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: 147MZ

Calculation Name: 4FKL-AB-MD339-md2_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: 2022-09-02

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 2658
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -18670760.752673
FMO2-HF: Nuclear repulsion 18372930.629423
FMO2-HF: Total energy -297830.12325
FMO2-MP2: Total energy -298645.662055


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.
-46.803672-27.79826327.326823-13.570049-32.7621830.039590


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.
-67.635-38.32934.404-21.238-42.475-0.04
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 : -0.038 / 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].
1A1MET10.71713.201-0.030-0.0300.0000.0000.0000.000
2A2GLU-1-0.66217.789-0.047-0.0470.0000.0000.0000.000
3A3ASN00.03714.230-0.002-0.0020.0000.0000.0000.000
4A4PHE00.01411.289-0.024-0.0240.0000.0000.0000.000
5A5GLN00.07113.3990.0150.0150.0000.0000.0000.000
6A6LYS10.86811.222-0.018-0.0180.0000.0000.0000.000
7A7VAL0-0.01410.429-0.007-0.0070.0000.0000.0000.000
8A8GLU-1-0.6168.599-1.008-1.0080.0000.0000.0000.000
9A9LYS10.8056.3431.4861.4860.0000.0000.0000.000
10A10ILE0-0.0273.057-2.251-0.2901.006-0.615-2.3520.006
11A11GLY00.0932.285-3.182-2.7013.116-1.783-1.814-0.001
12A12GLU-1-0.7152.288-0.547-1.0621.1610.899-1.545-0.005
13A13GLY00.0242.662-1.946-1.1941.120-0.757-1.116-0.012
14A14THR00.0375.062-0.526-0.437-0.001-0.005-0.0830.000
15A15TYR0-0.0087.341-0.439-0.4390.0000.0000.0000.000
16A16GLY00.0177.362-0.192-0.1920.0000.0000.0000.000
17A17VAL0-0.0075.7940.0000.0000.0000.0000.0000.000
18A18VAL0-0.0023.090-2.846-0.1391.037-0.784-2.9600.004
19A19TYR0-0.0355.305-1.011-0.794-0.001-0.008-0.2080.000
20A20LYS10.8245.6211.5961.5960.0000.0000.0000.000
21A21ALA0-0.0057.317-0.046-0.0460.0000.0000.0000.000
22A22ARG10.8529.4510.2870.2870.0000.0000.0000.000
23A23ASN00.00611.9710.0290.0290.0000.0000.0000.000
24A24LYS10.85713.5720.0440.0440.0000.0000.0000.000
25A25LEU00.00317.116-0.001-0.0010.0000.0000.0000.000
26A26THR00.01015.131-0.001-0.0010.0000.0000.0000.000
27A27GLY00.06815.585-0.004-0.0040.0000.0000.0000.000
28A28GLU-1-0.66511.284-0.090-0.0900.0000.0000.0000.000
29A29VAL00.0196.445-0.007-0.0070.0000.0000.0000.000
30A30VAL0-0.0215.8400.0330.0330.0000.0000.0000.000
31A31ALA00.0182.951-1.0750.2590.558-0.564-1.3270.004
32A32LEU0-0.0404.771-0.494-0.377-0.001-0.006-0.1100.000
33A33LYS10.8014.260-3.867-3.622-0.001-0.015-0.2280.000
34A34LYS10.8658.848-0.293-0.2930.0000.0000.0000.000
35A35ILE0-0.00110.9780.1250.1250.0000.0000.0000.000
36A36ARG10.80312.469-0.228-0.2280.0000.0000.0000.000
