Iodine in PDB 5tcd: Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine

All present enzymatic activity of Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine:
3.1.4.12;

The structure of Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine, PDB code: 5tcd was solved by A.Gorelik, F.Liu, K.Illes, B.Nagar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.44 / 2.40
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	104.223, 104.223, 113.893, 90.00, 90.00, 120.00
R / Rfree (%)	17.3 / 20.8

The structure of Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine also contains other interesting chemical elements:

Zinc	(Zn)	2 atoms
Sodium	(Na)	1 atom

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 37;

Binding sites:

The binding sites of Iodine atom in the Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine (pdb code 5tcd). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 37 binding sites of Iodine where determined in the Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine, PDB code: 5tcd:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 37 in the Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine within 5.0Å range: probe atom residue distance (Å) B Occ A:I515 b:30.1 occ:0.62 HG1 A:THR68 2.9 33.4 1.0 HB2 A:PRO381 3.4 33.7 1.0 HA A:PHE382 3.4 34.4 1.0 OG1 A:THR68 3.4 27.9 1.0 HB A:THR68 3.5 28.2 1.0 O A:HOH746 3.7 37.1 1.0 HG3 A:GLU383 3.7 41.0 1.0 CA A:PHE382 3.9 28.6 1.0 N A:PHE382 4.0 27.6 1.0 C A:PHE382 4.0 27.1 1.0 CB A:THR68 4.0 23.5 1.0 HG2 A:GLU383 4.0 41.0 1.0 C A:PRO381 4.1 27.6 1.0 O A:PRO381 4.2 27.9 1.0 CB A:PRO381 4.2 28.1 1.0 N A:GLU383 4.2 30.7 1.0 H A:PHE382 4.3 33.1 1.0 CG A:GLU383 4.3 34.2 1.0 HE1 A:TYR66 4.3 31.1 1.0 H A:GLU383 4.3 36.9 1.0 HG21 A:THR68 4.3 28.4 1.0 HB3 A:PRO381 4.3 33.7 1.0 O A:PHE382 4.4 25.6 1.0 H A:THR68 4.6 26.1 1.0 HZ2 A:LYS363 4.6 32.7 1.0 HA A:GLU383 4.7 36.2 1.0 O A:HOH766 4.7 19.4 1.0 CG2 A:THR68 4.8 23.7 1.0 CA A:PRO381 4.8 28.0 1.0 CA A:GLU383 5.0 30.2 1.0

Iodine binding site 2 out of 37 in the Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine within 5.0Å range: probe atom residue distance (Å) B Occ A:I516 b:48.1 occ:0.83 HD21 A:ASN165 2.8 43.8 1.0 HA A:ASN168 3.1 38.7 1.0 HZ2 A:LYS167 3.2 51.5 1.0 HG3 A:LYS167 3.5 39.9 1.0 H81 A:NAG511 3.5 76.5 1.0 ND2 A:ASN165 3.6 36.5 1.0 HB2 A:ASN168 3.6 39.5 1.0 HZ3 A:LYS167 3.8 51.5 1.0 O A:HOH718 3.8 25.7 1.0 O A:LYS167 3.8 35.1 1.0 H83 A:NAG511 3.8 76.5 1.0 NZ A:LYS167 3.9 42.9 1.0 CA A:ASN168 3.9 32.3 1.0 HD22 A:ASN165 4.0 43.8 1.0 O A:HOH650 4.1 31.6 1.0 C8 A:NAG511 4.1 63.7 1.0 CB A:ASN168 4.2 32.9 1.0 C A:LYS167 4.2 34.2 1.0 N A:ASN168 4.2 33.2 1.0 HZ1 A:LYS167 4.3 51.5 1.0 CG A:LYS167 4.5 33.2 1.0 C7 A:NAG511 4.5 64.4 1.0 CG A:ASN165 4.6 36.3 1.0 CG A:ASN168 4.6 34.9 1.0 OD1 A:ASN165 4.6 37.5 1.0 O7 A:NAG511 4.6 64.2 1.0 H A:GLU169 4.7 49.0 1.0 O A:HOH803 4.8 51.7 1.0 H A:ASN168 4.8 39.9 1.0 HG2 A:LYS167 4.9 39.9 1.0 HD2 A:LYS167 4.9 43.6 1.0 H82 A:NAG511 5.0 76.5 1.0 HD21 A:ASN168 5.0 45.6 1.0 ND2 A:ASN168 5.0 38.0 1.0

