4TRO

Structure of the enoyl-ACP reductase of Mycobacterium tuberculosis InhA, inhibited with the active metabolite of isoniazid

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	31
Details	binding site for residue NAD A 301

Chain	Residue
A	GLY14
A	SER94
A	ILE95
A	GLY96
A	MET147
A	ASP148
A	LYS165
A	ALA191
A	GLY192
A	PRO193
A	ILE194
A	ILE15
A	THR196
A	ZID302
A	HOH479
A	HOH490
A	HOH502
A	HOH504
A	HOH528
A	HOH543
A	HOH553
A	HOH576
A	ILE16
A	HOH619
A	HOH620
A	SER20
A	ILE21
A	PHE41
A	LEU63
A	ASP64
A	VAL65

---

site_id	AC2
Number of Residues	37
Details	binding site for residue ZID A 302

Chain	Residue
A	GLY14
A	ILE15
A	ILE16
A	SER20
A	ILE21
A	PHE41
A	LEU63
A	ASP64
A	VAL65
A	SER94
A	ILE95
A	GLY96
A	ILE122
A	MET147
A	ASP148
A	PHE149
A	TYR158
A	LYS165
A	ALA191
A	GLY192
A	PRO193
A	ILE194
A	THR196
A	TRP222
A	NAD301
A	HOH479
A	HOH502
A	HOH504
A	HOH528
A	HOH529
A	HOH543
A	HOH553
A	HOH576
A	HOH617
A	HOH619
A	HOH620
A	HOH664

---

site_id	AC3
Number of Residues	8
Details	binding site for residue EPE A 303

Chain	Residue
A	ASP42
A	LEU44
A	ARG45
A	GLU62
A	HIS70
A	HOH501
A	HOH511
A	HOH532

---

site_id	AC4
Number of Residues	11
Details	binding site for residue EPE A 304

Chain	Residue
A	SER19
A	HIS24
A	ILE194
A	ARG195
A	THR196
A	LYS233
A	LYS233
A	ASP234
A	ALA235
A	HOH407
A	HOH411

---

site_id	AC5
Number of Residues	3
Details	binding site for residue DMS A 305

Chain	Residue
A	ILE228
A	GLY229
A	HOH571

---

site_id	AC6
Number of Residues	5
Details	binding site for residue DMS A 306

Chain	Residue
A	GLY141
A	GLY183
A	ARG185
A	ILE228
A	PRO251

---

site_id	AC7
Number of Residues	7
Details	binding site for residue DMS A 307

Chain	Residue
A	HOH460
A	HOH648
A	HOH660
A	PHE109
A	LYS132
A	PRO136
A	TYR182

---

site_id	AC8
Number of Residues	4
Details	binding site for residue DMS A 308

Chain	Residue
A	GLU68
A	ASP110
A	LYS132
A	HOH454

---

site_id	AC9
Number of Residues	6
Details	binding site for residue NA A 309

Chain	Residue
A	ASP223
A	GLN224
A	ALA226
A	HOH612
A	HOH627
A	HOH666

---

site_id	AD1
Number of Residues	3
Details	binding site for residue NA A 310

Chain	Residue
A	GLY141
A	ASP248
A	HOH470

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI2
Number of Residues	5
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	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"10336454","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
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	1
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	1
Details	Modified residue: {"description":"Phosphothreonine","evidences":[{"source":"PubMed","id":"20864541","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21143326","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

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