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: Q1YZY

Calculation Name: 4FKL-AB-MD339-md1_34ns

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: 2022-09-01

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 2744
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -19267440.288072
FMO2-HF: Nuclear repulsion 18963072.187108
FMO2-HF: Total energy -304368.100964
FMO2-MP2: Total energy -305200.409878


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.
-47.852125-29.84327027.961537-14.519810-31.4505820.032272


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.
-70.973-55.21252.609-26.644-41.723-0.013
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 : -0.013 / 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].
1A1MET10.78416.879-0.309-0.3090.0000.0000.0000.000
2A2GLU-1-0.68918.6580.2830.2830.0000.0000.0000.000
3A3ASN00.03715.140-0.040-0.0400.0000.0000.0000.000
4A4PHE00.03411.3470.0100.0100.0000.0000.0000.000
5A5GLN00.08813.5740.0450.0450.0000.0000.0000.000
6A6LYS10.80311.427-0.481-0.4810.0000.0000.0000.000
7A7VAL00.00810.485-0.115-0.1150.0000.0000.0000.000
8A8GLU-1-0.6028.580-0.541-0.5410.0000.0000.0000.000
9A9LYS10.8476.3161.2681.2680.0000.0000.0000.000
10A10ILE0-0.0272.596-1.334-0.2231.001-0.474-1.6370.002
11A11GLY00.0162.621-2.392-1.3730.342-0.439-0.922-0.002
12A12GLU-1-0.6692.8580.5031.3600.136-0.154-0.840-0.003
13A13GLY00.0462.928-3.700-2.4830.512-0.791-0.938-0.008
14A14THR00.0373.993-0.0470.1200.002-0.017-0.1530.000
15A15TYR00.0425.550-0.411-0.4110.0000.0000.0000.000
16A16GLY00.0976.9160.0130.0130.0000.0000.0000.000
17A17VAL0-0.0216.079-0.126-0.1260.0000.0000.0000.000
18A18VAL00.0023.037-2.4370.3161.127-0.710-3.1690.004
19A19TYR00.0355.797-1.324-1.101-0.001-0.006-0.2160.000
20A20LYS10.7765.1121.5591.5590.0000.0000.0000.000
21A21ALA00.0036.928-0.350-0.3500.0000.0000.0000.000
22A22ARG10.8499.171-0.232-0.2320.0000.0000.0000.000
23A23ASN0-0.03711.692-0.067-0.0670.0000.0000.0000.000
24A24LYS10.80013.197-0.305-0.3050.0000.0000.0000.000
25A25LEU00.03116.538-0.043-0.0430.0000.0000.0000.000
26A26THR0-0.03914.252-0.020-0.0200.0000.0000.0000.000
27A27GLY00.10315.275-0.039-0.0390.0000.0000.0000.000
28A28GLU-1-0.6829.5470.2660.2660.0000.0000.0000.000
29A29VAL0-0.0026.9880.0960.0960.0000.0000.0000.000
30A30VAL0-0.0286.006-0.039-0.0390.0000.0000.0000.000
31A31ALA00.0152.810-2.084-0.3371.687-1.013-2.4220.012
32A32LEU0-0.0194.917-1.317-1.1570.000-0.021-0.1390.000
33A33LYS10.8202.906-4.677-4.0310.038-0.124-0.5600.001
34A34LYS10.8267.855-0.832-0.8320.0000.0000.0000.000
35A35ILE00.03810.2930.0430.0430.0000.0000.0000.000
36A36ARG10.82311.849-0.223-0.2230.0000.0000.0000.000
