4UVI: Discovery of pyrimidine isoxazoles InhA

Discovery of pyrimidine isoxazoles InhA in complex with compound 23. Determined by X-ray diffraction at 1.73 Å resolution. Released 30 Sept 2015.

Method: X-ray diffraction
Resolution: 1.73 Å
Organism: MYCOBACTERIUM TUBERCULOSIS
Chains: 4
Atoms: 8,794
Mol. weight: 118.35 kDa
Ligands: KXU, NAD
Released: 30 Sept 2015

Explore 4UVI in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4UVI contains 51 α-helices and 36 β-strands across 4 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 12 helices, 9 β-strands

Element	Residues	Length	Sheet
β-strand	9-13	5	1
α-helix	21-31	11
β-strand	35-40	6	1
α-helix	44-51	8
β-strand	60-62	3	1
α-helix	68-82	15
β-strand	88-93	6	1
α-helix	108-110	3
α-helix	113-120	8
α-helix	121-125	5
α-helix	126-134	9
α-helix	135-137	3
β-strand	138-148	11	1
β-strand	154	1	2
α-helix	159-180	22
β-strand	185-191	7	1
α-helix	209-225	17
α-helix	236-246	11
β-strand	256-260	5	1
α-helix	264-266	3
β-strand	267	1	3

Chain B: 14 helices, 9 β-strands

Element	Residues	Length	Sheet
β-strand	9-13	5	4
α-helix	21-31	11
β-strand	35-40	6	4
α-helix	44-51	8
β-strand	60-62	3	4
α-helix	68-82	15
β-strand	88-93	6	4
α-helix	100-102	3
α-helix	108-110	3
α-helix	113-120	8
α-helix	121-125	5
α-helix	126-134	9
α-helix	135-137	3
β-strand	138-148	11	4
β-strand	154	1	3
α-helix	159-180	22
β-strand	185-191	7	4
α-helix	197-203	7
α-helix	209-225	17
α-helix	236-246	11
β-strand	256-260	5	4
α-helix	264-266	3
β-strand	267	1	2

Chain C: 12 helices, 9 β-strands

Element	Residues	Length	Sheet
β-strand	9-13	5	5
α-helix	21-31	11
β-strand	35-40	6	5
α-helix	44-51	8
β-strand	60-62	3	5
α-helix	68-82	15
β-strand	88-93	6	5
α-helix	108-110	3
α-helix	113-120	8
α-helix	121-125	5
α-helix	126-134	9
α-helix	135-137	3
β-strand	138-148	11	5
β-strand	154	1	6
α-helix	159-180	22
β-strand	185-191	7	5
α-helix	217-225	9
α-helix	236-246	11
β-strand	256-260	5	5
α-helix	264-266	3
β-strand	267	1	7

Chain D: 13 helices, 9 β-strands

Element	Residues	Length	Sheet
β-strand	9-13	5	8
α-helix	21-31	11
β-strand	35-40	6	8
α-helix	48-51	4
β-strand	60-62	3	8
α-helix	68-82	15
β-strand	88-93	6	8
α-helix	108-110	3
α-helix	113-120	8
α-helix	121-125	5
α-helix	126-134	9
α-helix	135-137	3
β-strand	138-148	11	8
β-strand	154	1	7
α-helix	159-180	22
β-strand	185-191	7	8
α-helix	197-204	8
α-helix	209-225	17
α-helix	236-246	11
β-strand	256-260	5	8
α-helix	264-266	3
β-strand	267	1	6

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Enoyl-[acyl-carrier-protein] reductase [NADH]	A, B, C, D	protein	269	MYCOBACTERIUM TUBERCULOSIS	P9WGR1 (AlphaFold model)

Sequence of entity 1 (A, B, C, D), FASTA

>4UVI_1 ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] (chains A, B, C, D)
MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPL
LELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGI
HISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAG
KYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAK
TVCALLSDWLPATTGDIIYADGGAHTQLL

Ligands and cofactors

ID	Name	Formula	Copies
KXU	5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-N-[(2-methylpyridin-4-yl)methy…	C18 H19 N5 O2 S	4
NAD	Nicotinamide-adenine-dinucleotide	C21 H27 N7 O14 P2	4

Primary citation

Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase. Madhavapeddi, P., Kale, R.R., Cowen, S.D. et al. To be published.

Other PDB entries of the same protein (UniProt P9WGR1 (AlphaFold model), which also has an AlphaFold model), best resolution first:

4TRO 1.4 Å, Structure of the enoyl-ACP reductase of Mycobacterium tuberculosis InhA, inhibited with…
28IQ 1.51 Å, structure of InhA from Mycobacterium tuberculosis in complex with…
28IT 1.51 Å, structure of InhA from Mycobacterium tuberculosis in complex with…
5G0T 1.54 Å, InhA in complex with a DNA encoded library hit
28IP 1.59 Å, structure of InhA from Mycobacterium tuberculosis in complex with…
4OHU 1.6 Å, Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT92
8OTM 1.6 Å, structure of InhA from mycobacterium tuberculosis in complex with…
4TZK 1.62 Å, Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed WITH…
4U0J 1.62 Å, Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed with…
4D0S 1.64 Å, Mtb InhA complex with Pyradizinone compound 14
9RJK 1.66 Å, Structure of Mycobacterium tuberculosis InhA in complex with pyridomycin derivative…
28IR 1.69 Å, structure of InhA from Mycobacterium tuberculosis in complex with…

Browse structure collections

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