37A37LEU00.05913.3340.0910.0910.0000.0000.0000.000
38A38ASP-1-0.65215.7570.1540.1540.0000.0000.0000.000
39A39THR00.07616.978-0.003-0.0030.0000.0000.0000.000
40A40GLU-1-0.72618.7760.0360.0360.0000.0000.0000.000
41A41THR00.07721.126-0.001-0.0010.0000.0000.0000.000
42A42GLU-1-0.76817.5650.2490.2490.0000.0000.0000.000
43A43GLY00.05220.399-0.024-0.0240.0000.0000.0000.000
44A44VAL00.03918.0740.0180.0180.0000.0000.0000.000
45A45PRO00.03821.392-0.019-0.0190.0000.0000.0000.000
46A46SER00.07321.8740.0190.0190.0000.0000.0000.000
47A47THR0-0.07822.6790.0040.0040.0000.0000.0000.000
48A48ALA00.04918.5220.0130.0130.0000.0000.0000.000
49A49ILE0-0.02817.9090.0210.0210.0000.0000.0000.000
50A50ARG10.81318.420-0.164-0.1640.0000.0000.0000.000
51A51GLU-1-0.68318.2050.2830.2830.0000.0000.0000.000
52A52ILE00.03612.7670.0250.0250.0000.0000.0000.000
53A53SER00.00814.134-0.015-0.0150.0000.0000.0000.000
54A54LEU0-0.03216.538-0.027-0.0270.0000.0000.0000.000
55A55LEU00.01412.155-0.001-0.0010.0000.0000.0000.000
56A56LYS10.88112.289-0.073-0.0730.0000.0000.0000.000
57A57GLU-1-0.68413.3510.0940.0940.0000.0000.0000.000
58A58LEU00.02414.650-0.009-0.0090.0000.0000.0000.000
59A59ASN00.04310.6520.0970.0970.0000.0000.0000.000
60A60HIS00.07911.8700.0180.0180.0000.0000.0000.000
61A61PRO00.01411.5370.0830.0830.0000.0000.0000.000
62A62ASN00.01711.371-0.034-0.0340.0000.0000.0000.000
63A63ILE00.0118.8530.1210.1210.0000.0000.0000.000
64A64VAL0-0.0462.782-1.495-0.6710.803-0.415-1.2120.004
65A65LYS10.8656.039-0.299-0.2990.0000.0000.0000.000
66A66LEU00.0456.595-0.440-0.4400.0000.0000.0000.000
67A67LEU00.0057.6490.0590.0590.0000.0000.0000.000
68A68ASP-1-0.6899.3570.0670.0670.0000.0000.0000.000
69A69VAL00.02111.0290.0300.0300.0000.0000.0000.000
70A70ILE0-0.00713.358-0.028-0.0280.0000.0000.0000.000
71A71HIS00.05416.1360.0260.0260.0000.0000.0000.000
72A72THR0-0.00118.7820.0020.0020.0000.0000.0000.000
73A73GLU-1-0.62921.1140.0470.0470.0000.0000.0000.000
74A74ASN0-0.00423.4650.0160.0160.0000.0000.0000.000
75A75LYS10.77018.720-0.061-0.0610.0000.0000.0000.000
76A76LEU00.03214.3880.0020.0020.0000.0000.0000.000
77A77TYR00.01212.9190.0270.0270.0000.0000.0000.000
78A78LEU0-0.0398.742-0.014-0.0140.0000.0000.0000.000
79A79VAL0-0.0047.4310.0660.0660.0000.0000.0000.000
80A80PHE00.0053.355-0.2050.2770.024-0.078-0.4280.000
81A81GLU-1-0.6464.0400.0130.6310.000-0.327-0.291-0.001
82A82PHE00.0311.840-14.708-13.90311.132-5.331-6.606-0.042
83A83LEU0-0.0183.004-3.487-2.1650.172-0.308-1.1860.008
84A84HIS00.1272.650-4.028-2.7010.590-0.693-1.224-0.009
85A85GLN0-0.0585.077-0.261-0.191-0.001-0.002-0.0670.000