Iodine binding site 3 out of 37 in the Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine within 5.0Å range: probe atom residue distance (Å) B Occ A:I517 b:42.2 occ:0.68 H A:GLU276 3.0 58.9 1.0 HA A:PHE275 3.2 47.5 1.0 HE2 A:LYS106 3.4 49.9 1.0 HD2 A:LYS104 3.5 57.3 1.0 HD2 A:PHE275 3.5 45.3 1.0 HB3 A:LYS104 3.6 56.9 1.0 HG3 A:GLU276 3.6 59.0 1.0 HG2 A:GLU276 3.7 59.0 1.0 N A:GLU276 3.8 49.1 1.0 CD2 A:PHE275 3.9 37.7 1.0 CA A:PHE275 4.1 39.6 1.0 O A:GLU276 4.1 49.2 1.0 CG A:GLU276 4.1 49.1 1.0 HZ3 A:LYS106 4.2 48.7 1.0 CE A:LYS106 4.3 41.6 1.0 HZ1 A:LYS106 4.3 48.7 1.0 CD A:LYS104 4.3 47.7 1.0 HD3 A:LYS104 4.3 57.3 1.0 CE2 A:PHE275 4.4 36.1 1.0 HE2 A:PHE275 4.4 43.3 1.0 CG A:PHE275 4.5 37.6 1.0 C A:PHE275 4.5 37.4 1.0 NZ A:LYS106 4.5 40.6 1.0 HA A:LYS104 4.5 54.7 1.0 CB A:LYS104 4.5 47.5 1.0 O A:GLU274 4.6 55.4 1.0 HB2 A:PHE275 4.6 47.6 1.0 CB A:PHE275 4.6 39.7 1.0 CA A:GLU276 4.8 48.5 1.0 O A:LYS104 4.8 44.6 1.0 HD3 A:LYS106 4.8 50.5 1.0 CG A:LYS104 4.8 48.1 1.0 HE3 A:LYS106 4.9 49.9 1.0 C A:GLU276 4.9 48.7 1.0 HG3 A:LYS104 4.9 57.7 1.0 CA A:LYS104 5.0 45.6 1.0

Iodine binding site 4 out of 37 in the Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine within 5.0Å range: probe atom residue distance (Å) B Occ A:I518 b:76.0 occ:0.53 HD3 A:ARG204 3.1 43.7 1.0 HH11 A:ARG204 3.5 52.5 1.0 HE2 A:LYS167 3.5 48.1 1.0 HE3 A:LYS167 3.6 48.1 1.0 HE2 A:TYR205 3.7 38.2 1.0 HD3 A:LYS167 3.7 43.6 1.0 HD2 A:ARG204 3.8 43.7 1.0 HA A:THR201 3.8 33.8 1.0 CD A:ARG204 3.9 36.5 1.0 CE A:LYS167 4.0 40.1 1.0 HB3 A:SER200 4.0 39.3 1.0 HB3 A:ARG204 4.0 41.5 1.0 HB2 A:ARG204 4.2 41.5 1.0 NH1 A:ARG204 4.2 43.7 1.0 CD A:LYS167 4.3 36.3 1.0 HG1 A:THR201 4.4 36.4 1.0 OG1 A:THR201 4.5 30.3 1.0 CE2 A:TYR205 4.5 31.8 1.0 CB A:ARG204 4.5 34.6 1.0 O A:SER200 4.5 30.1 1.0 O A:HOH737 4.6 30.3 1.0 CA A:THR201 4.6 28.2 1.0 O A:HOH637 4.6 35.1 1.0 C A:SER200 4.7 30.7 1.0 OE2 A:GLU197 4.7 33.3 1.0 HH12 A:ARG204 4.7 52.5 1.0 N A:THR201 4.7 29.2 1.0 HH A:TYR205 4.7 44.6 1.0 CG A:ARG204 4.7 34.4 1.0 I A:IOD539 4.8 0.2 0.6 HB2 A:SER200 4.8 39.3 1.0 CB A:SER200 4.8 32.7 1.0 HD2 A:TYR205 4.8 38.8 1.0 NE A:ARG204 4.9 42.6 1.0 HD2 A:LYS167 5.0 43.6 1.0 CZ A:ARG204 5.0 44.9 1.0

