5J42

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	14
Details	binding site for residue 6FV A 401

Chain	Residue
A	THR240
A	HOH582
B	ILE317
B	PRO318
B	6FV401
B	TLA405
A	ARG241
A	ARG276
A	CYS321
A	LEU323
A	TLA402
A	HOH528
A	HOH539
A	HOH541

---

site_id	AC2
Number of Residues	11
Details	binding site for residue TLA A 402

Chain	Residue
A	THR240
A	ARG241
A	GLY242
A	6FV401
A	HOH521
A	HOH534
A	HOH716
A	HOH720
B	ALA319
B	ALA320
B	HOH591

---

site_id	AC3
Number of Residues	15
Details	binding site for residue TLA A 403

Chain	Residue
A	ASP132
A	LEU134
A	GLU162
A	ARG216
A	HIS236
A	SER239
A	MN406
A	HOH528
A	HOH530
A	HOH536
A	HOH601
A	HOH616
A	HOH625
A	HOH642
B	ARG316

---

site_id	AC4
Number of Residues	10
Details	binding site for residue GOL A 404

Chain	Residue
A	LYS252
A	LEU255
A	GLY256
A	GLN259
A	GLY285
A	PRO287
A	HOH501
A	HOH502
A	HOH503
A	HOH666

---

site_id	AC5
Number of Residues	8
Details	binding site for residue EDO A 405

Chain	Residue
A	ARG276
A	ASP277
A	LEU323
A	ARG327
A	HOH506
A	HOH533
A	HOH604
A	HOH615

---

site_id	AC6
Number of Residues	5
Details	binding site for residue MN A 406

Chain	Residue
A	ASP132
A	GLU162
A	TLA403
A	HOH530
A	HOH613

---

site_id	AC7
Number of Residues	14
Details	binding site for residue 6FV B 401

Chain	Residue
A	ILE317
A	PRO318
A	6FV401
B	THR240
B	ARG241
B	ARG276
B	ARG278
B	TRP307
B	CYS321
B	TLA402
B	TLA405
B	HOH510
B	HOH533
B	HOH583

---

site_id	AC8
Number of Residues	13
Details	binding site for residue TLA B 402

Chain	Residue
A	PRO318
A	ALA319
A	ALA320
A	HOH566
B	THR240
B	ARG241
B	GLY242
B	6FV401
B	HOH505
B	HOH506
B	HOH512
B	HOH632
B	HOH725

---

site_id	AC9
Number of Residues	15
Details	binding site for residue TLA B 403

Chain	Residue
B	HOH547
B	HOH559
B	HOH594
B	HOH606
B	HOH647
B	HOH659
A	ARG316
B	ASP132
B	LEU134
B	GLU162
B	ARG216
B	HIS236
B	SER239
B	MN408
B	HOH510

---

site_id	AD1
Number of Residues	10
Details	binding site for residue TLA B 404

Chain	Residue
B	ARG276
B	ASP277
B	TYR305
B	LEU323
B	HOH504
B	HOH517
B	HOH602
B	HOH617
B	HOH640
B	HOH644

---

site_id	AD2
Number of Residues	10
Details	binding site for residue TLA B 405

Chain	Residue
A	ARG241
A	ALA319
A	6FV401
B	ARG241
B	ALA319
B	6FV401
B	HOH501
B	HOH512
B	HOH632
B	HOH639

---

site_id	AD3
Number of Residues	7
Details	binding site for residue GOL B 406

Chain	Residue
B	PHE209
B	PRO210
B	ASN211
B	GLU246
B	ARG249
B	THR253
B	HOH624

---

site_id	AD4
Number of Residues	7
Details	binding site for residue EDO B 407

Chain	Residue
B	LYS301
B	GLN304
B	TYR305
B	ASP308
B	LEU344
B	TRP360
B	HOH609

---

site_id	AD5
Number of Residues	6
Details	binding site for residue MN B 408

Chain	Residue
A	ARG316
B	ASP132
B	GLU162
B	TLA403
B	HOH553
B	HOH647

---

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

---