FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2025-04-23

All entries: 37539

Number of unique PDB entries: 7791

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FMODB ID: 1471Z

Calculation Name: 4FKL-AB-MD339-md5_22ns

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: 4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine

ligand 3-letter code: CK2

PDB ID: 4FKL

Chain ID: AB

ChEMBL ID: CHEMBL301

UniProt ID: P24941

Base Structure: MD

Registration Date: 2022-09-05

Reference: K. Takaba et al., Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy, J. Comput. Chem., 43, 1362-1371, 2022.

DOI: 10.1002/jcc.26940

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptHLSolv
Protonation BaseStructure_original
Complement BaseStructure_original
Water Water molecules within 6 angstrom of a protein-ligand complex.
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 2661
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -18633601.769965
FMO2-HF: Nuclear repulsion 18335543.725163
FMO2-HF: Total energy -298058.044802
FMO2-MP2: Total energy -298873.9346


3D Structure
Snapshot
 
Ligand structure

LIG

ligand structure
Ligand Interaction
ligand interaction
Ligand binding energy (frag 299 : frag 1-298)
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-48.658171-34.58971931.840801-14.718233-31.1910200.043266


Interactive mode: IFIE and PIEDA for fragment #299(A:299:LIG)


Summations of interaction energy for fragment #299(A:299:LIG)
IFIE [kcal/mol] PIEDA [kcal/mol] Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level. ESElectro static interaction energy. EXExchange-repulsion energy. CT+mixCharge transfer and mixing terms energy. DI(MP2)Dispersion energy. q(I=>J)Charge transfer value from I to J fragments.
-91.341-70.7263.135-32.701-51.054-0.06
Interaction energy analysis for fragmet #299(A:299:LIG)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : ******
Distance from base fragment(s) [Å]
Dist
Interaction energy by IFIE and PIEDA
[kcal/mol]
| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >
Fragment charge [e]
FCHARGE q_Mulliken
q_NPA q(I=>J)
Residue
Res #    RES   
Sort
Graph Options
X Axis Label
Y Axis Max Y Axis Min
Display   
frag_NumFragment number. ChainChain species. Res #Residue number. RES3-letter code of amino acid residue, ligand and solvent molecule. FCHARGEFormal charge [e]. q_MullikenFragment charge evaluated by Mulliken charge [e]. q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. DISTDistance from Ligand [Å]. TotalIFIE at MP2 level [kcal/mol]. ESElectro static interaction energy by PIEDA [kcal/mol]. EXExchange-repulsion energy by PIEDA [kcal/mol]. CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. DI(MP2)Dispersion energy by PIEDA [kcal/mol]. q(I=>J)Charge transfer value from I to J fragmens [e].
1A1MET10.79712.058-0.712-0.7120.0000.0000.0000.000
2A2GLU-1-0.66517.2240.3410.3410.0000.0000.0000.000
3A3ASN00.03614.534-0.111-0.1110.0000.0000.0000.000
4A4PHE00.07910.7610.0180.0180.0000.0000.0000.000