Iodine binding site 5 out of 37 in the Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine within 5.0Å range: probe atom residue distance (Å) B Occ A:I519 b:66.4 occ:0.57 HG A:SER103 2.6 52.3 1.0 HH A:TYR98 2.8 50.7 1.0 HG21 A:VAL105 3.0 52.6 1.0 HH21 A:ARG117 3.3 51.2 1.0 HD21 A:ASN100 3.4 61.4 1.0 OG A:SER103 3.4 43.6 1.0 HB A:VAL105 3.6 52.9 1.0 HE2 A:TYR98 3.6 44.5 1.0 OH A:TYR98 3.6 42.3 1.0 CG2 A:VAL105 3.7 43.9 1.0 HG23 A:VAL105 3.8 52.6 1.0 ND2 A:ASN100 3.9 51.1 1.0 HG11 A:VAL105 3.9 53.2 1.0 HB3 A:ASN100 4.0 53.5 1.0 NH2 A:ARG117 4.0 42.7 1.0 HB2 A:SER103 4.1 54.4 1.0 HB3 A:SER103 4.1 54.4 1.0 CB A:VAL105 4.1 44.1 1.0 CB A:SER103 4.1 45.4 1.0 H2 A:NAG503 4.1 75.7 1.0 HH22 A:ARG117 4.1 51.2 1.0 O7 A:NAG503 4.2 71.6 1.0 CE2 A:TYR98 4.3 37.0 1.0 HB2 A:ASN100 4.3 53.5 1.0 O A:HOH617 4.4 47.2 1.0 CZ A:TYR98 4.5 38.8 1.0 CB A:ASN100 4.5 44.6 1.0 O5 A:NAG503 4.5 57.1 1.0 HG22 A:VAL105 4.5 52.6 1.0 CG1 A:VAL105 4.5 44.3 1.0 CG A:ASN100 4.6 46.1 1.0 C1 A:NAG503 4.7 49.2 1.0 C2 A:NAG503 4.9 63.1 1.0 HE A:ARG117 4.9 52.0 1.0

Iodine binding site 6 out of 37 in the Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine within 5.0Å range: probe atom residue distance (Å) B Occ A:I520 b:71.5 occ:0.58 H A:ASN267 2.8 79.6 1.0 HD2 A:PRO266 2.9 75.2 1.0 HB2 A:ASN267 3.0 86.5 1.0 HB3 A:PHE265 3.0 65.0 1.0 O A:ALA299 3.4 79.0 1.0 N A:ASN267 3.6 66.3 1.0 HB2 A:ALA303 3.7 53.0 1.0 CD A:PRO266 3.8 62.6 1.0 HA A:ALA303 3.8 55.0 1.0 HB1 A:ALA299 3.9 87.6 1.0 N A:PRO266 3.9 63.5 1.0 HA A:PHE265 3.9 67.4 1.0 CB A:PHE265 3.9 54.1 1.0 CB A:ASN267 3.9 72.1 1.0 H81 A:NAG513 3.9 0.1 1.0 HB1 A:ALA303 4.0 53.0 1.0 O A:HOH607 4.0 47.4 1.0 HD21 A:ASN267 4.0 96.7 1.0 H83 A:NAG513 4.0 0.1 1.0 H A:PHE268 4.0 61.0 1.0 C A:PHE265 4.1 59.7 1.0 CB A:ALA303 4.2 44.2 1.0 CA A:PHE265 4.2 56.2 1.0 CA A:ASN267 4.2 68.8 1.0 HD3 A:PRO266 4.3 75.2 1.0 C8 A:NAG513 4.3 85.1 1.0 C A:ALA299 4.4 75.5 1.0 O7 A:NAG513 4.4 85.2 1.0 N A:PHE268 4.4 50.9 1.0 HA A:ALA299 4.4 91.9 1.0 HB2 A:PRO266 4.4 79.2 1.0 CA A:ALA303 4.5 45.8 1.0 C7 A:NAG513 4.5 84.9 1.0 HB3 A:ASN267 4.5 86.5 1.0 C A:PRO266 4.5 67.3 1.0 HB2 A:PHE265 4.6 65.0 1.0 CG A:PHE265 4.6 51.1 1.0 ND2 A:ASN267 4.6 80.6 1.0 HB2 A:PHE268 4.6 54.7 1.0 C A:ASN267 4.6 66.8 1.0 CA A:PRO266 4.7 66.2 1.0 CB A:ALA299 4.7 73.0 1.0 CG A:ASN267 4.7 77.6 1.0 O A:PHE265 4.8 58.3 1.0 CA A:ALA299 4.8 76.6 1.0 CG A:PRO266 4.8 65.8 1.0 HG2 A:PRO266 4.8 79.0 1.0 CB A:PRO266 4.9 66.0 1.0 HB3 A:PHE268 4.9 54.7 1.0 HD1 A:PHE265 5.0 60.7 1.0 HD23 A:LEU300 5.0 61.1 1.0 HA A:LEU300 5.0 61.4 1.0

