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: 22JYR

Calculation Name: 4FKL-AB-MD339-md5_42ns

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 2702
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -18855314.800601
FMO2-HF: Nuclear repulsion 18554139.801
FMO2-HF: Total energy -301174.999601
FMO2-MP2: Total energy -301999.141182


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.
-44.605292-28.34908727.200806-14.487280-28.9697310.042787


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.
-73.326-45.336.524-23.423-41.127-0.023
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 : -0.025 / 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].
1A1MET10.79322.181-0.237-0.2370.0000.0000.0000.000
2A2GLU-1-0.60216.6080.4540.4540.0000.0000.0000.000
3A3ASN00.07313.941-0.085-0.0850.0000.0000.0000.000
4A4PHE00.02210.6210.0140.0140.0000.0000.0000.000
5A5GLN0-0.01712.7400.1110.1110.0000.0000.0000.000
6A6LYS10.86012.113-0.493-0.4930.0000.0000.0000.000
7A7VAL0-0.02311.332-0.123-0.1230.0000.0000.0000.000
8A8GLU-1-0.6709.887-0.369-0.3690.0000.0000.0000.000
9A9LYS10.8917.6340.6410.6410.0000.0000.0000.000
10A10ILE0-0.0343.513-1.318-0.2030.118-0.283-0.9500.001
11A11GLY00.0822.487-1.852-1.0800.629-0.491-0.910-0.001
12A12GLU-1-0.6672.7790.4801.0130.2050.013-0.752-0.002
13A13GLY00.0263.806-1.193-0.8680.015-0.090-0.2490.000
14A14THR0-0.0224.5190.5830.655-0.001-0.002-0.0690.000
15A15TYR00.0845.114-0.188-0.1880.0000.0000.0000.000
16A16GLY0-0.0235.4920.3010.3010.0000.0000.0000.000
17A17VAL0-0.0134.507-0.822-0.762-0.001-0.009-0.0490.000
18A18VAL00.0083.012-2.307-0.2132.474-0.893-3.6750.001
19A19TYR00.0085.578-1.172-1.005-0.001-0.011-0.1560.000
20A20LYS10.8066.9461.0641.0640.0000.0000.0000.000
21A21ALA0-0.0057.975-0.286-0.2860.0000.0000.0000.000
22A22ARG10.8089.268-0.234-0.2340.0000.0000.0000.000
23A23ASN00.00210.868-0.055-0.0550.0000.0000.0000.000
24A24LYS10.79912.455-0.281-0.2810.0000.0000.0000.000
25A25LEU00.05615.851-0.037-0.0370.0000.0000.0000.000
26A26THR00.05913.893-0.012-0.0120.0000.0000.0000.000
27A27GLY00.09415.145-0.033-0.0330.0000.0000.0000.000
28A28GLU-1-0.70710.4380.1950.1950.0000.0000.0000.000
29A29VAL0-0.0677.3520.0670.0670.0000.0000.0000.000
30A30VAL00.0235.427-0.165-0.1650.0000.0000.0000.000
31A31ALA00.0242.848-1.2940.0230.700-0.557-1.4600.005
32A32LEU0-0.0474.910-1.022-0.809-0.001-0.008-0.2040.000
33A33LYS10.7863.457-5.048-4.4890.005-0.087-0.4780.000
34A34LYS10.8538.710-0.676-0.6760.0000.0000.0000.000
35A35ILE0-0.00510.3270.1100.1100.0000.0000.0000.000
36A36ARG10.84612.544-0.354-0.3540.0000.0000.0000.000
37A37LEU0-0.0069.2620.0280.0280.0000.0000.0000.000
