Fluorine in PDB 4jlm: Human Dck C4S-S74E Mutant in Complex with Udp and the F2.3.1 Inhibitor (2-[({5-Ethyl-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 F2.3.1 Inhibitor (2-[({5-Ethyl-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 3 in 4jlm

Fluorine Binding Sites List in 4jlm

Fluorine binding site 1 out of 3 in the Human Dck C4S-S74E Mutant in Complex with Udp and the F2.3.1 Inhibitor (2-[({5-Ethyl-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 F2.3.1 Inhibitor (2-[({5-Ethyl-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:73.0 occ:1.00 FAE A:1NN301 0.0 73.0 1.0 CAJ A:1NN301 1.4 58.8 1.0 CAL A:1NN301 2.3 57.3 1.0 OG A:SER144 2.6 48.6 0.5 CB A:SER144 3.0 44.8 0.5 OG A:SER144 3.0 43.1 0.5 CB A:SER144 3.0 46.4 0.5 OD1 A:ASN140 3.2 53.6 1.0 OAR A:1NN301 3.5 54.5 1.0 O A:ASN140 3.8 52.8 1.0 CE1 A:TYR204 3.8 66.2 1.0 CD2 A:LEU141 4.0 42.9 1.0 CG A:ASN140 4.0 48.2 1.0 CA A:LEU141 4.2 49.1 1.0 C A:ASN140 4.3 49.8 1.0 CD1 A:TYR204 4.3 68.2 1.0 CA A:SER144 4.4 44.2 0.5 ND2 A:ASN140 4.4 47.5 1.0 CA A:SER144 4.5 45.1 0.5 N A:LEU141 4.5 48.7 1.0 CAZ A:1NN301 4.6 53.2 1.0 CG A:LEU141 4.6 45.7 1.0 OG A:SER146 4.7 53.3 1.0 CAI A:1NN301 4.8 46.8 1.0 CZ A:TYR204 4.8 69.9 1.0 O A:LEU141 4.9 60.7 1.0 N A:SER144 5.0 41.3 1.0 NZ A:LYS207 5.0 66.2 1.0 CAB A:1NN302 5.0 38.1 0.5 OH A:TYR204 5.0 78.9 1.0

Fluorine binding site 2 out of 3 in 4jlm

Fluorine Binding Sites List in 4jlm

Fluorine binding site 2 out of 3 in the Human Dck C4S-S74E Mutant in Complex with Udp and the F2.3.1 Inhibitor (2-[({5-Ethyl-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 F2.3.1 Inhibitor (2-[({5-Ethyl-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:44.9 occ:0.50 FAE A:1NN302 0.0 44.9 0.5 CAJ A:1NN302 1.4 39.5 0.5 CAL A:1NN302 2.4 42.0 0.5 OH A:TYR86 3.2 55.4 0.5 OAR A:1NN302 3.3 39.9 0.5 CZ A:TYR86 3.4 52.7 0.5 CE1 A:TYR86 3.4 50.0 0.5 CAB A:1NN301 4.1 47.2 1.0 CAZ A:1NN302 4.2 38.1 0.5 CE2 A:TYR86 4.2 51.5 0.5 CD1 A:TYR86 4.3 52.7 0.5 CAI A:1NN302 4.4 36.4 0.5 CD2 A:TYR86 5.0 50.3 0.5

Fluorine binding site 3 out of 3 in 4jlm

Fluorine Binding Sites List in 4jlm

Fluorine binding site 3 out of 3 in the Human Dck C4S-S74E Mutant in Complex with Udp and the F2.3.1 Inhibitor (2-[({5-Ethyl-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 F2.3.1 Inhibitor (2-[({5-Ethyl-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:59.6 occ:1.00 FAE B:1NN301 0.0 59.6 1.0 CAJ B:1NN301 1.5 61.6 1.0 CAL B:1NN301 2.4 64.6 1.0 OAR B:1NN301 2.5 56.2 1.0 OG B:SER144 3.1 50.5 0.5 OG B:SER146 3.4 42.1 1.0 CB B:SER144 3.7 44.1 0.5 CB B:SER144 3.7 46.9 0.5 CAZ B:1NN301 3.9 61.0 1.0 CG B:PRO89 4.3 47.6 1.0 OG B:SER144 4.4 43.2 0.5 CD2 B:LEU141 4.5 36.0 1.0 CB B:SER146 4.6 39.7 1.0 CB B:PRO89 4.6 45.5 1.0 O B:SER144 4.6 44.8 1.0 OAQ B:1NN301 4.6 65.2 1.0 CAI B:1NN301 4.7 51.8 1.0 CAY B:1NN301 4.8 61.0 1.0

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