5A5GLN0-0.00712.3040.2430.2430.0000.0000.0000.000
6A6LYS10.81311.122-0.979-0.9790.0000.0000.0000.000
7A7VAL0-0.01010.698-0.213-0.2130.0000.0000.0000.000
8A8GLU-1-0.6088.738-0.289-0.2890.0000.0000.0000.000
9A9LYS10.7997.8750.4390.4390.0000.0000.0000.000
10A10ILE0-0.0212.811-1.716-0.6512.013-0.659-2.4180.006
11A11GLY00.0893.327-2.170-1.4940.036-0.140-0.5720.000
12A12GLU-1-0.7083.5660.8201.1400.004-0.066-0.2570.000
13A13GLY00.0063.799-1.538-1.3470.003-0.048-0.1460.000
14A14THR00.0274.7480.4720.605-0.001-0.009-0.1230.000
15A15TYR00.0355.009-0.268-0.2680.0000.0000.0000.000
16A16GLY00.0435.6960.2200.2200.0000.0000.0000.000
17A17VAL0-0.0335.216-0.123-0.1230.0000.0000.0000.000
18A18VAL0-0.0093.022-1.532-0.1941.499-0.479-2.3580.001
19A19TYR00.0126.348-1.259-1.057-0.001-0.003-0.1980.000
20A20LYS10.8476.1020.7700.7700.0000.0000.0000.000
21A21ALA00.0427.331-0.580-0.5800.0000.0000.0000.000
22A22ARG10.7659.455-0.465-0.4650.0000.0000.0000.000
23A23ASN00.01911.143-0.027-0.0270.0000.0000.0000.000
24A24LYS10.74312.529-0.496-0.4960.0000.0000.0000.000
25A25LEU0-0.00415.894-0.059-0.0590.0000.0000.0000.000
26A26THR0-0.04013.528-0.026-0.0260.0000.0000.0000.000
27A27GLY00.08215.355-0.058-0.0580.0000.0000.0000.000
28A28GLU-1-0.71811.2020.2350.2350.0000.0000.0000.000
29A29VAL00.0127.1350.1100.1100.0000.0000.0000.000
30A30VAL0-0.0335.557-0.244-0.2440.0000.0000.0000.000
31A31ALA00.0292.501-0.600-0.3553.663-1.175-2.7330.008
32A32LEU0-0.0694.226-1.316-0.8480.008-0.077-0.3990.000
33A33LYS10.7824.183-4.212-3.989-0.001-0.018-0.2030.000
34A34LYS10.8487.597-1.062-1.0620.0000.0000.0000.000
35A35ILE0-0.0219.6630.1810.1810.0000.0000.0000.000
36A36ARG10.85910.753-0.883-0.8830.0000.0000.0000.000
37A37LEU00.0139.653-0.049-0.0490.0000.0000.0000.000
38A38ASP-1-0.68112.7220.2850.2850.0000.0000.0000.000
39A39THR00.03115.8190.0380.0380.0000.0000.0000.000
40A40GLU-1-0.60818.2500.2140.2140.0000.0000.0000.000
41A41THR0-0.01017.039-0.015-0.0150.0000.0000.0000.000
42A42GLU-1-0.66417.7970.4300.4300.0000.0000.0000.000
43A43GLY00.03618.1730.0710.0710.0000.0000.0000.000
44A44VAL00.01016.414-0.022-0.0220.0000.0000.0000.000
45A45PRO00.08519.6210.0010.0010.0000.0000.0000.000
46A46SER00.01120.3700.0320.0320.0000.0000.0000.000
47A47THR00.00721.7920.0130.0130.0000.0000.0000.000
48A48ALA00.03217.340-0.017-0.0170.0000.0000.0000.000
49A49ILE0-0.00716.5740.0150.0150.0000.0000.0000.000
50A50ARG10.86517.751-0.218-0.2180.0000.0000.0000.000
51A51GLU-1-0.70514.7750.2760.2760.0000.0000.0000.000
52A52ILE00.02512.2340.0030.0030.0000.0000.0000.000
53A53SER0-0.03414.363-0.018-0.0180.0000.0000.0000.000
54A54LEU00.00716.870-0.034-0.0340.0000.0000.0000.000
55A55LEU0-0.0219.431-0.030-0.0300.0000.0000.0000.000
56A56LYS10.80112.233-0.353-0.3530.0000.0000.0000.000
57A57GLU-1-0.65613.9510.0510.0510.0000.0000.0000.000
58A58LEU0-0.00611.718-0.039-0.0390.0000.0000.0000.000
59A59ASN00.00211.072-0.122-0.1220.0000.0000.0000.000
60A60HIS00.06712.0030.0290.0290.0000.0000.0000.000
61A61PRO00.01911.728-0.072-0.0720.0000.0000.0000.000
62A62ASN00.01811.268-0.020-0.0200.0000.0000.0000.000
