Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4D0S

Mtb InhA complex with Pyradizinone compound 14

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	27
Details	BINDING SITE FOR RESIDUE NAD A 1270

Chain	Residue
A	GLY14
A	SER94
A	ILE95
A	GLY96
A	ILE122
A	MET147
A	ASP148
A	LYS165
A	ALA191
A	GLY192
A	PRO193
A	ILE15
A	ILE194
A	THR196
A	9G41271
A	HOH2011
A	HOH2012
A	HOH2013
A	HOH2016
A	HOH2238
A	ILE16
A	SER20
A	ILE21
A	PHE41
A	LEU63
A	ASP64
A	VAL65

site_id	AC2
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAD B 1270

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	9G41271
B	HOH2011
B	HOH2012
B	HOH2013
B	HOH2017
B	HOH2052
B	HOH2081
B	HOH2246
B	HOH2247
B	HOH2248

site_id	AC3
Number of Residues	32
Details	BINDING SITE FOR RESIDUE NAD C 1270

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	LYS165
C	ALA191
C	GLY192
C	PRO193
C	ILE194
C	THR196
C	9G41271
C	HOH2018
C	HOH2019
C	HOH2020
C	HOH2023
C	HOH2067
C	HOH2105
C	HOH2152
C	HOH2183
C	HOH2184
C	HOH2185

site_id	AC4
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAD D 1270

Chain	Residue
D	SER94
D	ILE95
D	GLY96
D	ILE122
D	MET147
D	ASP148
D	LYS165
D	GLY192
D	PRO193
D	ILE194
D	THR196
D	9G41271
D	HOH2011
D	HOH2012
D	HOH2013
D	HOH2014
D	HOH2059
D	HOH2098
D	HOH2152
D	HOH2190
D	HOH2191
D	HOH2192
D	GLY14
D	ILE15
D	ILE16
D	SER20
D	ILE21
D	PHE41
D	LEU63
D	ASP64
D	VAL65

site_id	AC5
Number of Residues	14
Details	BINDING SITE FOR RESIDUE 9G4 A 1271

Chain	Residue
A	GLY96
A	PHE97
A	MET98
A	MET103
A	PHE149
A	ASP150
A	MET155
A	TYR158
A	MET161
A	ALA191
A	PRO193
A	ILE194
A	TRP222
A	NAD1270

site_id	AC6
Number of Residues	15
Details	BINDING SITE FOR RESIDUE 9G4 B 1271

Chain	Residue
B	GLY96
B	PHE97
B	MET98
B	MET103
B	PHE149
B	ASP150
B	MET155
B	TYR158
B	ALA191
B	PRO193
B	ILE194
B	TRP222
B	NAD1270
B	HOH2200
B	HOH2249

site_id	AC7
Number of Residues	13
Details	BINDING SITE FOR RESIDUE 9G4 C 1271

Chain	Residue
C	GLY96
C	PHE97
C	MET98
C	PHE149
C	ASP150
C	TYR158
C	ALA191
C	PRO193
C	ILE194
C	LEU218
C	TRP222
C	NAD1270
C	HOH2186

site_id	AC8
Number of Residues	15
Details	BINDING SITE FOR RESIDUE 9G4 D 1271

Chain	Residue
D	GLY96
D	PHE97
D	MET98
D	MET103
D	PHE149
D	ASP150
D	MET155
D	TYR158
D	MET161
D	ALA191
D	PRO193
D	ILE194
D	TRP222
D	NAD1270
D	HOH2193

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG A 1272

Chain	Residue
A	ASP223
A	GLN224
A	ALA226
A	HOH2207
A	HOH2208

site_id	BC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE MG D 1272

Chain	Residue
D	ASP223
D	GLN224
D	ALA226
D	HOH2168
D	HOH2171

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	20
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	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10336454","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI3
Number of Residues	4
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	4
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	4
Details	Modified residue: {"description":"Phosphothreonine","evidences":[{"source":"PubMed","id":"20864541","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21143326","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

		Sequence (fasta)
		PDBx/mmCIF
		PDBML format (no-atom)
		PDB format (full)
		Validation report (PDF)
		EDMap 2fo-fc (MTZ)