Iodine binding site 7 out of 37 in the Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine within 5.0Å range: probe atom residue distance (Å) B Occ A:I521 b:58.8 occ:0.48 HZ1 A:LYS312 3.0 57.3 1.0 HE2 A:LYS312 3.3 53.6 1.0 OD1 A:ASN323 3.5 58.5 1.0 C A:ASN324 3.5 34.9 1.0 HA A:PRO325 3.5 42.8 1.0 N A:ASN324 3.6 35.8 1.0 N A:PRO325 3.6 34.4 1.0 H A:ASN324 3.7 42.9 1.0 NZ A:LYS312 3.7 47.7 1.0 HD3 A:PRO325 3.7 41.6 1.0 HA A:ASN324 3.7 41.1 1.0 HZ3 A:LYS312 3.8 57.3 1.0 O A:ASN324 3.8 35.5 1.0 HA A:ASN323 3.8 61.8 1.0 O A:HOH786 3.8 41.8 1.0 HG3 A:PRO325 3.8 44.0 1.0 CA A:ASN324 3.8 34.2 1.0 CE A:LYS312 3.9 44.7 1.0 C A:ASN323 4.0 50.4 1.0 CD A:PRO325 4.1 34.7 1.0 CA A:PRO325 4.1 35.6 1.0 HE3 A:LYS312 4.1 53.6 1.0 CG A:ASN323 4.3 58.1 1.0 CA A:ASN323 4.4 51.5 1.0 CG A:PRO325 4.4 36.7 1.0 HZ2 A:LYS312 4.5 57.3 1.0 O A:ASN323 4.5 50.8 1.0 CB A:PRO325 4.8 36.7 1.0 HB3 A:PRO325 4.9 44.1 1.0 HD2 A:PRO325 5.0 41.6 1.0 CB A:ASN323 5.0 53.5 1.0

