4QXM

Crystal structure of the InhA:GSK_SB713 complex

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
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	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
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	28
Details	BINDING SITE FOR RESIDUE NAD A 301

Chain	Residue
A	GLY14
A	ILE95
A	GLY96
A	ILE122
A	MET147
A	ASP148
A	PHE149
A	LYS165
A	ALA191
A	GLY192
A	PRO193
A	ILE16
A	ILE194
A	THR196
A	713302
A	HOH408
A	HOH410
A	HOH441
A	HOH445
A	HOH448
A	HOH468
A	SER20
A	ILE21
A	PHE41
A	LEU63
A	ASP64
A	VAL65
A	SER94

---

site_id	AC2
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 713 A 302

Chain	Residue
A	GLY96
A	PHE97
A	MET98
A	MET103
A	THR196
A	ALA198
A	MET199
A	ALA201
A	ILE202
A	LEU207
A	NAD301
A	HOH407
A	HOH455

---

site_id	AC3
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAD C 301

Chain	Residue
C	GLY14
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	713302
C	HOH401
C	HOH415
C	HOH417
C	HOH420
C	HOH433
C	HOH436
C	HOH440
C	HOH451
C	HOH495

---

site_id	AC4
Number of Residues	11
Details	BINDING SITE FOR RESIDUE 713 C 302

Chain	Residue
C	GLY96
C	PHE97
C	MET98
C	MET103
C	THR196
C	ALA198
C	MET199
C	ALA201
C	ILE202
C	ALA206
C	NAD301

---

site_id	AC5
Number of Residues	18
Details	BINDING SITE FOR RESIDUE NAD E 500

Chain	Residue
E	PRO193
E	ILE194
E	GLY14
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	LYS165
E	ALA191

---

site_id	AC6
Number of Residues	18
Details	BINDING SITE FOR RESIDUE NAD G 500

Chain	Residue
G	GLY14
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	PRO193
G	ILE194

---

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
C	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
C	SER20
C	ASP64
C	ILE95
C	LYS165

---

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

Chain	Residue	Details
A	TYR158
C	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
C	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
C	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
C	THR266
E	THR266
G	THR266

---