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: LJZ39

Calculation Name: 4FKL-AB-MD339-md2_50ns

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 2721
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -19137370.32827
FMO2-HF: Nuclear repulsion 18834751.060907
FMO2-HF: Total energy -302619.267363
FMO2-MP2: Total energy -303447.105952


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.
-45.208092-23.94599324.169701-12.884536-32.5472650.025380


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.
-76.941-59.55661.262-27.901-50.749-0.008
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 : -0.007 / 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].
1A1MET10.69014.310-0.394-0.3940.0000.0000.0000.000
2A2GLU-1-0.65218.3070.2620.2620.0000.0000.0000.000
3A3ASN00.06916.485-0.073-0.0730.0000.0000.0000.000
4A4PHE00.05811.1620.0330.0330.0000.0000.0000.000
5A5GLN00.07614.257-0.020-0.0200.0000.0000.0000.000
6A6LYS10.88511.601-0.004-0.0040.0000.0000.0000.000
7A7VAL00.04310.436-0.075-0.0750.0000.0000.0000.000
8A8GLU-1-0.6639.520-0.754-0.7540.0000.0000.0000.000
9A9LYS10.8376.7571.1081.1080.0000.0000.0000.000
10A10ILE0-0.0202.995-1.570-0.0310.443-0.459-1.5230.003
11A11GLY00.0602.492-2.125-1.0130.906-0.669-1.349-0.001
12A12GLU-1-0.6952.615-1.017-0.5361.063-0.096-1.447-0.004
13A13GLY00.0412.618-0.812-0.1310.360-0.300-0.741-0.001
14A14THR0-0.0413.4320.4450.4500.0120.206-0.2230.000
15A15TYR00.0395.501-0.272-0.2720.0000.0000.0000.000
16A16GLY00.0265.0130.0170.0170.0000.0000.0000.000
17A17VAL0-0.0413.709-1.764-1.4040.007-0.126-0.240-0.001
18A18VAL0-0.0152.304-1.659-0.0522.589-0.844-3.352-0.002
19A19TYR00.0014.769-1.170-0.979-0.001-0.015-0.1760.000
20A20LYS10.8616.2831.7781.7780.0000.0000.0000.000
21A21ALA0-0.0317.100-0.154-0.1540.0000.0000.0000.000
22A22ARG10.8349.1880.0050.0050.0000.0000.0000.000
23A23ASN00.00512.031-0.025-0.0250.0000.0000.0000.000
24A24LYS10.82513.581-0.379-0.3790.0000.0000.0000.000
25A25LEU00.03616.831-0.051-0.0510.0000.0000.0000.000
26A26THR0-0.03114.565-0.020-0.0200.0000.0000.0000.000
27A27GLY00.08415.615-0.041-0.0410.0000.0000.0000.000
28A28GLU-1-0.75811.2530.2460.2460.0000.0000.0000.000
29A29VAL00.0206.3610.1140.1140.0000.0000.0000.000
30A30VAL00.0045.954-0.017-0.0170.0000.0000.0000.000
31A31ALA00.0222.935-2.344-0.5091.119-0.814-2.1420.008
32A32LEU0-0.0394.927-0.614-0.4630.000-0.021-0.1300.000
33A33LYS10.8163.719-7.773-7.0880.001-0.144-0.5420.001
34A34LYS10.8688.643-0.508-0.5080.0000.0000.0000.000
35A35ILE00.0179.3040.0490.0490.0000.0000.0000.000
36A36ARG10.8369.914-0.283-0.2830.0000.0000.0000.000
37A37LEU00.05610.8080.1100.1100.0000.0000.0000.000
