MolNFT v1 · #69691 · protein

Crystal structure of the exsc-exse complex

3KXY · Exoenzyme S synthesis protein C: “Crystal structure of the exsc-exse complex”. X-ray diffraction, 20 pockets (best druggability 0.78). MolNFT v1 #69691 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3KXY
Type: protein
Length: 1,890 residues
Chains: 18
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Exoenzyme S synthesis protein C; Exse
UniProt: P26995, Q9I322
Pockets: 20 · best druggability 0.78

Structure

x-ray diffraction · 11 distinct chains · 36% helix, 28% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C, E, G, I, K	Exoenzyme S synthesis protein C	protein	133	40% helix, 29% strand	P26995
B	Exoenzyme S synthesis protein C	protein	132	42% helix, 29% strand	P26995
T, V	Exse	protein	65	37% helix, 18% strand	Q9I322
D	Exoenzyme S synthesis protein C	protein	130	35% helix, 29% strand	P26995
U	Exse	protein	60	37% helix, 20% strand	Q9I322
F	Exoenzyme S synthesis protein C	protein	132	42% helix, 29% strand	P26995
H, L	Exoenzyme S synthesis protein C	protein	130	39% helix, 29% strand	P26995
W	Exse	protein	37	0% helix, 27% strand	Q9I322
J	Exoenzyme S synthesis protein C	protein	129	42% helix, 29% strand	P26995
X	Exse	protein	39	0% helix, 23% strand	Q9I322
Y	Exse	protein	43	19% helix, 30% strand	Q9I322

Pockets

20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	399	0.78	0.87	41	empty
2	468	0.78	0.86	44	empty
3	688	0.77	0.82	59	empty
4	906	0.74	0.78	76	empty
5	704	0.73	0.79	68	empty

Interfaces

42 interfaces between chains.

B–T · 1582 Å² buried · 20 hydrogen bonds · protein-protein
F–V · 1515 Å² buried · 27 hydrogen bonds · protein-protein
D–U · 1496 Å² buried · 27 hydrogen bonds · protein-protein
K–L · 1461 Å² buried · 23 hydrogen bonds · protein-protein
C–D · 1424 Å² buried · 25 hydrogen bonds · protein-protein

Compared structures

3KXY · Crystal Structure of the ExsC-ExsE Complex · the same entry in another collection · chain H against H, 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 P26995
Every structure of UniProt Q9I322
Elsewhere: RCSB PDB 3KXY · PDBe 3KXY · UniProt P26995 · UniProt Q9I322

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