6KJM

Structural basis for domain rotation during adenylation of active site K123 and fragment library screening against NAD+ -dependent DNA ligase from Mycobacterium tuberculosis

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0003911	molecular_function	DNA ligase (NAD+) activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	9
Details	binding site for residue NMN A 401

Chain	Residue
A	GLN28
A	TYR31
A	TYR32
A	ILE39
A	SER40
A	ASP41
A	PHE44
A	ASP45
A	GLY72

---

site_id	AC2
Number of Residues	13
Details	binding site for residue AMP A 402

Chain	Residue
A	LEU90
A	SER91
A	ASN94
A	GLU121
A	LEU122
A	LYS123
A	ILE124
A	ALA128
A	ARG144
A	GLU184
A	HIS236
A	LYS300
A	LYS324

---

site_id	AC3
Number of Residues	5
Details	binding site for residue SO4 A 403

Chain	Residue
A	ARG30
A	ARG34
A	VAL163
A	GLU165
A	HOH513

---

site_id	AC4
Number of Residues	5
Details	binding site for residue SO4 A 404

Chain	Residue
A	VAL127
A	ALA128
A	ARG144
A	HOH503
A	HOH520

---

site_id	AC5
Number of Residues	3
Details	binding site for residue SO4 A 405

Chain	Residue
A	GLU242
A	GLY243
A	PHE244

---

site_id	AC6
Number of Residues	5
Details	binding site for residue SO4 A 406

Chain	Residue
A	ARG134
A	ARG134
A	THR139
A	ARG140
A	HOH509

---

Functional Information from PROSITE/UniProt

site_id	PS01055
Number of Residues	30
Details	DNA_LIGASE_N1 NAD-dependent DNA ligase signature 1. KIDGVAlslvYreGrLtrasTRGDGrtGED

Chain	Residue	Details
A	LYS123-ASP152

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	Active site: {"description":"N6-AMP-lysine intermediate","evidences":[{"source":"HAMAP-Rule","id":"MF_01588","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	6
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_01588","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"HAMAP-Rule","id":"MF_01588","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"15901723","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---