37A37LEU0-0.0469.0770.0580.0580.0000.0000.0000.000
38A38ASP-1-0.64312.1470.1100.1100.0000.0000.0000.000
39A39THR00.03015.4670.0110.0110.0000.0000.0000.000
40A40GLU-1-0.70818.2910.0900.0900.0000.0000.0000.000
41A41THR00.01118.3460.0160.0160.0000.0000.0000.000
42A42GLU-1-0.67016.6830.2900.2900.0000.0000.0000.000
43A43GLY00.07017.3020.0170.0170.0000.0000.0000.000
44A44VAL0-0.03015.733-0.002-0.0020.0000.0000.0000.000
45A45PRO00.03618.716-0.004-0.0040.0000.0000.0000.000
46A46SER00.00320.2820.0240.0240.0000.0000.0000.000
47A47THR0-0.00921.4100.0150.0150.0000.0000.0000.000
48A48ALA00.02816.4350.0040.0040.0000.0000.0000.000
49A49ILE00.02916.7040.0280.0280.0000.0000.0000.000
50A50ARG10.83317.845-0.191-0.1910.0000.0000.0000.000
51A51GLU-1-0.70414.5870.2480.2480.0000.0000.0000.000
52A52ILE0-0.00211.430-0.011-0.0110.0000.0000.0000.000
53A53SER0-0.00713.741-0.014-0.0140.0000.0000.0000.000
54A54LEU0-0.00115.971-0.020-0.0200.0000.0000.0000.000
55A55LEU00.0229.570-0.025-0.0250.0000.0000.0000.000
56A56LYS10.76611.474-0.286-0.2860.0000.0000.0000.000
57A57GLU-1-0.62012.5390.0790.0790.0000.0000.0000.000
58A58LEU00.00712.279-0.025-0.0250.0000.0000.0000.000
59A59ASN00.06111.949-0.113-0.1130.0000.0000.0000.000
60A60HIS00.06512.0740.0210.0210.0000.0000.0000.000
61A61PRO00.04311.494-0.078-0.0780.0000.0000.0000.000
62A62ASN00.02410.483-0.068-0.0680.0000.0000.0000.000
63A63ILE0-0.0408.6770.0620.0620.0000.0000.0000.000
64A64VAL0-0.0542.552-0.8620.0670.278-0.286-0.9210.001
65A65LYS10.8375.7730.3160.3160.0000.0000.0000.000
66A66LEU00.0356.345-0.208-0.2080.0000.0000.0000.000
67A67LEU0-0.0547.508-0.043-0.0430.0000.0000.0000.000
68A68ASP-1-0.65110.0400.3710.3710.0000.0000.0000.000
69A69VAL00.08811.5530.0920.0920.0000.0000.0000.000
70A70ILE0-0.03813.083-0.078-0.0780.0000.0000.0000.000
71A71HIS00.07716.1100.0250.0250.0000.0000.0000.000
72A72THR00.01818.686-0.014-0.0140.0000.0000.0000.000
73A73GLU-1-0.66022.1520.2220.2220.0000.0000.0000.000
74A74ASN00.04421.3510.0000.0000.0000.0000.0000.000
75A75LYS10.77218.536-0.213-0.2130.0000.0000.0000.000
76A76LEU00.02813.631-0.017-0.0170.0000.0000.0000.000
77A77TYR0-0.02612.0600.0450.0450.0000.0000.0000.000
78A78LEU00.0088.766-0.139-0.1390.0000.0000.0000.000
79A79VAL00.0377.6340.3490.3490.0000.0000.0000.000
80A80PHE00.0423.249-1.190-0.4920.080-0.196-0.5830.001
81A81GLU-1-0.6553.982-0.5120.2770.001-0.434-0.355-0.001
82A82PHE00.0381.739-13.903-17.58815.209-5.754-5.770-0.030
83A83LEU00.0192.523-5.291-4.2191.603-0.399-2.2750.009
84A84HIS00.0572.686-4.417-3.0310.916-0.903-1.399-0.010
85A85GLN00.0384.876-0.553-0.432-0.001-0.003-0.1180.000
