Results

SMALLMOLECULE+ION

ATP (composite ligand, containing Adenosine Triphosphate)

ATP-A-501

Composite ligand consists of ATP:A:501, MG:A:502.

Interacting chains: A

Protein
Ligand
Water
Charge Center
Aromatic Ring Center
Metal Ion
Hydrophobic Interaction
Hydrogen Bond
Water Bridge
π-Stacking (parallel)
π-Stacking (perpendicular)
π-Cation Interaction
Halogen Bond
Salt Bridge
Metal Complexation
Hydrogen Bonds
Index Residue AA Distance H-A Distance D-A Donor Angle Protein donor? Side chain Donor Atom Acceptor Atom
1 58A TYR 3.26 4.03 140.49 59 [O3] 2153 [N2]
2 59A ILE 1.91 2.75 142.96 2141 [O3] 63 [O2]
3 61A ILE 1.87 2.85 175.91 77 [Nam] 2134 [O3]
4 86A GLU 2.03 2.91 148.73 2150 [Npl] 271 [O2]
5 87A LYS 2.81 3.15 100.20 285 [N3] 2139 [O3]
6 88A VAL 2.09 3.04 160.46 286 [Nam] 2147 [N2]
7 92A ASN 1.92 2.90 176.52 321 [Nam] 2143 [O3]
8 111A ARG 2.46 3.23 134.93 480 [Ng+] 2141 [O3]
9 111A ARG 1.88 2.81 157.38 481 [Ng+] 2141 [O3]
Water Bridges
Index Residue AA Dist. A-W Dist. D-W Donor Angle Water Angle Protein donor? Donor Atom Acceptor Atom Water Atom
1 91A THR 3.97 3.30 124.64 72.44 312 [O3] 2126 [O2] 2188
2 111A ARG 3.65 2.58 128.50 85.85 2127 [O3] 478 [Ng+] 2188
3 193A GLN 2.93 3.53 102.79 77.90 1139 [Nam] 2125 [O3] 2166
4 307A LYS 2.70 3.15 107.40 114.96 2046 [N3] 2134 [O3] 2239
5 307A LYS 3.95 3.15 107.40 133.31 2046 [N3] 2133 [O2] 2239
6 309A ARG 4.06 2.95 170.47 76.62 2064 [Ng+] 2135 [O3] 2304
7 309A ARG 2.95 3.27 130.29 109.02 2065 [Ng+] 2130 [O3] 2172
8 309A ARG 3.79 3.27 130.29 119.45 2065 [Ng+] 2129 [O2] 2172
9 309A ARG 3.40 3.55 134.55 126.56 2065 [Ng+] 2133 [O2] 2304
π-Stacking
Index Residue AA Distance Angle Offset Stacking Type Ligand Atoms
1 209A PHE 3.71 12.80 0.84 P 2148, 2149, 2151, 2152, 2153, 2154
Salt Bridges
Index Residue AA Distance Protein positive? Ligand Group Ligand Atoms
1 87A LYS 3.74 Phosphate 2132, 2132, 2133, 2134, 2135, 2136
2 87A LYS 4.03 Phosphate 2128, 2128, 2129, 2130, 2131, 2135
3 111A ARG 4.92 Phosphate 2124, 2124, 2131, 2125, 2126, 2127
4 307A LYS 3.55 Phosphate 2132, 2132, 2133, 2134, 2135, 2136
5 309A ARG 4.83 Phosphate 2132, 2132, 2133, 2134, 2135, 2136
6 309A ARG 4.80 Phosphate 2128, 2128, 2129, 2130, 2131, 2135
Metal Complexes
Index Residue AA Metal Target Distance Location
Complex 1: Mg, octahedral (6)
1 501A ATP 2123 2125 2.09 ligand
2 501A ATP 2123 2130 2.06 ligand
3 514A HOH 2123 2166 2.07 water
4 520A HOH 2123 2172 2.11 water
5 528A HOH 2123 2180 2.13 water
6 530A HOH 2123 2182 2.04 water