38A38ASP-1-0.65813.2500.2080.2080.0000.0000.0000.000
39A39THR0-0.02215.0430.0050.0050.0000.0000.0000.000
40A40GLU-1-0.71116.2780.0690.0690.0000.0000.0000.000
41A41THR00.00018.743-0.013-0.0130.0000.0000.0000.000
42A42GLU-1-0.67018.1370.2000.2000.0000.0000.0000.000
43A43GLY00.07219.3790.0240.0240.0000.0000.0000.000
44A44VAL00.00216.965-0.016-0.0160.0000.0000.0000.000
45A45PRO00.06420.220-0.003-0.0030.0000.0000.0000.000
46A46SER0-0.00421.2710.0340.0340.0000.0000.0000.000
47A47THR0-0.00422.2960.0070.0070.0000.0000.0000.000
48A48ALA00.03817.7860.0100.0100.0000.0000.0000.000
49A49ILE0-0.02517.3640.0700.0700.0000.0000.0000.000
50A50ARG10.84917.911-0.298-0.2980.0000.0000.0000.000
51A51GLU-1-0.69216.9450.3730.3730.0000.0000.0000.000
52A52ILE00.08011.3660.0030.0030.0000.0000.0000.000
53A53SER0-0.01313.7650.0350.0350.0000.0000.0000.000
54A54LEU00.00616.243-0.045-0.0450.0000.0000.0000.000
55A55LEU0-0.04510.286-0.038-0.0380.0000.0000.0000.000
56A56LYS10.82712.338-0.511-0.5110.0000.0000.0000.000
57A57GLU-1-0.61613.4110.1910.1910.0000.0000.0000.000
58A58LEU0-0.02514.645-0.039-0.0390.0000.0000.0000.000
59A59ASN0-0.0379.670-0.005-0.0050.0000.0000.0000.000
60A60HIS00.08012.152-0.005-0.0050.0000.0000.0000.000
61A61PRO00.10111.356-0.032-0.0320.0000.0000.0000.000
62A62ASN0-0.03610.290-0.149-0.1490.0000.0000.0000.000
63A63ILE0-0.0298.4800.0650.0650.0000.0000.0000.000
64A64VAL0-0.0162.806-0.831-0.0270.160-0.208-0.7550.000
65A65LYS10.8895.8450.3420.3420.0000.0000.0000.000
66A66LEU0-0.0206.5450.0880.0880.0000.0000.0000.000
67A67LEU00.0026.714-0.080-0.0800.0000.0000.0000.000
68A68ASP-1-0.7039.4260.4580.4580.0000.0000.0000.000
69A69VAL00.03610.5390.2550.2550.0000.0000.0000.000
70A70ILE0-0.06112.713-0.144-0.1440.0000.0000.0000.000
71A71HIS00.13715.9250.0390.0390.0000.0000.0000.000
72A72THR00.06818.481-0.032-0.0320.0000.0000.0000.000
73A73GLU-1-0.67421.3880.2450.2450.0000.0000.0000.000
74A74ASN0-0.01822.2620.0060.0060.0000.0000.0000.000
75A75LYS10.83017.726-0.284-0.2840.0000.0000.0000.000
76A76LEU00.02413.862-0.010-0.0100.0000.0000.0000.000
77A77TYR0-0.02112.6810.0600.0600.0000.0000.0000.000
78A78LEU0-0.0048.611-0.104-0.1040.0000.0000.0000.000
79A79VAL0-0.0247.5340.4490.4490.0000.0000.0000.000
80A80PHE00.0263.075-1.559-0.5230.342-0.342-1.0360.003
81A81GLU-1-0.6624.044-0.569-0.0080.002-0.250-0.314-0.001
82A82PHE0-0.0161.944-15.204-12.4568.471-4.910-6.308-0.030
83A83LEU0-0.0042.709-5.075-4.1990.6570.248-1.7810.012
84A84HIS00.0093.356-2.081-1.2640.071-0.327-0.561-0.002
85A85GLN00.0865.310-0.331-0.234-0.001-0.002-0.0940.000
86A86ASP-1-0.7675.679-1.094-1.0940.0000.0000.0000.000
