Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4UVH

Discovery of pyrimidine isoxazoles InhA in complex with compound 10

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	31
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	PHE149
A	LYS165
A	ALA191
A	GLY192
A	ILE15
A	PRO193
A	ILE194
A	THR196
A	UUD1271
A	ACT1272
A	HOH2008
A	HOH2009
A	HOH2011
A	HOH2039
A	HOH2138
A	ILE16
A	HOH2178
A	HOH2179
A	SER20
A	ILE21
A	PHE41
A	LEU63
A	ASP64
A	VAL65

site_id	AC2
Number of Residues	35
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	PHE149
B	LYS165
B	ALA191
B	GLY192
B	PRO193
B	ILE194
B	THR196
B	UUD1271
B	ACT1272
B	HOH2011
B	HOH2012
B	HOH2013
B	HOH2015
B	HOH2050
B	HOH2080
B	HOH2145
B	HOH2181
B	HOH2182
B	HOH2183
B	HOH2184

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	UUD1271
C	HOH2012
C	HOH2013
C	HOH2014
C	HOH2016
C	HOH2061
C	HOH2090
C	HOH2154
C	HOH2156
C	HOH2157
C	HOH2158

site_id	AC4
Number of Residues	32
Details	BINDING SITE FOR RESIDUE NAD D 1270

Chain	Residue
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	UUD1271
D	HOH2006
D	HOH2007
D	HOH2008
D	HOH2009
D	HOH2034
D	HOH2064
D	HOH2111
D	HOH2141
D	HOH2142
D	GLY14

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE UUD A 1271

Chain	Residue
A	GLY96
A	PHE97
A	MET98
A	NAD1270
A	ACT1272
D	ALA206

site_id	AC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE UUD B 1271

Chain	Residue
B	GLY96
B	PHE97
B	MET98
B	NAD1270
B	ACT1272

site_id	AC7
Number of Residues	5
Details	BINDING SITE FOR RESIDUE UUD C 1271

Chain	Residue
C	GLY96
C	PHE97
C	MET98
C	MET103
C	NAD1270

site_id	AC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE UUD D 1271

Chain	Residue
A	ALA206
D	GLY96
D	PHE97
D	MET98
D	NAD1270

site_id	AC9
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ACT A 1272

Chain	Residue
A	PHE149
A	NAD1270
A	UUD1271
A	HOH2180

site_id	BC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE ACT B 1272

Chain	Residue
B	PHE149
B	NAD1270
B	UUD1271

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI2
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_FI3
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10336454","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

site_id	SWS_FT_FI4
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_FI5
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_FI6
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)