38A38ASP-1-0.66212.9030.1980.1980.0000.0000.0000.000
39A39THR00.03816.6310.0130.0130.0000.0000.0000.000
40A40GLU-1-0.57517.8200.1110.1110.0000.0000.0000.000
41A41THR0-0.01317.5000.0260.0260.0000.0000.0000.000
42A42GLU-1-0.64517.4910.3030.3030.0000.0000.0000.000
43A43GLY00.05319.0170.0150.0150.0000.0000.0000.000
44A44VAL00.02117.948-0.008-0.0080.0000.0000.0000.000
45A45PRO0-0.02820.9410.0010.0010.0000.0000.0000.000
46A46SER00.04621.7860.0160.0160.0000.0000.0000.000
47A47THR00.01821.8770.0100.0100.0000.0000.0000.000
48A48ALA0-0.04919.868-0.007-0.0070.0000.0000.0000.000
49A49ILE00.05014.3520.0090.0090.0000.0000.0000.000
50A50ARG10.83717.182-0.163-0.1630.0000.0000.0000.000
51A51GLU-1-0.68614.9750.2190.2190.0000.0000.0000.000
52A52ILE00.01811.625-0.013-0.0130.0000.0000.0000.000
53A53SER0-0.01814.236-0.008-0.0080.0000.0000.0000.000
54A54LEU0-0.02916.655-0.024-0.0240.0000.0000.0000.000
55A55LEU00.01510.242-0.017-0.0170.0000.0000.0000.000
56A56LYS10.80511.713-0.293-0.2930.0000.0000.0000.000
57A57GLU-1-0.61412.7770.0950.0950.0000.0000.0000.000
58A58LEU0-0.00915.525-0.022-0.0220.0000.0000.0000.000
59A59ASN00.0059.6350.0070.0070.0000.0000.0000.000
60A60HIS00.03212.6100.0030.0030.0000.0000.0000.000
61A61PRO00.01711.951-0.032-0.0320.0000.0000.0000.000
62A62ASN00.00611.205-0.023-0.0230.0000.0000.0000.000
63A63ILE0-0.0627.8880.0690.0690.0000.0000.0000.000
64A64VAL00.0372.874-0.8900.0240.097-0.261-0.7510.002
65A65LYS10.8265.7470.2570.2570.0000.0000.0000.000
66A66LEU00.0156.452-0.165-0.1650.0000.0000.0000.000
67A67LEU00.0316.6810.0360.0360.0000.0000.0000.000
68A68ASP-1-0.6479.3040.3090.3090.0000.0000.0000.000
69A69VAL0-0.02510.8280.1260.1260.0000.0000.0000.000
70A70ILE0-0.04212.319-0.070-0.0700.0000.0000.0000.000
71A71HIS00.07914.9700.0490.0490.0000.0000.0000.000
72A72THR00.02516.170-0.029-0.0290.0000.0000.0000.000
73A73GLU-1-0.60018.3890.2160.2160.0000.0000.0000.000
74A74ASN00.04921.259-0.022-0.0220.0000.0000.0000.000
75A75LYS10.80718.006-0.250-0.2500.0000.0000.0000.000
76A76LEU0-0.01814.5070.0310.0310.0000.0000.0000.000
77A77TYR0-0.03011.2210.0090.0090.0000.0000.0000.000
78A78LEU00.0058.353-0.160-0.1600.0000.0000.0000.000
79A79VAL00.0197.1310.5100.5100.0000.0000.0000.000
80A80PHE00.0102.713-1.798-0.7640.346-0.387-0.9920.002
81A81GLU-1-0.6433.847-0.5710.5170.004-0.589-0.503-0.002
82A82PHE00.0291.689-12.089-16.87017.085-6.669-5.636-0.033
83A83LEU0-0.0112.634-3.234-2.1750.2610.034-1.3540.004
84A84HIS0-0.0232.732-4.855-3.2600.400-0.788-1.207-0.011
85A85GLN00.0684.744-0.672-0.502-0.001-0.009-0.1600.000
86A86ASP-1-0.6454.709-2.030-1.720-0.001-0.013-0.2960.000
87A87LEU00.0146.190-0.014-0.0140.0000.0000.0000.000