87A87LEU00.0887.512-0.081-0.0810.0000.0000.0000.000
88A88LYS10.8878.0060.3930.3930.0000.0000.0000.000
89A89LYS10.8479.3630.8130.8130.0000.0000.0000.000
90A90PHE00.02511.2410.0400.0400.0000.0000.0000.000
91A91MET00.00311.0740.0420.0420.0000.0000.0000.000
92A92ASP-1-0.67513.177-0.446-0.4460.0000.0000.0000.000
93A93ALA0-0.00915.0060.0090.0090.0000.0000.0000.000
94A94SER00.04916.9750.0310.0310.0000.0000.0000.000
95A95ALA0-0.04718.2350.0310.0310.0000.0000.0000.000
96A96LEU00.04019.8450.0280.0280.0000.0000.0000.000
97A97THR00.01822.4910.0130.0130.0000.0000.0000.000
98A98GLY00.09321.8790.0120.0120.0000.0000.0000.000
99A99ILE00.00016.723-0.018-0.0180.0000.0000.0000.000
100A100PRO0-0.01320.9860.0200.0200.0000.0000.0000.000
101A101LEU00.07421.3890.0000.0000.0000.0000.0000.000
102A102PRO00.04022.1880.0100.0100.0000.0000.0000.000
103A103LEU00.00016.8390.0040.0040.0000.0000.0000.000
104A104ILE0-0.00117.7840.0070.0070.0000.0000.0000.000
105A105LYS10.77818.2120.0270.0270.0000.0000.0000.000
106A106SER0-0.03518.7050.0160.0160.0000.0000.0000.000
107A107TYR0-0.02613.5810.0050.0050.0000.0000.0000.000
108A108LEU0-0.01215.2740.0210.0210.0000.0000.0000.000
109A109PHE00.05816.8800.0200.0200.0000.0000.0000.000
110A110GLN00.01615.3520.0020.0020.0000.0000.0000.000
111A111LEU00.01610.1750.0090.0090.0000.0000.0000.000
112A112LEU00.04813.8750.0460.0460.0000.0000.0000.000
113A113GLN0-0.01416.7150.0090.0090.0000.0000.0000.000
114A114GLY00.08514.0240.0130.0130.0000.0000.0000.000
115A115LEU0-0.01613.0030.0360.0360.0000.0000.0000.000
116A116ALA00.07615.4240.0230.0230.0000.0000.0000.000
117A117PHE0-0.02015.7250.0070.0070.0000.0000.0000.000
118A118CYS0-0.02314.8000.0170.0170.0000.0000.0000.000
119A119HIS0-0.02215.620-0.027-0.0270.0000.0000.0000.000
120A120SER00.03319.125-0.012-0.0120.0000.0000.0000.000
121A121HIS0-0.03319.333-0.002-0.0020.0000.0000.0000.000
122A122ARG10.81620.292-0.165-0.1650.0000.0000.0000.000
123A123VAL0-0.02413.9930.0280.0280.0000.0000.0000.000
124A124LEU00.01314.662-0.023-0.0230.0000.0000.0000.000
125A125HIS0-0.0106.214-0.152-0.1520.0000.0000.0000.000
126A126ARG10.82411.347-0.275-0.2750.0000.0000.0000.000
127A127ASP-1-0.7099.0160.9050.9050.0000.0000.0000.000
128A128LEU0-0.0218.5520.1150.1150.0000.0000.0000.000
129A129LYS10.8287.109-1.425-1.4250.0000.0000.0000.000
130A130PRO00.0457.4480.2440.2440.0000.0000.0000.000
131A131GLN00.0652.740-0.7080.4741.130-0.570-1.742-0.005
132A132ASN0-0.0362.838-1.172-0.0230.158-0.526-0.781-0.004
133A133LEU00.0243.808-0.565-0.3450.0000.029-0.2490.000
134A134LEU00.0252.324-3.293-0.9112.754-0.997-4.1390.005
135A135ILE00.0355.9010.0180.0180.0000.0000.0000.000
