Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4COD

Encoded library technology as a source of hits for the discovery and lead optimization of a potent and selective class of bactericidal direct inhibitors of Mycobacterium tuberculosis InhA

Functional Information from GO Data

Chain	GOid	namespace	contents
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
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
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
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	16
Details	BINDING SITE FOR RESIDUE KV1 B 1270

Chain	Residue
B	GLY96
B	LEU197
B	ALA198
B	MET199
B	SER200
B	ALA201
B	ILE202
B	NAD1271
B	PHE97
B	MET98
B	MET103
B	GLY104
B	PHE149
B	ALA157
B	TYR158
B	MET161

site_id	AC2
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAD B 1271

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	ALA198
B	KV11270
B	HOH2006
B	HOH2007
B	HOH2008
B	HOH2061
B	HOH2095
B	HOH2142
B	HOH2143

site_id	AC3
Number of Residues	14
Details	BINDING SITE FOR RESIDUE KV1 D 1270

Chain	Residue
D	GLY96
D	PHE97
D	MET98
D	MET103
D	GLY104
D	TYR158
D	MET161
D	LEU197
D	ALA198
D	MET199
D	SER200
D	ALA201
D	ILE202
D	NAD1271

site_id	AC4
Number of Residues	25
Details	BINDING SITE FOR RESIDUE NAD D 1271

Chain	Residue
D	GLY14
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	GLY192
D	PRO193
D	ILE194
D	THR196
D	ALA198
D	KV11270
D	HOH2004
D	HOH2055
D	HOH2115

site_id	AC5
Number of Residues	28
Details	BINDING SITE FOR RESIDUE NAD F 1270

Chain	Residue
F	ASP148
F	PHE149
F	LYS165
F	PRO193
F	ILE194
F	THR196
F	ALA198
F	MET199
F	KV11271
F	HOH2002
F	HOH2003
F	HOH2005
F	HOH2036
F	HOH2037
F	HOH2075
F	GLY14
F	ILE16
F	SER20
F	ILE21
F	PHE41
F	LEU63
F	ASP64
F	VAL65
F	SER94
F	ILE95
F	GLY96
F	ILE122
F	MET147

site_id	AC6
Number of Residues	17
Details	BINDING SITE FOR RESIDUE KV1 F 1271

Chain	Residue
F	GLY96
F	PHE97
F	MET98
F	MET103
F	GLY104
F	PHE149
F	ALA157
F	TYR158
F	MET161
F	LEU197
F	ALA198
F	MET199
F	SER200
F	ALA201
F	ILE202
F	LEU207
F	NAD1270

site_id	AC7
Number of Residues	16
Details	BINDING SITE FOR RESIDUE KV1 H 1270

Chain	Residue
H	GLY96
H	PHE97
H	MET98
H	MET103
H	GLY104
H	ALA157
H	TYR158
H	MET161
H	LEU197
H	ALA198
H	MET199
H	SER200
H	ALA201
H	ILE202
H	LEU207
H	NAD1271

site_id	AC8
Number of Residues	28
Details	BINDING SITE FOR RESIDUE NAD H 1271

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	GLY192
H	PRO193
H	ILE194
H	THR196
H	ALA198
H	MET199
H	KV11270
H	HOH2004
H	HOH2005
H	HOH2020
H	HOH2047

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)