86A86ASP-1-0.7085.537-1.318-1.3180.0000.0000.0000.000
87A87LEU00.0607.515-0.100-0.1000.0000.0000.0000.000
88A88LYS10.8966.9290.4590.4590.0000.0000.0000.000
89A89LYS10.8028.0520.9420.9420.0000.0000.0000.000
90A90PHE00.0419.6010.0730.0730.0000.0000.0000.000
91A91MET00.02312.1180.0430.0430.0000.0000.0000.000
92A92ASP-1-0.69411.789-0.529-0.5290.0000.0000.0000.000
93A93ALA00.09813.6550.0290.0290.0000.0000.0000.000
94A94SER00.05016.0790.0520.0520.0000.0000.0000.000
95A95ALA0-0.02117.2110.0330.0330.0000.0000.0000.000
96A96LEU00.00318.9970.0230.0230.0000.0000.0000.000
97A97THR0-0.05021.6400.0150.0150.0000.0000.0000.000
98A98GLY00.06220.8690.0180.0180.0000.0000.0000.000
99A99ILE0-0.02818.036-0.009-0.0090.0000.0000.0000.000
100A100PRO00.06221.8600.0130.0130.0000.0000.0000.000
101A101LEU00.02522.9060.0010.0010.0000.0000.0000.000
102A102PRO00.06623.4900.0030.0030.0000.0000.0000.000
103A103LEU00.01718.5680.0030.0030.0000.0000.0000.000
104A104ILE0-0.03019.0010.0030.0030.0000.0000.0000.000
105A105LYS10.84018.9830.0480.0480.0000.0000.0000.000
106A106SER0-0.00119.1840.0120.0120.0000.0000.0000.000
107A107TYR0-0.01314.4580.0090.0090.0000.0000.0000.000
108A108LEU0-0.01815.3880.0170.0170.0000.0000.0000.000
109A109PHE0-0.02017.4350.0150.0150.0000.0000.0000.000
110A110GLN00.05014.859-0.006-0.0060.0000.0000.0000.000
111A111LEU0-0.02510.5110.0000.0000.0000.0000.0000.000
112A112LEU0-0.00913.8560.0140.0140.0000.0000.0000.000
113A113GLN00.02516.823-0.001-0.0010.0000.0000.0000.000
114A114GLY00.05613.136-0.005-0.0050.0000.0000.0000.000
115A115LEU0-0.01512.3020.0190.0190.0000.0000.0000.000
116A116ALA00.00514.4630.0140.0140.0000.0000.0000.000
117A117PHE0-0.01614.8370.0090.0090.0000.0000.0000.000
118A118CYS0-0.01912.9800.0090.0090.0000.0000.0000.000
119A119HIS0-0.00614.712-0.008-0.0080.0000.0000.0000.000
120A120SER00.01917.8850.0000.0000.0000.0000.0000.000
121A121HIS0-0.02217.9330.0060.0060.0000.0000.0000.000
122A122ARG10.86219.681-0.072-0.0720.0000.0000.0000.000
123A123VAL00.01314.8520.0130.0130.0000.0000.0000.000
124A124LEU0-0.00814.319-0.024-0.0240.0000.0000.0000.000
125A125HIS0-0.0115.889-0.195-0.1950.0000.0000.0000.000
126A126ARG10.82611.114-0.236-0.2360.0000.0000.0000.000
127A127ASP-1-0.6958.1750.9150.9150.0000.0000.0000.000
128A128LEU0-0.0138.1880.2530.2530.0000.0000.0000.000
129A129LYS10.8417.480-0.818-0.8180.0000.0000.0000.000
130A130PRO00.0447.2910.2850.2850.0000.0000.0000.000
131A131GLN0-0.0092.998-0.1470.3390.042-0.079-0.4490.000
132A132ASN0-0.0533.116-0.7040.3330.102-0.275-0.8630.000
133A133LEU00.0063.921-1.035-0.8600.0000.023-0.1990.000
134A134LEU0-0.0172.217-3.707-0.8522.278-0.990-4.1420.006
