Fluorine in PDB 4jlj: Human Dck C4S-S74E Mutant in Complex with Udp and the F2.1.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine)

Enzymatic activity of Human Dck C4S-S74E Mutant in Complex with Udp and the F2.1.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine)

Protein crystallography data

Fluorine Binding Sites:

Fluorine binding site 1 out of 4 in 4jlj

Fluorine Binding Sites List in 4jlj

Fluorine binding site 1 out of 4 in the Human Dck C4S-S74E Mutant in Complex with Udp and the F2.1.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Dck C4S-S74E Mutant in Complex with Udp and the F2.1.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine) within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:58.2 occ:1.00 FAD A:1NM301 0.0 58.2 1.0 CAJ A:1NM301 1.6 62.3 1.0 CAK A:1NM301 2.6 57.7 1.0 CD1 A:TYR204 3.2 45.4 1.0 OD1 A:ASN140 3.5 42.2 1.0 CE1 A:TYR204 3.5 48.5 1.0 OG A:SER144 3.6 39.9 0.5 CAA A:1NM302 3.8 49.6 1.0 OAQ A:1NM301 3.8 58.3 1.0 CB A:SER144 3.9 39.3 0.5 CB A:SER144 4.0 39.6 0.5 OG A:SER144 4.0 38.2 0.5 CG A:ASN140 4.3 40.0 1.0 CG A:TYR204 4.3 47.0 1.0 CAF A:1NM302 4.4 51.5 1.0 ND2 A:ASN140 4.4 40.3 1.0 O A:ASN140 4.7 40.6 1.0 CB A:TYR204 4.8 45.4 1.0 CD A:LYS207 4.9 47.7 1.0 CZ A:TYR204 4.9 49.3 1.0 CAZ A:1NM301 4.9 56.3 1.0

Fluorine binding site 2 out of 4 in 4jlj

Fluorine Binding Sites List in 4jlj

Fluorine binding site 2 out of 4 in the Human Dck C4S-S74E Mutant in Complex with Udp and the F2.1.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Dck C4S-S74E Mutant in Complex with Udp and the F2.1.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine) within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:56.1 occ:1.00 FAD A:1NM302 0.0 56.1 1.0 CAJ A:1NM302 1.5 61.7 1.0 CAK A:1NM302 2.5 60.9 1.0 OH A:TYR86 3.1 50.7 1.0 CZ A:TYR86 3.4 52.4 1.0 CE2 A:TYR86 3.8 49.9 1.0 OAQ A:1NM302 3.8 58.0 1.0 CE1 A:TYR86 4.1 47.1 1.0 CAA A:1NM301 4.6 54.1 1.0 CD2 A:TYR86 4.7 50.5 1.0 CAZ A:1NM302 4.7 53.9 1.0 CD1 A:TYR86 4.9 51.0 1.0

Fluorine binding site 3 out of 4 in 4jlj

Fluorine Binding Sites List in 4jlj

Fluorine binding site 3 out of 4 in the Human Dck C4S-S74E Mutant in Complex with Udp and the F2.1.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Dck C4S-S74E Mutant in Complex with Udp and the F2.1.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine) within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:64.9 occ:1.00 FAD B:1NM301 0.0 64.9 1.0 CAJ B:1NM301 1.7 58.5 1.0 CAK B:1NM301 2.7 57.0 1.0 OAQ B:1NM301 2.7 55.4 1.0 OG B:SER144 2.8 44.6 0.5 OG B:SER144 3.1 41.4 0.5 CB B:SER144 3.3 43.5 0.5 CB B:SER144 3.3 44.4 0.5 OD1 B:ASN140 3.6 39.9 1.0 CD2 B:LEU141 3.9 33.5 1.0 CAZ B:1NM301 4.0 56.9 1.0 OG B:SER146 4.0 36.8 1.0 CG B:ASN140 4.3 42.2 1.0 ND2 B:ASN140 4.3 41.5 1.0 CD1 B:TYR204 4.4 44.6 1.0 CE1 B:TYR204 4.4 44.5 1.0 CAI B:1NM301 4.6 52.3 1.0 CA B:LEU141 4.7 37.0 1.0 O B:ASN140 4.7 34.9 1.0 CA B:SER144 4.8 42.2 0.5 CA B:SER144 4.8 42.7 0.5 O B:HOH441 4.8 27.5 1.0 CG B:LEU141 5.0 36.8 1.0 CB B:SER146 5.0 40.6 1.0

Fluorine binding site 4 out of 4 in 4jlj

Fluorine Binding Sites List in 4jlj

Fluorine binding site 4 out of 4 in the Human Dck C4S-S74E Mutant in Complex with Udp and the F2.1.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Dck C4S-S74E Mutant in Complex with Udp and the F2.1.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine) within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:50.2 occ:1.00 FAD B:1NM302 0.0 50.2 1.0 CAJ B:1NM302 1.5 56.0 1.0 CAK B:1NM302 2.4 51.1 1.0 OAQ B:1NM302 2.4 54.0 1.0 CAZ B:1NM302 3.7 52.5 1.0 O B:GLY199 3.9 50.6 1.0 OAP B:1NM302 4.2 53.9 1.0 C B:GLY199 4.3 52.0 1.0 CA B:GLY199 4.4 48.9 1.0 CAY B:1NM302 4.5 52.4 1.0 CAI B:1NM302 4.6 53.0 1.0

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