136A136ASN00.0098.867-0.117-0.1170.0000.0000.0000.000
137A137THR00.00811.1370.0560.0560.0000.0000.0000.000
138A138GLU-1-0.62313.912-0.140-0.1400.0000.0000.0000.000
139A139GLY00.00015.2630.0290.0290.0000.0000.0000.000
140A140ALA00.01412.8880.0340.0340.0000.0000.0000.000
141A141ILE00.0189.336-0.043-0.0430.0000.0000.0000.000
142A142LYS10.7965.6100.5640.5640.0000.0000.0000.000
143A143LEU0-0.0156.6750.1120.1120.0000.0000.0000.000
144A144ALA00.0442.280-0.150-1.1693.556-0.957-1.5790.001
145A145ASP-1-0.6972.8926.0167.7420.371-0.789-1.308-0.008
146A146PHE00.0325.046-0.315-0.279-0.001-0.002-0.0340.000
147A147GLY00.0728.4620.0650.0650.0000.0000.0000.000
148A148LEU00.0147.267-0.109-0.1090.0000.0000.0000.000
149A149ALA00.03311.309-0.126-0.1260.0000.0000.0000.000
150A150ARG10.81613.424-0.426-0.4260.0000.0000.0000.000
151A151ALA0-0.01014.373-0.066-0.0660.0000.0000.0000.000
152A152PHE00.04611.378-0.070-0.0700.0000.0000.0000.000
153A153GLY00.00915.014-0.056-0.0560.0000.0000.0000.000
154A154VAL00.05012.0570.1220.1220.0000.0000.0000.000
155A155PRO00.0179.627-0.106-0.1060.0000.0000.0000.000
156A156VAL00.02012.7450.0180.0180.0000.0000.0000.000
157A157ARG10.80613.534-0.178-0.1780.0000.0000.0000.000
158A158THR00.0599.6080.1050.1050.0000.0000.0000.000
159A159TYR00.0018.1930.1550.1550.0000.0000.0000.000
160A160THR0-0.03911.6990.0110.0110.0000.0000.0000.000
161A161HIS00.02114.0690.0030.0030.0000.0000.0000.000
162A162GLU-1-0.59913.852-0.258-0.2580.0000.0000.0000.000
163A163VAL0-0.00413.8470.0290.0290.0000.0000.0000.000
164A164VAL00.0449.981-0.056-0.0560.0000.0000.0000.000
165A165THR0-0.0239.095-0.058-0.0580.0000.0000.0000.000
166A166LEU00.01411.5140.0980.0980.0000.0000.0000.000
167A167TRP0-0.06013.6180.0350.0350.0000.0000.0000.000
168A168TYR0-0.02612.370-0.011-0.0110.0000.0000.0000.000
169A169ARG10.80311.939-0.493-0.4930.0000.0000.0000.000
170A170ALA00.05616.384-0.048-0.0480.0000.0000.0000.000
171A171PRO00.08819.0480.0050.0050.0000.0000.0000.000
172A172GLU-1-0.72721.7060.2040.2040.0000.0000.0000.000
173A173ILE0-0.00816.8470.0030.0030.0000.0000.0000.000
174A174LEU0-0.02718.5430.0080.0080.0000.0000.0000.000
175A175LEU00.01922.278-0.015-0.0150.0000.0000.0000.000
176A176GLY00.06525.669-0.015-0.0150.0000.0000.0000.000
177A177CYS0-0.11125.368-0.010-0.0100.0000.0000.0000.000
178A178LYS10.87226.083-0.163-0.1630.0000.0000.0000.000
179A179TYR0-0.02624.7320.0190.0190.0000.0000.0000.000
180A180TYR0-0.03019.018-0.001-0.0010.0000.0000.0000.000
181A181SER00.03821.979-0.009-0.0090.0000.0000.0000.000
182A182THR00.02918.2820.0200.0200.0000.0000.0000.000
183A183ALA00.02818.0570.0210.0210.0000.0000.0000.000