135A135ILE00.0136.431-0.048-0.0480.0000.0000.0000.000
136A136ASN0-0.0179.055-0.094-0.0940.0000.0000.0000.000
137A137THR00.07711.3180.0190.0190.0000.0000.0000.000
138A138GLU-1-0.69314.009-0.068-0.0680.0000.0000.0000.000
139A139GLY00.04315.2520.0210.0210.0000.0000.0000.000
140A140ALA0-0.02613.1870.0200.0200.0000.0000.0000.000
141A141ILE00.0259.997-0.021-0.0210.0000.0000.0000.000
142A142LYS10.8215.6920.9450.9450.0000.0000.0000.000
143A143LEU00.0306.7990.0860.0860.0000.0000.0000.000
144A144ALA0-0.0072.604-1.005-0.7291.178-0.357-1.0970.000
145A145ASP-1-0.6842.6843.6695.5621.432-1.106-2.218-0.014
146A146PHE00.0384.6940.0330.1120.000-0.012-0.0670.000
147A147GLY00.0148.212-0.033-0.0330.0000.0000.0000.000
148A148LEU00.0276.395-0.042-0.0420.0000.0000.0000.000
149A149ALA00.04610.261-0.018-0.0180.0000.0000.0000.000
150A150ARG10.78012.395-0.295-0.2950.0000.0000.0000.000
151A151ALA00.01212.588-0.048-0.0480.0000.0000.0000.000
152A152PHE00.0369.8600.0110.0110.0000.0000.0000.000
153A153GLY00.07913.646-0.066-0.0660.0000.0000.0000.000
154A154VAL0-0.02610.9010.1240.1240.0000.0000.0000.000
155A155PRO0-0.01110.994-0.063-0.0630.0000.0000.0000.000
156A156VAL00.02911.0750.0390.0390.0000.0000.0000.000
157A157ARG10.82012.552-0.118-0.1180.0000.0000.0000.000
158A158THR00.0459.4410.0630.0630.0000.0000.0000.000
159A159TYR0-0.01711.0150.0500.0500.0000.0000.0000.000
160A160THR00.00612.9150.0090.0090.0000.0000.0000.000
161A161HIS00.04014.752-0.029-0.0290.0000.0000.0000.000
162A162GLU-1-0.59614.791-0.229-0.2290.0000.0000.0000.000
163A163VAL00.02013.719-0.011-0.0110.0000.0000.0000.000
164A164VAL0-0.0289.119-0.085-0.0850.0000.0000.0000.000
165A165THR0-0.00811.7390.0580.0580.0000.0000.0000.000
166A166LEU00.01112.0460.0580.0580.0000.0000.0000.000
167A167TRP0-0.01213.4320.0190.0190.0000.0000.0000.000
168A168TYR0-0.05712.502-0.008-0.0080.0000.0000.0000.000
169A169ARG10.86513.234-0.221-0.2210.0000.0000.0000.000
170A170ALA00.00216.543-0.035-0.0350.0000.0000.0000.000
171A171PRO00.07119.3950.0020.0020.0000.0000.0000.000
172A172GLU-1-0.71121.2630.1100.1100.0000.0000.0000.000
173A173ILE00.03316.829-0.005-0.0050.0000.0000.0000.000
174A174LEU00.03018.8460.0020.0020.0000.0000.0000.000
175A175LEU0-0.02022.069-0.013-0.0130.0000.0000.0000.000
176A176GLY00.05724.197-0.005-0.0050.0000.0000.0000.000
177A177CYS0-0.10223.733-0.001-0.0010.0000.0000.0000.000
178A178LYS10.88822.986-0.072-0.0720.0000.0000.0000.000
179A179TYR00.01423.2380.0140.0140.0000.0000.0000.000
180A180TYR00.03417.898-0.001-0.0010.0000.0000.0000.000
181A181SER00.00020.4770.0020.0020.0000.0000.0000.000
182A182THR00.01517.4010.0050.0050.0000.0000.0000.000