88A88LYS10.7967.8900.5790.5790.0000.0000.0000.000
89A89LYS10.8667.7461.4781.4780.0000.0000.0000.000
90A90PHE00.02510.2900.1200.1200.0000.0000.0000.000
91A91MET00.02212.3500.0720.0720.0000.0000.0000.000
92A92ASP-1-0.68113.144-0.538-0.5380.0000.0000.0000.000
93A93ALA00.03514.0640.0550.0550.0000.0000.0000.000
94A94SER00.02415.8700.0600.0600.0000.0000.0000.000
95A95ALA0-0.00217.9240.0420.0420.0000.0000.0000.000
96A96LEU0-0.02919.7300.0200.0200.0000.0000.0000.000
97A97THR0-0.00820.9940.0140.0140.0000.0000.0000.000
98A98GLY00.08221.4750.0170.0170.0000.0000.0000.000
99A99ILE0-0.00315.669-0.015-0.0150.0000.0000.0000.000
100A100PRO00.04119.7630.0160.0160.0000.0000.0000.000
101A101LEU00.04421.5840.0010.0010.0000.0000.0000.000
102A102PRO00.04322.6140.0060.0060.0000.0000.0000.000
103A103LEU00.01516.2010.0080.0080.0000.0000.0000.000
104A104ILE0-0.01918.0520.0050.0050.0000.0000.0000.000
105A105LYS10.77218.5710.0610.0610.0000.0000.0000.000
106A106SER0-0.03218.4390.0170.0170.0000.0000.0000.000
107A107TYR0-0.00713.0310.0020.0020.0000.0000.0000.000
108A108LEU00.01614.6120.0240.0240.0000.0000.0000.000
109A109PHE00.01016.3390.0210.0210.0000.0000.0000.000
110A110GLN00.00213.7730.0140.0140.0000.0000.0000.000
111A111LEU0-0.0419.8330.0220.0220.0000.0000.0000.000
112A112LEU00.00613.0200.0300.0300.0000.0000.0000.000
113A113GLN00.03016.1240.0040.0040.0000.0000.0000.000
114A114GLY00.07512.2690.0060.0060.0000.0000.0000.000
115A115LEU0-0.02011.8010.0240.0240.0000.0000.0000.000
116A116ALA00.03313.9270.0080.0080.0000.0000.0000.000
117A117PHE0-0.02512.9460.0030.0030.0000.0000.0000.000
118A118CYS0-0.07311.8250.0160.0160.0000.0000.0000.000
119A119HIS00.00514.098-0.020-0.0200.0000.0000.0000.000
120A120SER00.06317.154-0.010-0.0100.0000.0000.0000.000
121A121HIS00.03115.543-0.021-0.0210.0000.0000.0000.000
122A122ARG10.80917.967-0.087-0.0870.0000.0000.0000.000
123A123VAL00.01512.9990.0180.0180.0000.0000.0000.000
124A124LEU0-0.03212.990-0.018-0.0180.0000.0000.0000.000
125A125HIS00.0215.882-0.162-0.1620.0000.0000.0000.000
126A126ARG10.78611.076-0.227-0.2270.0000.0000.0000.000
127A127ASP-1-0.6968.2120.2160.2160.0000.0000.0000.000
128A128LEU00.0057.6200.1290.1290.0000.0000.0000.000
129A129LYS10.8345.819-0.104-0.1040.0000.0000.0000.000
130A130PRO00.0227.1880.2660.2660.0000.0000.0000.000
131A131GLN00.0163.4630.0570.3380.005-0.040-0.2460.000
132A132ASN0-0.0912.690-1.865-0.0890.297-0.696-1.378-0.001
133A133LEU00.0043.368-1.208-0.4270.038-0.315-0.503-0.003
134A134LEU0-0.0062.501-3.985-0.8111.963-0.952-4.1840.007
135A135ILE00.0266.5670.1230.1230.0000.0000.0000.000
136A136ASN00.0467.239-0.149-0.1490.0000.0000.0000.000