Iodine binding site 8 out of 37 in the Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine within 5.0Å range: probe atom residue distance (Å) B Occ A:I522 b:50.7 occ:0.45 H A:THR148 2.9 45.8 1.0 HG1 A:THR148 2.9 48.9 1.0 HA A:VAL147 3.1 36.3 1.0 HB2 A:GLN116 3.2 62.4 1.0 HG3 A:GLN116 3.5 65.2 1.0 HG12 A:VAL147 3.5 35.2 1.0 HG23 A:THR148 3.6 45.9 1.0 O A:HOH616 3.6 49.3 1.0 N A:THR148 3.7 38.2 1.0 HB A:VAL147 3.7 36.6 1.0 OG1 A:THR148 3.8 40.8 1.0 H83 A:NAG508 3.8 45.3 1.0 CA A:VAL147 3.9 30.2 1.0 OE1 A:GLN116 4.1 60.3 1.0 CB A:GLN116 4.1 52.0 1.0 CB A:VAL147 4.1 30.5 1.0 CG A:GLN116 4.1 54.3 1.0 CG1 A:VAL147 4.2 29.3 1.0 C A:VAL147 4.3 29.2 1.0 CG2 A:THR148 4.3 38.2 1.0 C8 A:NAG508 4.4 37.8 1.0 H81 A:NAG508 4.4 45.3 1.0 CB A:THR148 4.5 38.4 1.0 H82 A:NAG508 4.5 45.3 1.0 CD A:GLN116 4.6 56.7 1.0 HG21 A:THR148 4.6 45.9 1.0 HB3 A:GLN116 4.6 62.4 1.0 O A:ASN146 4.6 29.8 1.0 CA A:THR148 4.7 36.7 1.0 HG11 A:VAL147 4.8 35.2 1.0 HA A:GLN116 4.9 59.4 1.0 HG13 A:VAL147 4.9 35.2 1.0 HG2 A:GLN116 5.0 65.2 1.0

Iodine binding site 9 out of 37 in the Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine within 5.0Å range: probe atom residue distance (Å) B Occ A:I523 b:65.7 occ:0.45 HZ2 A:LYS104 2.8 63.7 1.0 HG3 A:LYS104 3.5 57.7 1.0 HG2 A:LYS104 3.6 57.7 1.0 NZ A:LYS104 3.6 53.1 1.0 HZ1 A:LYS104 3.7 63.7 1.0 HE3 A:LYS104 3.8 58.8 1.0 CG A:LYS104 3.9 48.1 1.0 I A:IOD529 4.1 93.9 0.5 CE A:LYS104 4.2 49.0 1.0 HZ3 A:LYS104 4.2 63.7 1.0 O A:THR102 4.6 48.0 1.0 CD A:LYS104 4.7 47.7 1.0

Iodine binding site 10 out of 37 in the Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Human Alkaline Sphingomyelinase (ENPP7) in Complex with Phosphocholine within 5.0Å range: probe atom residue distance (Å) B Occ A:I524 b:67.8 occ:0.38 HD13 A:LEU413 3.0 38.8 1.0 HB3 A:SER372 3.2 40.7 1.0 HD23 A:LEU394 3.4 36.2 1.0 HG3 A:ARG393 3.7 37.6 1.0 HG A:SER372 3.7 46.0 1.0 HA A:LEU394 3.8 36.3 1.0 O A:HOH731 3.9 39.0 1.0 CD1 A:LEU413 4.0 32.3 1.0 OG A:SER372 4.0 38.3 1.0 CB A:SER372 4.1 33.9 1.0 HB3 A:LEU413 4.2 42.8 1.0 HD2 A:ARG393 4.2 38.2 1.0 HD12 A:LEU413 4.2 38.8 1.0 CD2 A:LEU394 4.3 30.2 1.0 O A:ARG393 4.4 34.4 1.0 HD11 A:LEU413 4.4 38.8 1.0 HD22 A:LEU413 4.5 41.5 1.0 CG A:ARG393 4.5 31.3 1.0 HD21 A:LEU394 4.6 36.2 1.0 HB2 A:SER372 4.6 40.7 1.0 HD3 A:ARG393 4.7 38.2 1.0 HD22 A:LEU394 4.7 36.2 1.0 CD A:ARG393 4.7 31.8 1.0 CA A:LEU394 4.7 30.3 1.0 HA A:SER372 4.8 43.2 1.0 HG2 A:ARG393 4.9 37.6 1.0 CG A:LEU413 4.9 33.1 1.0 C A:ARG393 4.9 33.6 1.0 CB A:LEU413 4.9 35.7 1.0

A.Gorelik, F.Liu, K.Illes, B.Nagar. Crystal Structure of the Human Alkaline Sphingomyelinase Provides Insights Into Substrate Recognition. J. Biol. Chem. V. 292 7087 2017.
ISSN: ESSN 1083-351X
PubMed: 28292932
DOI: 10.1074/JBC.M116.769273