MolNFT v1 · #24471 · protein

Tyr 181 cys HIV-1 RT/8-cl tibo

1UWB · Reverse transcriptase: “Tyr 181 cys HIV-1 RT/8-cl tibo”. X-ray diffraction, 1 ligand (TBO), 12 pockets (best druggability 0.82). MolNFT v1 #24471 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1UWB
Type: protein
Length: 985 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Reverse transcriptase
EC: 2.7.7.49
UniProt: P03366
Ligands: TBO
Pockets: 12 · best druggability 0.82

Structure

x-ray diffraction · 2 distinct chains · 32% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Reverse transcriptase (EC 2.7.7.49)	protein	558	32% helix, 23% strand	P03366
B	Reverse transcriptase (EC 2.7.7.49)	protein	427	33% helix, 17% strand	P03366

Ligands and binding sites

TBO · 5-chloro-8-methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9A-triaza-benzo[cd]azulene-1-thione · ligand · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1004	0.82	0.83	121	empty
2	1142	0.81	0.82	103	TBO
3	889	0.80	0.82	85	empty
4	71	0.65	0.92	23	empty
5	331	0.62	0.79	41	empty

Interfaces

1 interface between chains.

A–B · 2543 Å² buried · 27 hydrogen bonds · protein-protein

Compared structures

1UWB · Tyr 181 cys HIV-1 RT/8-cl tibo · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P03366
Elsewhere: RCSB PDB 1UWB · PDBe 1UWB · UniProt P03366

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