63A63ILE0-0.0327.6800.0600.0600.0000.0000.0000.000
64A64VAL00.0173.124-0.6790.0060.023-0.144-0.5630.000
65A65LYS10.8346.2760.2670.2670.0000.0000.0000.000
66A66LEU00.0136.457-0.219-0.2190.0000.0000.0000.000
67A67LEU0-0.0066.8040.0130.0130.0000.0000.0000.000
68A68ASP-1-0.6609.4510.4690.4690.0000.0000.0000.000
69A69VAL0-0.00310.2190.1490.1490.0000.0000.0000.000
70A70ILE0-0.05212.201-0.064-0.0640.0000.0000.0000.000
71A71HIS00.06915.080-0.010-0.0100.0000.0000.0000.000
72A72THR00.02318.084-0.045-0.0450.0000.0000.0000.000
73A73GLU-1-0.70220.0950.4360.4360.0000.0000.0000.000
74A74ASN0-0.00421.222-0.011-0.0110.0000.0000.0000.000
75A75LYS10.88417.289-0.428-0.4280.0000.0000.0000.000
76A76LEU0-0.02413.017-0.027-0.0270.0000.0000.0000.000
77A77TYR0-0.00311.1210.0720.0720.0000.0000.0000.000
78A78LEU00.0087.717-0.227-0.2270.0000.0000.0000.000
79A79VAL0-0.0046.5240.6790.6790.0000.0000.0000.000
80A80PHE00.0212.599-2.111-1.1770.404-0.333-1.0060.001
81A81GLU-1-0.6444.053-0.1560.7000.002-0.425-0.433-0.001
82A82PHE00.0201.741-15.759-18.14616.466-7.114-6.964-0.029
83A83LEU00.0332.485-3.473-2.8350.5520.645-1.8350.006
84A84HIS00.0392.509-6.543-4.9921.051-1.029-1.574-0.016
85A85GLN00.0674.8930.1930.255-0.001-0.003-0.0580.000
86A86ASP-1-0.7175.118-3.294-3.2940.0000.0000.0000.000
87A87LEU00.0817.1600.2390.2390.0000.0000.0000.000
88A88LYS10.8617.1441.2341.2340.0000.0000.0000.000
89A89LYS10.8888.1972.0372.0370.0000.0000.0000.000
90A90PHE00.0509.8950.2250.2250.0000.0000.0000.000
91A91MET00.02111.9990.1780.1780.0000.0000.0000.000
92A92ASP-1-0.68012.774-0.673-0.6730.0000.0000.0000.000
93A93ALA00.06514.2790.1000.1000.0000.0000.0000.000
94A94SER00.00216.0980.1030.1030.0000.0000.0000.000
95A95ALA00.02417.2390.0700.0700.0000.0000.0000.000
96A96LEU0-0.07819.0800.0520.0520.0000.0000.0000.000
97A97THR00.01722.0650.0340.0340.0000.0000.0000.000
98A98GLY00.06420.1410.0300.0300.0000.0000.0000.000
99A99ILE0-0.05216.776-0.010-0.0100.0000.0000.0000.000
100A100PRO00.04920.9470.0200.0200.0000.0000.0000.000
101A101LEU00.02522.066-0.021-0.0210.0000.0000.0000.000
102A102PRO00.06823.434-0.006-0.0060.0000.0000.0000.000
103A103LEU00.04117.7020.0010.0010.0000.0000.0000.000
104A104ILE0-0.03418.609-0.012-0.0120.0000.0000.0000.000
105A105LYS10.75119.4400.1700.1700.0000.0000.0000.000
106A106SER00.02619.6190.0240.0240.0000.0000.0000.000
107A107TYR0-0.07314.089-0.002-0.0020.0000.0000.0000.000
108A108LEU00.01615.5050.0040.0040.0000.0000.0000.000
109A109PHE00.03517.3310.0290.0290.0000.0000.0000.000
110A110GLN00.01514.6730.0200.0200.0000.0000.0000.000
111A111LEU0-0.00810.7620.0220.0220.0000.0000.0000.000
112A112LEU0-0.04213.9020.0530.0530.0000.0000.0000.000
113A113GLN00.03216.6380.0130.0130.0000.0000.0000.000
114A114GLY00.05512.7510.0220.0220.0000.0000.0000.000
115A115LEU00.00112.2570.0490.0490.0000.0000.0000.000
116A116ALA00.04914.1700.0350.0350.0000.0000.0000.000
117A117PHE0-0.05814.4760.0230.0230.0000.0000.0000.000
118A118CYS0-0.02311.8180.0350.0350.0000.0000.0000.000
119A119HIS00.03214.384-0.001-0.0010.0000.0000.0000.000
