4BGI

Crystal structure of InhA(S94A) mutant in complex with OH-141

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
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
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	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	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	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

Functional Information from PDB Data

site_id	AC1
Number of Residues	16
Details	BINDING SITE FOR RESIDUE I4I B 1270

Chain	Residue
B	ILE21
B	LYS165
B	GLY192
B	PRO193
B	ILE194
B	MET199
B	HOH2057
B	HOH2078
B	ALA94
B	ILE95
B	MET103
B	MET147
B	ASP148
B	PHE149
B	TYR158
B	MET161

---

site_id	AC2
Number of Residues	17
Details	BINDING SITE FOR RESIDUE I4I A 1270

Chain	Residue
A	ILE21
A	ALA94
A	ILE95
A	GLY96
A	MET103
A	MET147
A	ASP148
A	PHE149
A	TYR158
A	MET161
A	LYS165
A	GLY192
A	PRO193
A	ILE194
A	MET199
A	HOH2089
A	HOH2119

---

site_id	AC3
Number of Residues	16
Details	BINDING SITE FOR RESIDUE I4I F 1270

Chain	Residue
F	ILE21
F	ALA94
F	ILE95
F	GLY96
F	MET103
F	MET147
F	ASP148
F	PHE149
F	TYR158
F	MET161
F	LYS165
F	GLY192
F	PRO193
F	ILE194
F	MET199
F	HOH2054

---

site_id	AC4
Number of Residues	17
Details	BINDING SITE FOR RESIDUE NAD C 1270

Chain	Residue
C	GLY14
C	ILE16
C	SER20
C	PHE41
C	LEU63
C	ASP64
C	VAL65
C	ALA94
C	ILE95
C	GLY96
C	ILE122
C	ASP148
C	PHE149
C	LYS165
C	ALA191
C	GLY192
C	ILE194

---

site_id	AC5
Number of Residues	21
Details	BINDING SITE FOR RESIDUE NAD D 1270

Chain	Residue
D	GLY14
D	ILE16
D	SER20
D	ILE21
D	PHE41
D	LEU63
D	ASP64
D	VAL65
D	ALA94
D	ILE95
D	GLY96
D	ILE122
D	MET147
D	ASP148
D	PHE149
D	MET161
D	LYS165
D	GLY192
D	PRO193
D	ILE194
D	HOH2004

---

site_id	AC6
Number of Residues	18
Details	BINDING SITE FOR RESIDUE NAD E 1270

Chain	Residue
E	MET147
E	ASP148
E	PHE149
E	LYS165
E	GLY192
E	ILE194
E	GLY14
E	ILE16
E	SER20
E	ILE21
E	PHE41
E	LEU63
E	ASP64
E	VAL65
E	ALA94
E	ILE95
E	GLY96
E	ILE122

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	30
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
C	SER20
C	ASP64
C	ILE95
C	LYS165
C	ILE194
D	SER20
D	ASP64
D	ILE95
D	LYS165
A	ASP64
D	ILE194
E	SER20
E	ASP64
E	ILE95
E	LYS165
E	ILE194
F	SER20
F	ASP64
F	ILE95
F	LYS165
A	ILE95
F	ILE194
A	LYS165
A	ILE194
B	SER20
B	ASP64
B	ILE95
B	LYS165

---

site_id	SWS_FT_FI2
Number of Residues	6
Details	BINDING: BINDING => ECO:0000269|PubMed:10336454

Chain	Residue	Details
A	TYR158
B	TYR158
C	TYR158
D	TYR158
E	TYR158
F	TYR158

---

site_id	SWS_FT_FI3
Number of Residues	6
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
C	PHE149
D	PHE149
E	PHE149
F	PHE149

---

site_id	SWS_FT_FI4
Number of Residues	6
Details	SITE: Transition state stabilizer => ECO:0000305|PubMed:10521269

Chain	Residue	Details
A	TYR158
B	TYR158
C	TYR158
D	TYR158
E	TYR158
F	TYR158

---

site_id	SWS_FT_FI5
Number of Residues	6
Details	MOD_RES: Phosphothreonine => ECO:0000269|PubMed:20864541, ECO:0000269|PubMed:21143326

Chain	Residue	Details
A	THR266
B	THR266
C	THR266
D	THR266
E	THR266
F	THR266

---