137A137THR0-0.0099.554-0.034-0.0340.0000.0000.0000.000
138A138GLU-1-0.64812.444-0.091-0.0910.0000.0000.0000.000
139A139GLY00.06413.9870.0120.0120.0000.0000.0000.000
140A140ALA0-0.01512.6100.0100.0100.0000.0000.0000.000
141A141ILE0-0.0249.495-0.036-0.0360.0000.0000.0000.000
142A142LYS10.7666.6790.2400.2400.0000.0000.0000.000
143A143LEU00.0206.3150.1040.1040.0000.0000.0000.000
144A144ALA00.0422.416-0.612-0.7051.915-0.553-1.2700.000
145A145ASP-1-0.6662.6592.0083.6680.650-0.829-1.481-0.012
146A146PHE00.0565.197-0.093-0.033-0.001-0.003-0.0560.000
147A147GLY00.0378.831-0.080-0.0800.0000.0000.0000.000
148A148LEU00.0046.274-0.043-0.0430.0000.0000.0000.000
149A149ALA00.04710.226-0.035-0.0350.0000.0000.0000.000
150A150ARG10.78412.034-0.267-0.2670.0000.0000.0000.000
151A151ALA00.01013.069-0.046-0.0460.0000.0000.0000.000
152A152PHE00.01811.713-0.019-0.0190.0000.0000.0000.000
153A153GLY00.03713.119-0.067-0.0670.0000.0000.0000.000
154A154VAL0-0.0019.5250.0890.0890.0000.0000.0000.000
155A155PRO0-0.03510.284-0.063-0.0630.0000.0000.0000.000
156A156VAL00.02812.1510.0180.0180.0000.0000.0000.000
157A157ARG10.77313.3340.0490.0490.0000.0000.0000.000
158A158THR00.02610.3170.0550.0550.0000.0000.0000.000
159A159TYR00.0208.0100.0220.0220.0000.0000.0000.000
160A160THR0-0.03112.3870.0210.0210.0000.0000.0000.000
161A161HIS00.02214.5880.0070.0070.0000.0000.0000.000
162A162GLU-1-0.63114.743-0.273-0.2730.0000.0000.0000.000
163A163VAL00.01314.4250.0080.0080.0000.0000.0000.000
164A164VAL00.0248.562-0.083-0.0830.0000.0000.0000.000
165A165THR00.00010.0380.0270.0270.0000.0000.0000.000
166A166LEU00.02211.6700.0520.0520.0000.0000.0000.000
167A167TRP0-0.01813.2390.0090.0090.0000.0000.0000.000
168A168TYR0-0.02911.783-0.015-0.0150.0000.0000.0000.000
169A169ARG10.80813.0050.0390.0390.0000.0000.0000.000
170A170ALA00.03316.109-0.022-0.0220.0000.0000.0000.000
171A171PRO00.05919.3170.0000.0000.0000.0000.0000.000
172A172GLU-1-0.71121.6430.0560.0560.0000.0000.0000.000
173A173ILE0-0.00717.3770.0010.0010.0000.0000.0000.000
174A174LEU0-0.01218.603-0.004-0.0040.0000.0000.0000.000
175A175LEU0-0.02821.738-0.007-0.0070.0000.0000.0000.000
176A176GLY0-0.04323.0690.0000.0000.0000.0000.0000.000
177A177CYS00.00023.7510.0060.0060.0000.0000.0000.000
178A178LYS10.87522.864-0.050-0.0500.0000.0000.0000.000
179A179TYR00.01824.0660.0070.0070.0000.0000.0000.000
180A180TYR00.01217.1310.0080.0080.0000.0000.0000.000
181A181SER00.02220.3020.0110.0110.0000.0000.0000.000
182A182THR00.05717.5470.0040.0040.0000.0000.0000.000
183A183ALA00.06117.1990.0110.0110.0000.0000.0000.000
184A184VAL0-0.03115.512-0.013-0.0130.0000.0000.0000.000