120A120SER00.03617.1960.0070.0070.0000.0000.0000.000
121A121HIS0-0.02415.509-0.034-0.0340.0000.0000.0000.000
122A122ARG10.86817.399-0.097-0.0970.0000.0000.0000.000
123A123VAL0-0.01912.9680.0230.0230.0000.0000.0000.000
124A124LEU0-0.01914.019-0.040-0.0400.0000.0000.0000.000
125A125HIS00.0485.931-0.245-0.2450.0000.0000.0000.000
126A126ARG10.78611.396-0.138-0.1380.0000.0000.0000.000
127A127ASP-1-0.6658.0650.2830.2830.0000.0000.0000.000
128A128LEU00.0188.3670.0800.0800.0000.0000.0000.000
129A129LYS10.8785.3780.2120.2120.0000.0000.0000.000
130A130PRO00.0187.0810.0550.0550.0000.0000.0000.000
131A131GLN00.0432.934-0.1260.2940.062-0.081-0.4020.000
132A132ASN0-0.0683.008-4.934-2.9020.175-1.036-1.170-0.007
133A133LEU0-0.0154.590-0.0100.200-0.001-0.011-0.1990.000
134A134LEU00.0102.630-3.742-1.0593.041-0.980-4.7440.003
135A135ILE00.0206.4750.3540.3540.0000.0000.0000.000
136A136ASN00.0608.091-0.110-0.1100.0000.0000.0000.000
137A137THR00.07510.4970.0510.0510.0000.0000.0000.000
138A138GLU-1-0.71713.427-0.276-0.2760.0000.0000.0000.000
139A139GLY00.04614.7040.0470.0470.0000.0000.0000.000
140A140ALA0-0.00713.3810.0270.0270.0000.0000.0000.000
141A141ILE0-0.02910.271-0.102-0.1020.0000.0000.0000.000
142A142LYS10.7807.2930.7140.7140.0000.0000.0000.000
143A143LEU00.0056.710-0.003-0.0030.0000.0000.0000.000
144A144ALA00.0422.411-0.392-0.8502.205-0.583-1.1640.000
145A145ASP-1-0.6952.6424.5826.4920.639-0.947-1.601-0.014
146A146PHE00.0395.005-0.201-0.127-0.001-0.004-0.0680.000
147A147GLY00.0318.621-0.008-0.0080.0000.0000.0000.000
148A148LEU0-0.0037.217-0.050-0.0500.0000.0000.0000.000
149A149ALA00.03410.846-0.037-0.0370.0000.0000.0000.000
150A150ARG10.79413.172-0.301-0.3010.0000.0000.0000.000
151A151ALA0-0.01013.555-0.038-0.0380.0000.0000.0000.000
152A152PHE00.04613.076-0.024-0.0240.0000.0000.0000.000
153A153GLY00.03213.867-0.078-0.0780.0000.0000.0000.000
154A154VAL0-0.02311.1220.1160.1160.0000.0000.0000.000
155A155PRO00.0259.119-0.112-0.1120.0000.0000.0000.000
156A156VAL00.01511.614-0.033-0.0330.0000.0000.0000.000
157A157ARG10.79913.591-0.097-0.0970.0000.0000.0000.000
158A158THR00.01210.7520.0940.0940.0000.0000.0000.000
159A159TYR00.00710.936-0.023-0.0230.0000.0000.0000.000
160A160THR00.02014.3760.0060.0060.0000.0000.0000.000
161A161HIS00.01215.938-0.023-0.0230.0000.0000.0000.000
162A162GLU-1-0.70114.769-0.202-0.2020.0000.0000.0000.000
163A163VAL00.00314.4210.0290.0290.0000.0000.0000.000
164A164VAL0-0.0089.783-0.078-0.0780.0000.0000.0000.000
165A165THR00.0009.5950.0140.0140.0000.0000.0000.000
166A166LEU00.02711.0790.0480.0480.0000.0000.0000.000
167A167TRP0-0.03811.7920.0120.0120.0000.0000.0000.000
168A168TYR00.00411.074-0.053-0.0530.0000.0000.0000.000
169A169ARG10.79613.0900.0160.0160.0000.0000.0000.000
170A170ALA00.02715.520-0.024-0.0240.0000.0000.0000.000
171A171PRO00.00418.6750.0120.0120.0000.0000.0000.000
172A172GLU-1-0.69020.7120.0170.0170.0000.0000.0000.000
173A173ILE0-0.00715.6760.0070.0070.0000.0000.0000.000
174A174LEU0-0.00318.0040.0110.0110.0000.0000.0000.000
175A175LEU00.02221.105-0.005-0.0050.0000.0000.0000.000