86A86ASP-1-0.7215.066-0.729-0.7290.0000.0000.0000.000
87A87LEU00.0337.147-0.212-0.2120.0000.0000.0000.000
88A88LYS10.8356.7200.1340.1340.0000.0000.0000.000
89A89LYS10.8148.5480.8030.8030.0000.0000.0000.000
90A90PHE00.08411.2060.0410.0410.0000.0000.0000.000
91A91MET0-0.01012.1420.0490.0490.0000.0000.0000.000
92A92ASP-1-0.66412.827-0.397-0.3970.0000.0000.0000.000
93A93ALA00.00814.7890.0180.0180.0000.0000.0000.000
94A94SER0-0.01916.6890.0220.0220.0000.0000.0000.000
95A95ALA00.01918.4300.0310.0310.0000.0000.0000.000
96A96LEU0-0.06320.1880.0140.0140.0000.0000.0000.000
97A97THR0-0.01021.4680.0150.0150.0000.0000.0000.000
98A98GLY00.06822.5540.0100.0100.0000.0000.0000.000
99A99ILE0-0.03616.876-0.009-0.0090.0000.0000.0000.000
100A100PRO00.01720.4020.0070.0070.0000.0000.0000.000
101A101LEU00.05821.3810.0200.0200.0000.0000.0000.000
102A102PRO00.02921.8590.0230.0230.0000.0000.0000.000
103A103LEU0-0.01616.8150.0130.0130.0000.0000.0000.000
104A104ILE0-0.01117.3940.0390.0390.0000.0000.0000.000
105A105LYS10.77417.854-0.103-0.1030.0000.0000.0000.000
106A106SER0-0.01218.4460.0320.0320.0000.0000.0000.000
107A107TYR00.00513.5500.0400.0400.0000.0000.0000.000
108A108LEU00.02214.4200.0720.0720.0000.0000.0000.000
109A109PHE00.01716.6370.0310.0310.0000.0000.0000.000
110A110GLN00.01514.3340.0610.0610.0000.0000.0000.000
111A111LEU0-0.03310.0770.0480.0480.0000.0000.0000.000
112A112LEU00.00614.1080.0300.0300.0000.0000.0000.000
113A113GLN00.02817.494-0.006-0.0060.0000.0000.0000.000
114A114GLY00.03414.466-0.024-0.0240.0000.0000.0000.000
115A115LEU0-0.01512.944-0.009-0.0090.0000.0000.0000.000
116A116ALA00.00016.342-0.026-0.0260.0000.0000.0000.000
117A117PHE00.03116.585-0.026-0.0260.0000.0000.0000.000
118A118CYS0-0.03013.997-0.034-0.0340.0000.0000.0000.000
119A119HIS0-0.02415.442-0.045-0.0450.0000.0000.0000.000
120A120SER00.07319.225-0.036-0.0360.0000.0000.0000.000
121A121HIS00.04219.711-0.029-0.0290.0000.0000.0000.000
122A122ARG10.77020.531-0.232-0.2320.0000.0000.0000.000
123A123VAL0-0.02015.7000.0210.0210.0000.0000.0000.000
124A124LEU00.02014.640-0.001-0.0010.0000.0000.0000.000
125A125HIS0-0.0346.027-0.240-0.2400.0000.0000.0000.000
126A126ARG10.82011.313-0.458-0.4580.0000.0000.0000.000
127A127ASP-1-0.7188.2911.3341.3340.0000.0000.0000.000
128A128LEU00.0278.3800.2260.2260.0000.0000.0000.000
129A129LYS10.8606.079-2.342-2.3420.0000.0000.0000.000
130A130PRO00.0866.8930.3860.3860.0000.0000.0000.000
131A131GLN00.0172.802-0.4210.9890.278-0.497-1.190-0.004
132A132ASN0-0.0992.501-1.0430.5941.017-1.004-1.651-0.003
133A133LEU00.0063.5700.0890.1180.0000.290-0.3200.000
134A134LEU00.0612.643-4.370-2.0664.523-1.260-5.5670.011
