Bromine in PDB 1suq: Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R185545

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R185545

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R185545:
2.7.7.49;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R185545, PDB code: 1suq was solved by K.Das, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	19.99 / 3.00
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	226.110, 69.470, 104.260, 90.00, 106.82, 90.00
*R / R_free (%)*	26.2 / 32.5

Other elements in 1suq:

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R185545 also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R185545 (pdb code 1suq). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R185545, PDB code: 1suq:

Bromine binding site 1 out of 1 in 1suq

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Bromine Binding Sites List in 1suq

Bromine binding site 1 out of 1 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R185545

Mono view

Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with Janssen-R185545 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Br600 b:0.0 occ:1.00	BR	A:185600	0.0	0.0	1.0
	C14	A:185600	1.8	95.5	1.0
	C13	A:185600	2.7	93.3	1.0
	C15	A:185600	2.8	94.3	1.0
	O17	A:185600	2.9	90.5	1.0
	C18	A:185600	3.2	88.2	1.0
	O18	A:185600	3.3	80.7	1.0
	CG2	A:VAL179	3.6	70.7	1.0
	N12	A:185600	4.0	93.0	1.0
	N16	A:185600	4.1	94.3	1.0
	CD2	A:LEU100	4.2	68.1	1.0
	C1	A:185600	4.3	90.9	1.0
	CB	A:VAL179	4.5	72.0	1.0
	C11	A:185600	4.6	95.5	1.0
	CD	B:GLU138	4.6	64.6	1.0
	OE2	B:GLU138	4.7	61.9	1.0
	CB	B:GLU138	4.9	60.4	1.0
	OE1	B:GLU138	4.9	65.3	1.0
	CB	A:TYR181	4.9	66.1	1.0
	CG	B:GLU138	5.0	65.0	1.0
	C6'	A:185600	5.0	94.8	1.0
	C2'	A:185600	5.0	90.6	1.0

Reference:

K.Das, A.D.Clark Jr., P.J.Lewi, J.Heeres, M.R.De Jonge, L.M.Koymans, H.M.Vinkers, F.Daeyaert, D.W.Ludovici, M.J.Kukla, B.De Corte, R.W.Kavash, C.Y.Ho, H.Ye, M.A.Lichtenstein, K.Andries, R.Pauwles, M.-P.Debethune, P.L.Boyer, P.Clark, S.H.Hughes, P.A.Janssen, E.Arnold. Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-Nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective Against Wild-Type and Drug-Resistant Hiv-1 Variants J.Med.Chem. V. 47 2550 2004.
ISSN: ISSN 0022-2623
PubMed: 15115397
DOI: 10.1021/JM030558S

Page generated: Wed Jul 10 17:21:03 2024

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