5MTR

Crystal structure of M. tuberculosis InhA inhibited by PT512

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	0006629	biological_process	lipid metabolic process
A	0006631	biological_process	fatty acid metabolic process
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	0006629	biological_process	lipid metabolic process
B	0006631	biological_process	fatty acid metabolic process
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
C	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
C	0005504	molecular_function	fatty acid binding
C	0005886	cellular_component	plasma membrane
C	0006629	biological_process	lipid metabolic process
C	0006631	biological_process	fatty acid metabolic process
C	0006633	biological_process	fatty acid biosynthetic process
C	0009274	cellular_component	peptidoglycan-based cell wall
C	0016491	molecular_function	oxidoreductase activity
C	0030497	biological_process	fatty acid elongation
C	0046677	biological_process	response to antibiotic
C	0050343	molecular_function	trans-2-enoyl-CoA reductase (NADH) activity
C	0070403	molecular_function	NAD+ binding
C	0071768	biological_process	mycolic acid biosynthetic process
D	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
D	0005504	molecular_function	fatty acid binding
D	0005886	cellular_component	plasma membrane
D	0006629	biological_process	lipid metabolic process
D	0006631	biological_process	fatty acid metabolic process
D	0006633	biological_process	fatty acid biosynthetic process
D	0009274	cellular_component	peptidoglycan-based cell wall
D	0016491	molecular_function	oxidoreductase activity
D	0030497	biological_process	fatty acid elongation
D	0046677	biological_process	response to antibiotic
D	0050343	molecular_function	trans-2-enoyl-CoA reductase (NADH) activity
D	0070403	molecular_function	NAD+ binding
D	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	0006629	biological_process	lipid metabolic process
E	0006631	biological_process	fatty acid metabolic process
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
F	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
F	0005504	molecular_function	fatty acid binding
F	0005886	cellular_component	plasma membrane
F	0006629	biological_process	lipid metabolic process
F	0006631	biological_process	fatty acid metabolic process
F	0006633	biological_process	fatty acid biosynthetic process
F	0009274	cellular_component	peptidoglycan-based cell wall
F	0016491	molecular_function	oxidoreductase activity
F	0030497	biological_process	fatty acid elongation
F	0046677	biological_process	response to antibiotic
F	0050343	molecular_function	trans-2-enoyl-CoA reductase (NADH) activity
F	0070403	molecular_function	NAD+ binding
F	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	0006629	biological_process	lipid metabolic process
G	0006631	biological_process	fatty acid metabolic process
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
H	0004318	molecular_function	enoyl-[acyl-carrier-protein] reductase (NADH) activity
H	0005504	molecular_function	fatty acid binding
H	0005886	cellular_component	plasma membrane
H	0006629	biological_process	lipid metabolic process
H	0006631	biological_process	fatty acid metabolic process
H	0006633	biological_process	fatty acid biosynthetic process
H	0009274	cellular_component	peptidoglycan-based cell wall
H	0016491	molecular_function	oxidoreductase activity
H	0030497	biological_process	fatty acid elongation
H	0046677	biological_process	response to antibiotic
H	0050343	molecular_function	trans-2-enoyl-CoA reductase (NADH) activity
H	0070403	molecular_function	NAD+ binding
H	0071768	biological_process	mycolic acid biosynthetic process

Functional Information from PDB Data

site_id	AC1
Number of Residues	33
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	PHE149
A	LYS165
A	ALA191
A	GLY192
A	ILE15
A	PRO193
A	ILE194
A	THR196
A	ALA198
A	XT0302
A	HOH418
A	HOH423
A	HOH427
A	HOH443
A	HOH469
A	ILE16
A	HOH476
A	HOH489
A	HOH495
A	HOH505
A	SER20
A	ILE21
A	PHE41
A	LEU63
A	ASP64
A	VAL65

---

site_id	AC2
Number of Residues	13
Details	binding site for residue XT0 A 302

Chain	Residue
A	GLY96
A	PHE97
A	MET98
A	MET103
A	PRO156
A	TYR158
A	LYS165
A	ALA198
A	MET199
A	VAL203
A	GLN214
A	LEU218
A	NAD301

---

site_id	AC3
Number of Residues	32
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	LYS165
B	ALA191
B	GLY192
B	PRO193
B	ILE194
B	THR196
B	LEU197
B	ALA198
B	XT0302
B	HOH415
B	HOH418
B	HOH425
B	HOH440
B	HOH456
B	HOH463
B	HOH507
B	HOH509

---

site_id	AC4
Number of Residues	16
Details	binding site for residue XT0 B 302

Chain	Residue
B	GLY96
B	PHE97
B	MET103
B	PHE149
B	MET155
B	PRO156
B	ALA157
B	TYR158
B	MET161
B	LYS165
B	ALA198
B	MET199
B	ILE202
B	GLN214
B	LEU218
B	NAD301

---

site_id	AC5
Number of Residues	32
Details	binding site for residue NAD E 301

Chain	Residue
E	PHE41
E	LEU63
E	ASP64
E	VAL65
E	SER94
E	ILE95
E	GLY96
E	ILE122
E	MET147
E	ASP148
E	PHE149
E	LYS165
E	ALA191
E	GLY192
E	PRO193
E	ILE194
E	THR196
E	ALA198
E	XT0302
E	HOH415
E	HOH419
E	HOH448
E	HOH453
E	HOH463
E	HOH490
E	HOH497
E	HOH502
E	GLY14
E	ILE15
E	ILE16
E	SER20
E	ILE21

