Chlorine in PDB 4bft: Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1B) and Phosphate

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1B) and Phosphate

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1B) and Phosphate:
2.7.1.33;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1B) and Phosphate, PDB code: 4bft was solved by C.Bjorkelid, T.Bergfors, T.A.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	38.09 / 2.29
*Space group*	P 2₁ 2₁ 2
*Cell size a, b, c (Å), α, β, γ (°)*	88.400, 149.690, 62.770, 90.00, 90.00, 90.00
*R / R_free (%)*	22.2 / 28.6

Other elements in 4bft:

The structure of Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1B) and Phosphate also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1B) and Phosphate (pdb code 4bft). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1B) and Phosphate, PDB code: 4bft:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4bft

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Chlorine Binding Sites List in 4bft

Chlorine binding site 1 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1B) and Phosphate

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1B) and Phosphate within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl501 b:73.6 occ:1.00	CL	A:ZVT501	0.0	73.6	1.0
	CAX	A:ZVT501	1.8	67.5	1.0
	CAH	A:ZVT501	2.8	67.6	1.0
	CAY	A:ZVT501	2.8	61.8	1.0
	CAU	A:ZVT501	3.1	55.5	1.0
	OAC	A:ZVT501	3.4	54.1	1.0
	CAL	A:ZVT501	3.5	49.0	1.0
	CAJ	A:ZVT501	3.6	48.0	1.0
	O	A:HOH2031	3.8	46.6	1.0
	NE2	A:HIS179	3.8	52.0	1.0
	CG1	A:VAL99	3.9	33.3	1.0
	NAR	A:ZVT501	3.9	46.4	1.0
	CD2	A:HIS179	4.0	50.1	1.0
	CAF	A:ZVT501	4.1	63.0	1.0
	CAI	A:ZVT501	4.1	60.0	1.0
	NAQ	A:ZVT501	4.4	45.7	1.0
	CG2	A:VAL99	4.4	29.4	1.0
	CAG	A:ZVT501	4.6	58.6	1.0
	CBA	A:ZVT501	4.6	45.5	1.0
	CAW	A:ZVT501	4.8	47.6	1.0
	CAV	A:ZVT501	4.8	51.5	1.0
	CBB	A:ZVT501	4.8	45.6	1.0
	CB	A:VAL99	4.8	31.6	1.0
	NAP	A:ZVT501	4.9	45.0	1.0
	CAN	A:ZVT501	4.9	46.8	1.0
	O	A:HOH2016	5.0	43.8	1.0

Chlorine binding site 2 out of 2 in 4bft

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Chlorine Binding Sites List in 4bft

Chlorine binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1B) and Phosphate

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis Pank in Complex with A Triazole Inhibitory Compound (1B) and Phosphate within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cl501 b:70.1 occ:1.00	CL	B:ZVT501	0.0	70.1	1.0
	CAX	B:ZVT501	1.8	51.1	1.0
	CAH	B:ZVT501	2.8	47.0	1.0
	CAY	B:ZVT501	2.8	45.8	1.0
	CAU	B:ZVT501	3.2	43.7	1.0
	OAC	B:ZVT501	3.3	44.6	1.0
	NE2	B:HIS179	3.7	39.6	1.0
	CAL	B:ZVT501	3.8	37.2	1.0
	CAJ	B:ZVT501	3.8	35.0	1.0
	O	B:HOH2026	3.9	43.1	1.0
	CD2	B:HIS179	4.0	36.0	1.0
	CAF	B:ZVT501	4.1	41.3	1.0
	CAI	B:ZVT501	4.1	44.2	1.0
	NAR	B:ZVT501	4.1	37.8	1.0
	CG1	B:VAL99	4.1	25.9	1.0
	CG2	B:VAL99	4.4	24.7	1.0
	CAG	B:ZVT501	4.6	41.6	1.0
	NAQ	B:ZVT501	4.8	36.2	1.0
	O	B:HOH2012	4.8	39.1	1.0
	CE1	B:HIS179	4.9	35.6	1.0
	CB	B:VAL99	4.9	26.4	1.0
	CBA	B:ZVT501	4.9	37.1	1.0
	CAW	B:ZVT501	5.0	37.4	1.0

Reference:

C.Bjorkelid, T.Bergfors, A.K.V.Raichurkar, K.Mukherjee, M.Krishnan, B.Bandodkar, T.A.Jones. Structural and Biochemical Characterization of Compounds Inhibiting Mycobacterium Tuberculosis Pank J.Biol.Chem. V. 288 18260 2013.
ISSN: ISSN 0021-9258
PubMed: 23661699
DOI: 10.1074/JBC.M113.476473

Page generated: Fri Jul 11 13:19:50 2025

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