185A185ASP-1-0.71313.0190.2950.2950.0000.0000.0000.000
186A186ILE0-0.05814.444-0.007-0.0070.0000.0000.0000.000
187A187TRP00.07617.234-0.011-0.0110.0000.0000.0000.000
188A188SER00.01412.822-0.008-0.0080.0000.0000.0000.000
189A189LEU00.01112.470-0.027-0.0270.0000.0000.0000.000
190A190GLY00.05414.586-0.028-0.0280.0000.0000.0000.000
191A191CYS0-0.07215.491-0.022-0.0220.0000.0000.0000.000
192A192ILE00.04710.183-0.041-0.0410.0000.0000.0000.000
193A193PHE0-0.02514.423-0.032-0.0320.0000.0000.0000.000
194A194ALA00.05217.166-0.014-0.0140.0000.0000.0000.000
195A195GLU-1-0.69313.458-0.317-0.3170.0000.0000.0000.000
196A196MET00.02015.067-0.032-0.0320.0000.0000.0000.000
197A197VAL00.04317.754-0.003-0.0030.0000.0000.0000.000
198A198THR00.00320.8800.0010.0010.0000.0000.0000.000
199A199ARG10.82218.9840.1800.1800.0000.0000.0000.000
200A200ARG10.84018.6070.0930.0930.0000.0000.0000.000
201A201ALA00.06815.9420.0150.0150.0000.0000.0000.000
202A202LEU00.02117.6030.0110.0110.0000.0000.0000.000
203A203PHE00.00418.4500.0130.0130.0000.0000.0000.000
204A204PRO00.03918.059-0.001-0.0010.0000.0000.0000.000
205A205GLY00.08818.4540.0220.0220.0000.0000.0000.000
206A206ASP-1-0.70918.068-0.221-0.2210.0000.0000.0000.000
207A207SER00.06719.3430.0000.0000.0000.0000.0000.000
208A208GLU-1-0.58418.938-0.036-0.0360.0000.0000.0000.000
209A209ILE00.00621.3930.0100.0100.0000.0000.0000.000
210A210ASP-1-0.62623.778-0.073-0.0730.0000.0000.0000.000
211A211GLN00.01618.749-0.017-0.0170.0000.0000.0000.000
212A212LEU0-0.01222.0090.0030.0030.0000.0000.0000.000
213A213PHE0-0.00724.2570.0020.0020.0000.0000.0000.000
214A214ARG10.82421.9990.1130.1130.0000.0000.0000.000
215A215ILE00.01221.740-0.002-0.0020.0000.0000.0000.000
216A216PHE0-0.04924.7770.0010.0010.0000.0000.0000.000
217A217ARG10.91927.2860.0690.0690.0000.0000.0000.000
218A218THR0-0.02424.348-0.006-0.0060.0000.0000.0000.000
219A219LEU00.02925.441-0.001-0.0010.0000.0000.0000.000
220A220GLY00.02929.0330.0040.0040.0000.0000.0000.000
221A221THR00.00030.1500.0000.0000.0000.0000.0000.000
222A222PRO0-0.00329.8060.0020.0020.0000.0000.0000.000
223A223ASP-1-0.62432.409-0.007-0.0070.0000.0000.0000.000
224A224GLU-1-0.67734.7950.0070.0070.0000.0000.0000.000
225A225VAL00.05436.8280.0030.0030.0000.0000.0000.000
226A226VAL0-0.02931.3550.0010.0010.0000.0000.0000.000
227A227TRP00.00026.1680.0010.0010.0000.0000.0000.000
228A228PRO00.04032.351-0.001-0.0010.0000.0000.0000.000
229A229GLY00.05832.3610.0000.0000.0000.0000.0000.000
230A230VAL00.00030.2820.0020.0020.0000.0000.0000.000
231A231THR00.00032.1970.0020.0020.0000.0000.0000.000
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