---

site_id	AC6
Number of Residues	14
Details	binding site for residue XT0 E 302

Chain	Residue
E	GLY96
E	PHE97
E	MET103
E	PHE149
E	MET155
E	PRO156
E	TYR158
E	MET161
E	ALA198
E	MET199
E	ILE202
E	GLN214
E	LEU218
E	NAD301

---

site_id	AC7
Number of Residues	31
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	GLY192
G	PRO193
G	ILE194
G	THR196
G	LEU197
G	ALA198
G	XT0302
G	HOH424
G	HOH427
G	HOH436
G	HOH460
G	HOH472
G	HOH476

---

site_id	AC8
Number of Residues	14
Details	binding site for residue XT0 G 302

Chain	Residue
G	GLY96
G	PHE97
G	MET103
G	PHE149
G	MET155
G	PRO156
G	TYR158
G	MET161
G	ALA198
G	MET199
G	ILE202
G	GLN214
G	LEU218
G	NAD301

---

site_id	AC9
Number of Residues	34
Details	binding site for residue NAD C 301

Chain	Residue
C	GLY14
C	ILE15
C	ILE16
C	SER20
C	ILE21
C	PHE41
C	LEU63
C	ASP64
C	VAL65
C	SER94
C	ILE95
C	GLY96
C	ILE122
C	MET147
C	ASP148
C	PHE149
C	LYS165
C	ALA191
C	GLY192
C	PRO193
C	ILE194
C	THR196
C	LEU197
C	ALA198
C	XT0302
C	HOH404
C	HOH415
C	HOH443
C	HOH449
C	HOH455
C	HOH475
C	HOH478
C	HOH505
C	HOH508

---

site_id	AD1
Number of Residues	14
Details	binding site for residue XT0 C 302

Chain	Residue
C	GLY96
C	PHE97
C	MET103
C	PHE149
C	MET155
C	PRO156
C	TYR158
C	MET161
C	ALA198
C	MET199
C	ILE202
C	VAL203
C	GLN214
C	NAD301

---

site_id	AD2
Number of Residues	2
Details	binding site for residue CL C 303

Chain	Residue
C	PRO237
C	HOH427

---

site_id	AD3
Number of Residues	30
Details	binding site for residue NAD D 301

Chain	Residue
D	GLY14
D	ILE15
D	ILE16
D	SER20
D	ILE21
D	PHE41
D	LEU63
D	ASP64
D	VAL65
D	SER94
D	ILE95
D	GLY96
D	ILE122
D	MET147
D	ASP148
D	PHE149
D	LYS165
D	ALA191
D	GLY192
D	PRO193
D	ILE194
D	THR196
D	ALA198
D	XT0302
D	HOH404
D	HOH412
D	HOH432
D	HOH440
D	HOH442
D	HOH463

---

site_id	AD4
Number of Residues	13
Details	binding site for residue XT0 D 302

Chain	Residue
D	GLY96
D	PHE97
D	MET103
D	PHE149
D	MET155
D	PRO156
D	TYR158
D	MET161
D	ALA198
D	MET199
D	ILE202
D	GLN214
D	NAD301

---

site_id	AD5
Number of Residues	31
Details	binding site for residue NAD F 301

Chain	Residue
F	GLY14
F	ILE15
F	ILE16
F	SER20
F	ILE21
F	PHE41
F	LEU63
F	ASP64
F	VAL65
F	SER94
F	ILE95
F	GLY96
F	ILE122
F	MET147
F	ASP148
F	PHE149
F	LYS165
F	ALA191
F	GLY192
F	PRO193
F	ILE194
F	THR196
F	ALA198
F	XT0302
F	HOH426
F	HOH458
F	HOH467
F	HOH468
F	HOH473
F	HOH501
F	HOH502

---

site_id	AD6
Number of Residues	14
Details	binding site for residue XT0 F 302

Chain	Residue
F	GLY96
F	PHE97
F	MET98
F	PHE149
F	MET155
F	PRO156
F	TYR158
F	MET161
F	ALA198
F	MET199
F	GLN214
F	LEU217
F	LEU218
F	NAD301

---

site_id	AD7
Number of Residues	31
Details	binding site for residue NAD H 301

Chain	Residue
H	GLY14
H	ILE15
H	ILE16
H	SER20
H	ILE21
H	PHE41
H	LEU63
H	ASP64
H	VAL65
H	SER94
H	ILE95
H	GLY96
H	ILE122
H	MET147
H	ASP148
H	PHE149
H	LYS165
H	ALA191
H	GLY192
H	PRO193
H	ILE194
H	THR196
H	LEU197
H	ALA198
H	XT0302
H	HOH405
H	HOH423
H	HOH431
H	HOH438
H	HOH471
H	HOH475

---

site_id	AD8
Number of Residues	14
Details	binding site for residue XT0 H 302

Chain	Residue
H	GLY96
H	PHE97
H	MET103
H	PHE149
H	MET155
H	PRO156
H	TYR158
H	MET161
H	ALA198
H	MET199
H	ILE202
H	GLN214
H	LEU218
H	NAD301

---

site_id	AD9
Number of Residues	3
Details	binding site for residue CL H 303

Chain	Residue
H	LEU61
H	GLU62
H	ARG77

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	40
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10336454","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"16647717","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"7886450","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1BVR","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1ENY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2AQ8","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	8
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10336454","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	8
Details	Site: {"description":"May act as an intermediate that passes the hydride ion from NADH to the substrate","evidences":[{"source":"PubMed","id":"10336454","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	8
Details	Site: {"description":"Transition state stabilizer","evidences":[{"source":"PubMed","id":"10521269","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	8
Details	Modified residue: {"description":"Phosphothreonine","evidences":[{"source":"PubMed","id":"20864541","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21143326","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---