176A176GLY00.04122.9890.0020.0020.0000.0000.0000.000
177A177CYS0-0.05623.0450.0140.0140.0000.0000.0000.000
178A178LYS10.85623.101-0.068-0.0680.0000.0000.0000.000
179A179TYR0-0.03925.2400.0130.0130.0000.0000.0000.000
180A180TYR00.02618.003-0.002-0.0020.0000.0000.0000.000
181A181SER00.01821.2400.0070.0070.0000.0000.0000.000
182A182THR00.10317.632-0.003-0.0030.0000.0000.0000.000
183A183ALA00.00818.107-0.001-0.0010.0000.0000.0000.000
184A184VAL0-0.02716.042-0.022-0.0220.0000.0000.0000.000
185A185ASP-1-0.72313.5700.2110.2110.0000.0000.0000.000
186A186ILE0-0.01315.633-0.033-0.0330.0000.0000.0000.000
187A187TRP00.07017.529-0.022-0.0220.0000.0000.0000.000
188A188SER00.00413.122-0.015-0.0150.0000.0000.0000.000
189A189LEU0-0.02214.441-0.061-0.0610.0000.0000.0000.000
190A190GLY00.05315.623-0.038-0.0380.0000.0000.0000.000
191A191CYS0-0.09014.978-0.018-0.0180.0000.0000.0000.000
192A192ILE0-0.00911.046-0.052-0.0520.0000.0000.0000.000
193A193PHE00.01714.770-0.030-0.0300.0000.0000.0000.000
194A194ALA00.04318.123-0.002-0.0020.0000.0000.0000.000
195A195GLU-1-0.66913.452-0.642-0.6420.0000.0000.0000.000
196A196MET0-0.00114.2260.0070.0070.0000.0000.0000.000
197A197VAL00.03717.816-0.008-0.0080.0000.0000.0000.000
198A198THR00.01120.4410.0190.0190.0000.0000.0000.000
199A199ARG10.83818.5270.3190.3190.0000.0000.0000.000
200A200ARG10.79918.1230.2360.2360.0000.0000.0000.000
201A201ALA00.05615.7670.0070.0070.0000.0000.0000.000
202A202LEU00.02817.0760.0340.0340.0000.0000.0000.000
203A203PHE0-0.03318.0760.0320.0320.0000.0000.0000.000
204A204PRO00.04317.729-0.009-0.0090.0000.0000.0000.000
205A205GLY00.09417.8650.0420.0420.0000.0000.0000.000
206A206ASP-1-0.73917.668-0.227-0.2270.0000.0000.0000.000
207A207SER00.00619.0290.0170.0170.0000.0000.0000.000
208A208GLU-1-0.60717.4040.0150.0150.0000.0000.0000.000
209A209ILE00.03719.4080.0050.0050.0000.0000.0000.000
210A210ASP-1-0.68522.483-0.098-0.0980.0000.0000.0000.000
211A211GLN00.05318.127-0.018-0.0180.0000.0000.0000.000
212A212LEU0-0.00121.408-0.010-0.0100.0000.0000.0000.000
213A213PHE00.00923.710-0.006-0.0060.0000.0000.0000.000
214A214ARG10.75821.7510.1580.1580.0000.0000.0000.000
215A215ILE00.00020.414-0.014-0.0140.0000.0000.0000.000
216A216PHE0-0.01823.482-0.001-0.0010.0000.0000.0000.000
217A217ARG10.86623.3790.1850.1850.0000.0000.0000.000
218A218THR0-0.02422.5680.0070.0070.0000.0000.0000.000
219A219LEU00.02823.958-0.008-0.0080.0000.0000.0000.000
220A220GLY00.03926.5630.0080.0080.0000.0000.0000.000
221A221THR0-0.04628.566-0.001-0.0010.0000.0000.0000.000
222A222PRO00.02528.5690.0010.0010.0000.0000.0000.000
223A223ASP-1-0.66630.954-0.032-0.0320.0000.0000.0000.000
224A224GLU-1-0.58633.915-0.010-0.0100.0000.0000.0000.000
225A225VAL0-0.01136.0330.0030.0030.0000.0000.0000.000
226A226VAL0-0.01931.369-0.001-0.0010.0000.0000.0000.000
227A227TRP0-0.02125.670-0.002-0.0020.0000.0000.0000.000
228A228PRO00.02432.0060.0010.0010.0000.0000.0000.000
229A229GLY00.08632.7340.0050.0050.0000.0000.0000.000
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