184A184VAL0-0.01015.838-0.007-0.0070.0000.0000.0000.000
185A185ASP-1-0.72113.6800.5370.5370.0000.0000.0000.000
186A186ILE0-0.00714.9760.0000.0000.0000.0000.0000.000
187A187TRP0-0.01117.541-0.028-0.0280.0000.0000.0000.000
188A188SER00.03212.807-0.017-0.0170.0000.0000.0000.000
189A189LEU0-0.02813.156-0.006-0.0060.0000.0000.0000.000
190A190GLY00.06414.722-0.031-0.0310.0000.0000.0000.000
191A191CYS0-0.02015.429-0.035-0.0350.0000.0000.0000.000
192A192ILE0-0.02710.492-0.026-0.0260.0000.0000.0000.000
193A193PHE0-0.01514.193-0.042-0.0420.0000.0000.0000.000
194A194ALA00.08717.208-0.025-0.0250.0000.0000.0000.000
195A195GLU-1-0.71914.527-0.005-0.0050.0000.0000.0000.000
196A196MET0-0.02214.823-0.042-0.0420.0000.0000.0000.000
197A197VAL0-0.03917.492-0.022-0.0220.0000.0000.0000.000
198A198THR00.01720.530-0.001-0.0010.0000.0000.0000.000
199A199ARG10.79919.4660.1400.1400.0000.0000.0000.000
200A200ARG10.88619.0970.0570.0570.0000.0000.0000.000
201A201ALA0-0.03215.8080.0230.0230.0000.0000.0000.000
202A202LEU00.08017.795-0.011-0.0110.0000.0000.0000.000
203A203PHE0-0.01618.610-0.010-0.0100.0000.0000.0000.000
204A204PRO00.02916.8930.0180.0180.0000.0000.0000.000
205A205GLY00.09217.5230.0050.0050.0000.0000.0000.000
206A206ASP-1-0.69717.647-0.080-0.0800.0000.0000.0000.000
207A207SER00.01819.094-0.006-0.0060.0000.0000.0000.000
208A208GLU-1-0.64518.8900.1420.1420.0000.0000.0000.000
209A209ILE0-0.03319.9950.0200.0200.0000.0000.0000.000
210A210ASP-1-0.65422.5120.0180.0180.0000.0000.0000.000
211A211GLN00.00917.557-0.005-0.0050.0000.0000.0000.000
212A212LEU0-0.01220.9590.0060.0060.0000.0000.0000.000
213A213PHE0-0.02223.724-0.002-0.0020.0000.0000.0000.000
214A214ARG10.87321.5640.0000.0000.0000.0000.0000.000
215A215ILE00.00921.578-0.006-0.0060.0000.0000.0000.000
216A216PHE0-0.00424.944-0.007-0.0070.0000.0000.0000.000
217A217ARG10.82925.854-0.024-0.0240.0000.0000.0000.000
218A218THR0-0.03725.394-0.007-0.0070.0000.0000.0000.000
219A219LEU0-0.00925.092-0.002-0.0020.0000.0000.0000.000
220A220GLY00.08328.266-0.001-0.0010.0000.0000.0000.000
221A221THR0-0.05330.0590.0100.0100.0000.0000.0000.000
222A222PRO00.02229.249-0.003-0.0030.0000.0000.0000.000
223A223ASP-1-0.59531.7030.0460.0460.0000.0000.0000.000
224A224GLU-1-0.65034.3620.0550.0550.0000.0000.0000.000
225A225VAL00.01335.6950.0020.0020.0000.0000.0000.000
226A226VAL00.06131.022-0.001-0.0010.0000.0000.0000.000
227A227TRP0-0.02426.2860.0070.0070.0000.0000.0000.000
228A228PRO00.00732.1230.0000.0000.0000.0000.0000.000
229A229GLY00.04132.514-0.002-0.0020.0000.0000.0000.000
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