183A183ALA00.02917.8800.0090.0090.0000.0000.0000.000
184A184VAL0-0.03515.658-0.006-0.0060.0000.0000.0000.000
185A185ASP-1-0.69713.0550.3560.3560.0000.0000.0000.000
186A186ILE0-0.05114.952-0.007-0.0070.0000.0000.0000.000
187A187TRP00.07817.795-0.016-0.0160.0000.0000.0000.000
188A188SER0-0.02412.891-0.006-0.0060.0000.0000.0000.000
189A189LEU00.00313.991-0.010-0.0100.0000.0000.0000.000
190A190GLY00.03615.588-0.031-0.0310.0000.0000.0000.000
191A191CYS0-0.04116.256-0.026-0.0260.0000.0000.0000.000
192A192ILE00.00711.358-0.033-0.0330.0000.0000.0000.000
193A193PHE0-0.00215.547-0.036-0.0360.0000.0000.0000.000
194A194ALA00.04818.595-0.019-0.0190.0000.0000.0000.000
195A195GLU-1-0.67313.837-0.178-0.1780.0000.0000.0000.000
196A196MET0-0.01416.032-0.014-0.0140.0000.0000.0000.000
197A197VAL00.00718.753-0.013-0.0130.0000.0000.0000.000
198A198THR0-0.03421.320-0.001-0.0010.0000.0000.0000.000
199A199ARG10.82819.5540.1330.1330.0000.0000.0000.000
200A200ARG10.83317.9150.1440.1440.0000.0000.0000.000
201A201ALA0-0.00415.6500.0260.0260.0000.0000.0000.000
202A202LEU00.03617.664-0.002-0.0020.0000.0000.0000.000
203A203PHE00.01920.095-0.001-0.0010.0000.0000.0000.000
204A204PRO00.05516.9560.0180.0180.0000.0000.0000.000
205A205GLY00.06018.663-0.012-0.0120.0000.0000.0000.000
206A206ASP-1-0.68518.257-0.113-0.1130.0000.0000.0000.000
207A207SER00.03419.133-0.004-0.0040.0000.0000.0000.000
208A208GLU-1-0.64719.9970.0900.0900.0000.0000.0000.000
209A209ILE00.00020.8690.0060.0060.0000.0000.0000.000
210A210ASP-1-0.71122.224-0.061-0.0610.0000.0000.0000.000
211A211GLN0-0.00718.649-0.018-0.0180.0000.0000.0000.000
212A212LEU00.00221.6150.0030.0030.0000.0000.0000.000
213A213PHE00.01624.3220.0010.0010.0000.0000.0000.000
214A214ARG10.82622.2360.0640.0640.0000.0000.0000.000
215A215ILE0-0.02222.286-0.002-0.0020.0000.0000.0000.000
216A216PHE00.00425.6290.0000.0000.0000.0000.0000.000
217A217ARG10.76725.9040.0500.0500.0000.0000.0000.000
218A218THR0-0.01825.892-0.008-0.0080.0000.0000.0000.000
219A219LEU0-0.00527.080-0.001-0.0010.0000.0000.0000.000
220A220GLY00.06230.0210.0010.0010.0000.0000.0000.000
221A221THR0-0.00831.3980.0030.0030.0000.0000.0000.000
222A222PRO0-0.03229.750-0.001-0.0010.0000.0000.0000.000
223A223ASP-1-0.64332.7250.0170.0170.0000.0000.0000.000
224A224GLU-1-0.70734.8100.0290.0290.0000.0000.0000.000
225A225VAL00.03736.6550.0020.0020.0000.0000.0000.000
226A226VAL0-0.01032.564-0.001-0.0010.0000.0000.0000.000
227A227TRP0-0.00326.0970.0030.0030.0000.0000.0000.000
228A228PRO00.05432.3780.0010.0010.0000.0000.0000.000
229A229GLY00.04832.4140.0030.0030.0000.0000.0000.000
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