23104055","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"27060144","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

site_id	SWS_FT_FI4
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"23104055","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27099339","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4GYZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4GZ2","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5J42","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI5
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PubMed","id":"23104055","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"24808172","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27099339","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"4GYZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4GZ1","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4GZ2","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4PUQ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5HT2","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5INP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5J42","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

site_id	SWS_FT_FI6
Number of Residues	2
Details	Site: {"description":"Interaction with 5' end of substrate DNA","evidences":[{"source":"PubMed","id":"23104055","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27060144","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI7
Number of Residues	4
Details	Site: {"description":"Interaction with 5' end of substrate DNA","evidences":[{"source":"PubMed","id":"23104055","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"24808172","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"27060144","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI8
Number of Residues	2
Details	Site: {"description":"Interaction with 5' end of substrate DNA","evidences":[{"source":"PubMed","id":"23104055","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)