5UGT

Crystal structure of M. tuberculosis InhA inhibited by PT504

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
A	0005504	molecular_function	fatty acid binding
A	0005886	cellular_component	plasma membrane
A	0006633	biological_process	fatty acid biosynthetic process
A	0009274	cellular_component	peptidoglycan-based cell wall
A	0016491	molecular_function	oxidoreductase activity
A	0030497	biological_process	fatty acid elongation
A	0046677	biological_process	response to antibiotic
A	0050343	molecular_function	trans-2-enoyl-CoA reductase (NADH) activity
A	0070403	molecular_function	NAD+ binding
A	0071768	biological_process	mycolic acid biosynthetic process
B	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
B	0005504	molecular_function	fatty acid binding
B	0005886	cellular_component	plasma membrane
B	0006633	biological_process	fatty acid biosynthetic process
B	0009274	cellular_component	peptidoglycan-based cell wall
B	0016491	molecular_function	oxidoreductase activity
B	0030497	biological_process	fatty acid elongation
B	0046677	biological_process	response to antibiotic
B	0050343	molecular_function	trans-2-enoyl-CoA reductase (NADH) activity
B	0070403	molecular_function	NAD+ binding
B	0071768	biological_process	mycolic acid biosynthetic process
E	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
E	0005504	molecular_function	fatty acid binding
E	0005886	cellular_component	plasma membrane
E	0006633	biological_process	fatty acid biosynthetic process
E	0009274	cellular_component	peptidoglycan-based cell wall
E	0016491	molecular_function	oxidoreductase activity
E	0030497	biological_process	fatty acid elongation
E	0046677	biological_process	response to antibiotic
E	0050343	molecular_function	trans-2-enoyl-CoA reductase (NADH) activity
E	0070403	molecular_function	NAD+ binding
E	0071768	biological_process	mycolic acid biosynthetic process
G	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
G	0005504	molecular_function	fatty acid binding
G	0005886	cellular_component	plasma membrane
G	0006633	biological_process	fatty acid biosynthetic process
G	0009274	cellular_component	peptidoglycan-based cell wall
G	0016491	molecular_function	oxidoreductase activity
G	0030497	biological_process	fatty acid elongation
G	0046677	biological_process	response to antibiotic
G	0050343	molecular_function	trans-2-enoyl-CoA reductase (NADH) activity
G	0070403	molecular_function	NAD+ binding
G	0071768	biological_process	mycolic acid biosynthetic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	24
Details	binding site for residue NAD A 301

Chain	Residue
A	GLY14
A	SER94
A	ILE95
A	GLY96
A	ILE122
A	MET147
A	ASP148
A	MET161
A	LYS165
A	GLY192
A	PRO193
A	ILE15
A	ILE194
A	THR196
A	ALA198
A	XTW302
A	HOH413
A	ILE16
A	SER20
A	ILE21
A	PHE41
A	LEU63
A	ASP64
A	VAL65

---

site_id	AC2
Number of Residues	11
Details	binding site for residue XTW A 302

Chain	Residue
A	GLY96
A	PHE97
A	MET98
A	PHE149
A	TYR158
A	MET161
A	ALA198
A	VAL203
A	LEU218
A	GLU219
A	NAD301

---

site_id	AC3
Number of Residues	23
Details	binding site for residue NAD B 301

Chain	Residue
B	GLY14
B	ILE15
B	ILE16
B	SER20
B	ILE21
B	PHE41
B	LEU63
B	ASP64
B	VAL65
B	SER94
B	ILE95
B	GLY96
B	ILE122
B	MET147
B	ASP148
B	PHE149
B	LYS165
B	PRO193
B	ILE194
B	THR196
B	LEU197
B	ALA198
B	XTW302

---

site_id	AC4
Number of Residues	11
Details	binding site for residue XTW B 302

Chain	Residue
B	GLY96
B	PHE97
B	PHE149
B	PRO156
B	TYR158
B	MET161
B	ALA198
B	ILE202
B	LEU218
B	GLU219
B	NAD301

---

site_id	AC5
Number of Residues	28
Details	binding site for residue NAD E 301

Chain	Residue
E	GLY14
E	ILE15
E	ILE16
E	SER20
E	ILE21
E	PHE41
E	LEU63
E	ASP64
E	VAL65
E	SER94
E	ILE95
E	GLY96
E	ILE122
E	MET147
E	ASP148
E	MET161
E	LYS165
E	ALA191
E	GLY192
E	PRO193
E	ILE194
E	THR196
E	ALA198
E	XTW302
E	HOH408
E	HOH410
E	HOH417
E	HOH419

---

site_id	AC6
Number of Residues	10
Details	binding site for residue XTW E 302

Chain	Residue
E	PHE149
E	PRO156
E	TYR158
E	MET161
E	ALA198
E	LEU218
E	GLU219
E	NAD301
E	GLY96
E	PHE97

---

site_id	AC7
Number of Residues	23
Details	binding site for residue NAD G 301

Chain	Residue
G	GLY14
G	ILE15
G	ILE16
G	SER20
G	ILE21
G	PHE41
G	LEU63
G	ASP64
G	VAL65
G	SER94
G	ILE95
G	GLY96
G	ILE122
G	MET147
G	ASP148
G	PHE149
G	LYS165
G	ALA191
G	PRO193
G	ILE194
G	THR196
G	ALA198
G	XTW302

---

site_id	AC8
Number of Residues	11
Details	binding site for residue XTW G 302

Chain	Residue
G	GLY96
G	PHE97
G	PHE149
G	PRO156
G	TYR158
G	MET161
G	ALA198
G	ILE202
G	LEU218
G	GLU219
G	NAD301

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	20
Details	BINDING: BINDING => ECO:0000269|PubMed:10336454, ECO:0000269|PubMed:16647717, ECO:0000269|PubMed:7886450, ECO:0007744|PDB:1BVR, ECO:0007744|PDB:1ENY, ECO:0007744|PDB:2AQ8

Chain	Residue	Details
A	SER20
B	ILE194
E	SER20
E	ASP64
E	ILE95
E	LYS165
E	ILE194
G	SER20
G	ASP64
G	ILE95
G	LYS165
A	ASP64
G	ILE194
A	ILE95
A	LYS165
A	ILE194
B	SER20
B	ASP64
B	ILE95
B	LYS165

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	BINDING: BINDING => ECO:0000269|PubMed:10336454

Chain	Residue	Details
A	TYR158
B	TYR158
E	TYR158
G	TYR158

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	SITE: May act as an intermediate that passes the hydride ion from NADH to the substrate => ECO:0000305|PubMed:10336454

Chain	Residue	Details
A	PHE149
B	PHE149
E	PHE149
G	PHE149

---

site_id	SWS_FT_FI4
Number of Residues	4
Details	SITE: Transition state stabilizer => ECO:0000305|PubMed:10521269

Chain	Residue	Details
A	TYR158
B	TYR158
E	TYR158
G	TYR158

---

site_id	SWS_FT_FI5
Number of Residues	4
Details	MOD_RES: Phosphothreonine => ECO:0000269|PubMed:20864541, ECO:0000269|PubMed:21143326

Chain	Residue	Details
A	THR266
B	THR266
E	THR266
G	THR266

---