135A135ILE00.0135.673-0.131-0.1310.0000.0000.0000.000
136A136ASN00.0318.197-0.085-0.0850.0000.0000.0000.000
137A137THR00.04810.690-0.006-0.0060.0000.0000.0000.000
138A138GLU-1-0.67613.676-0.026-0.0260.0000.0000.0000.000
139A139GLY0-0.00914.5940.0150.0150.0000.0000.0000.000
140A140ALA00.00111.8450.0250.0250.0000.0000.0000.000
141A141ILE0-0.0219.406-0.010-0.0100.0000.0000.0000.000
142A142LYS10.7966.873-0.772-0.7720.0000.0000.0000.000
143A143LEU00.0246.2180.3480.3480.0000.0000.0000.000
144A144ALA00.0372.658-0.761-0.2360.793-0.287-1.0310.000
145A145ASP-1-0.6954.3543.8124.0770.000-0.021-0.2440.000
146A146PHE00.0766.302-0.206-0.2060.0000.0000.0000.000
147A147GLY00.0609.617-0.083-0.0830.0000.0000.0000.000
148A148LEU0-0.0108.527-0.123-0.1230.0000.0000.0000.000
149A149ALA00.02312.107-0.099-0.0990.0000.0000.0000.000
150A150ARG10.85013.774-0.420-0.4200.0000.0000.0000.000
151A151ALA00.00215.168-0.061-0.0610.0000.0000.0000.000
152A152PHE0-0.03512.121-0.071-0.0710.0000.0000.0000.000
153A153GLY00.04115.891-0.062-0.0620.0000.0000.0000.000
154A154VAL00.01311.9050.0810.0810.0000.0000.0000.000
155A155PRO0-0.00112.387-0.082-0.0820.0000.0000.0000.000
156A156VAL00.03614.8410.0400.0400.0000.0000.0000.000
157A157ARG10.85313.575-0.109-0.1090.0000.0000.0000.000
158A158THR00.0038.2750.0810.0810.0000.0000.0000.000
159A159TYR0-0.0027.398-0.055-0.0550.0000.0000.0000.000
160A160THR00.0088.184-0.049-0.0490.0000.0000.0000.000
161A161HIS00.02810.656-0.006-0.0060.0000.0000.0000.000
162A162GLU-1-0.62510.558-0.351-0.3510.0000.0000.0000.000
163A163VAL0-0.00912.3130.0710.0710.0000.0000.0000.000
164A164VAL00.01510.5200.0300.0300.0000.0000.0000.000
165A165THR0-0.06410.998-0.103-0.1030.0000.0000.0000.000
166A166LEU0-0.00112.7100.0000.0000.0000.0000.0000.000
167A167TRP00.02812.9490.0120.0120.0000.0000.0000.000
168A168TYR0-0.03611.128-0.005-0.0050.0000.0000.0000.000
169A169ARG10.79414.804-0.332-0.3320.0000.0000.0000.000
170A170ALA00.07616.626-0.043-0.0430.0000.0000.0000.000
171A171PRO00.03219.318-0.007-0.0070.0000.0000.0000.000
172A172GLU-1-0.68721.7570.2740.2740.0000.0000.0000.000
173A173ILE0-0.03217.413-0.010-0.0100.0000.0000.0000.000
174A174LEU00.00019.871-0.005-0.0050.0000.0000.0000.000
175A175LEU0-0.03222.590-0.023-0.0230.0000.0000.0000.000
176A176GLY00.05024.040-0.014-0.0140.0000.0000.0000.000
177A177CYS0-0.02124.6770.0040.0040.0000.0000.0000.000
178A178LYS10.91122.956-0.161-0.1610.0000.0000.0000.000
179A179TYR00.09023.1730.0200.0200.0000.0000.0000.000
180A180TYR00.00717.2380.0100.0100.0000.0000.0000.000
181A181SER00.01321.8730.0190.0190.0000.0000.0000.000
182A182THR00.09018.4460.0070.0070.0000.0000.0000.000
183A183ALA00.00218.1800.0370.0370.0000.0000.0000.000
184A184VAL0-0.07015.943-0.003-0.0030.0000.0000.0000.000
185A185ASP-1-0.71113.9690.6960.6960.0000.0000.0000.000
186A186ILE0-0.03615.2530.0270.0270.0000.0000.0000.000
187A187TRP00.08417.680-0.021-0.0210.0000.0000.0000.000
188A188SER0-0.00812.941-0.011-0.0110.0000.0000.0000.000
189A189LEU0-0.02613.1170.0040.0040.0000.0000.0000.000
190A190GLY00.03215.000-0.029-0.0290.0000.0000.0000.000
191A191CYS0-0.01216.042-0.042-0.0420.0000.0000.0000.000
192A192ILE00.01710.620-0.040-0.0400.0000.0000.0000.000
193A193PHE0-0.05514.961-0.042-0.0420.0000.0000.0000.000
194A194ALA00.06717.621-0.034-0.0340.0000.0000.0000.000
195A195GLU-1-0.69414.6720.1600.1600.0000.0000.0000.000
196A196MET0-0.00213.975-0.046-0.0460.0000.0000.0000.000
197A197VAL00.02117.489-0.034-0.0340.0000.0000.0000.000
198A198THR0-0.00220.581-0.022-0.0220.0000.0000.0000.000
199A199ARG10.76518.989-0.026-0.0260.0000.0000.0000.000
200A200ARG10.84318.346-0.082-0.0820.0000.0000.0000.000
201A201ALA00.00016.5360.0260.0260.0000.0000.0000.000
202A202LEU00.05918.322-0.023-0.0230.0000.0000.0000.000
203A203PHE00.01219.648-0.020-0.0200.0000.0000.0000.000
204A204PRO00.08518.3510.0220.0220.0000.0000.0000.000
205A205GLY00.05118.765-0.024-0.0240.0000.0000.0000.000
206A206ASP-1-0.69818.2770.0380.0380.0000.0000.0000.000
207A207SER00.01519.7460.0020.0020.0000.0000.0000.000
208A208GLU-1-0.69320.3130.2210.2210.0000.0000.0000.000
209A209ILE00.01621.8990.0060.0060.0000.0000.0000.000
210A210ASP-1-0.67422.9090.0700.0700.0000.0000.0000.000
211A211GLN0-0.08318.838-0.019-0.0190.0000.0000.0000.000
212A212LEU00.04022.3460.0070.0070.0000.0000.0000.000
213A213PHE00.00424.845-0.003-0.0030.0000.0000.0000.000
214A214ARG10.84622.750-0.075-0.0750.0000.0000.0000.000
215A215ILE00.02321.912-0.004-0.0040.0000.0000.0000.000
216A216PHE0-0.02025.634-0.007-0.0070.0000.0000.0000.000
217A217ARG10.84926.877-0.063-0.0630.0000.0000.0000.000
218A218THR0-0.04924.953-0.011-0.0110.0000.0000.0000.000
219A219LEU0-0.00126.260-0.002-0.0020.0000.0000.0000.000
220A220GLY00.04329.135-0.003-0.0030.0000.0000.0000.000
221A221THR0-0.01830.6050.0120.0120.0000.0000.0000.000
222A222PRO00.00829.538-0.006-0.0060.0000.0000.0000.000
223A223ASP-1-0.63332.4230.0780.0780.0000.0000.0000.000
224A224GLU-1-0.56535.0030.0970.0970.0000.0000.0000.000
225A225VAL00.02736.9440.0030.0030.0000.0000.0000.000
226A226VAL0-0.03931.9670.0000.0000.0000.0000.0000.000
227A227TRP00.00126.4540.0070.0070.0000.0000.0000.000
228A228PRO00.02232.776-0.002-0.0020.0000.0000.0000.000
229A229GLY00.03431.915-0.004-0.0040.0000.0000.0000.000
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