FMODB

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

Last updated: 2025-07-23

All entries: 44592

Number of unique PDB entries: 7794

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FMODB ID: M3VQZ

Calculation Name: 4FKL-AB-MD339-md4_46ns

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 2604
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -18223781.41318
FMO2-HF: Nuclear repulsion 17930056.54769
FMO2-HF: Total energy -293724.86549
FMO2-MP2: Total energy -294529.476164


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.
-44.352593-27.49671327.728457-12.915479-31.6688580.005337


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.
-68.129-45.37651.435-25.938-48.251-0.026
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 : -0.026 / 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].
1A1MET10.77315.066-0.066-0.0660.0000.0000.0000.000
2A2GLU-1-0.69318.2310.0180.0180.0000.0000.0000.000
3A3ASN00.07615.074-0.005-0.0050.0000.0000.0000.000
4A4PHE00.0379.942-0.016-0.0160.0000.0000.0000.000
5A5GLN00.03613.4570.0170.0170.0000.0000.0000.000
6A6LYS10.84111.304-0.163-0.1630.0000.0000.0000.000
7A7VAL0-0.0179.792-0.030-0.0300.0000.0000.0000.000
8A8GLU-1-0.6568.404-0.979-0.9790.0000.0000.0000.000
9A9LYS10.7147.5370.4270.4270.0000.0000.0000.000
10A10ILE00.0082.482-2.428-0.5201.533-0.626-2.8140.004
11A11GLY00.0572.881-2.751-1.8110.098-0.348-0.689-0.001
12A12GLU-1-0.6963.9570.6690.726-0.0010.014-0.0700.000
13A13GLY00.0806.959-0.193-0.1930.0000.0000.0000.000
14A14THR0-0.0328.8670.0420.0420.0000.0000.0000.000
15A15TYR00.0058.4560.0910.0910.0000.0000.0000.000
16A16GLY00.0668.3420.1280.1280.0000.0000.0000.000
17A17VAL0-0.0226.632-0.316-0.3160.0000.0000.0000.000
18A18VAL00.0162.518-2.3880.0411.724-0.868-3.2860.005
19A19TYR00.0185.736-0.931-0.9310.0000.0000.0000.000
20A20LYS10.8375.2151.2821.2820.0000.0000.0000.000
21A21ALA0-0.0206.779-0.063-0.0630.0000.0000.0000.000
22A22ARG10.8989.2150.0450.0450.0000.0000.0000.000
23A23ASN0-0.01611.1020.0270.0270.0000.0000.0000.000
24A24LYS10.76012.7350.0110.0110.0000.0000.0000.000
25A25LEU0-0.01616.0820.0010.0010.0000.0000.0000.000
26A26THR0-0.00312.2340.0020.0020.0000.0000.0000.000
27A27GLY00.08815.0950.0070.0070.0000.0000.0000.000
28A28GLU-1-0.73210.5580.0530.0530.0000.0000.0000.000
29A29VAL00.0306.278-0.026-0.0260.0000.0000.0000.000
30A30VAL0-0.0035.6210.0590.0590.0000.0000.0000.000
31A31ALA0-0.0102.628-1.8780.0841.769-1.087-2.6440.011
32A32LEU0-0.0274.645-0.917-0.6390.000-0.026-0.2520.000
33A33LYS10.8453.845-4.324-3.9030.003-0.066-0.3580.000
34A34LYS10.8316.406-0.662-0.6620.0000.0000.0000.000
35A35ILE00.0438.9360.2440.2440.0000.0000.0000.000
36A36ARG10.80410.646-0.384-0.3840.0000.0000.0000.000
37A37LEU00.0068.159-0.040-0.0400.0000.0000.0000.000
38A38ASP-1-0.68212.1410.2160.2160.0000.0000.0000.000
39A39THR00.05715.823-0.053-0.0530.0000.0000.0000.000
40A40GLU-1-0.65817.0100.1270.1270.0000.0000.0000.000
41A41THR00.02215.172-0.034-0.0340.0000.0000.0000.000
42A42GLU-1-0.72315.6680.2590.2590.0000.0000.0000.000
43A43GLY00.04915.761-0.001-0.0010.0000.0000.0000.000
44A44VAL0-0.02914.7810.0250.0250.0000.0000.0000.000
45A45PRO00.08017.524-0.024-0.0240.0000.0000.0000.000
46A46SER00.05820.7090.0140.0140.0000.0000.0000.000
47A47THR0-0.02422.952-0.003-0.0030.0000.0000.0000.000
48A48ALA00.03018.333-0.001-0.0010.0000.0000.0000.000
49A49ILE0-0.03117.9740.0290.0290.0000.0000.0000.000
50A50ARG10.86918.059-0.214-0.2140.0000.0000.0000.000
51A51GLU-1-0.68614.8510.3710.3710.0000.0000.0000.000
52A52ILE0-0.01213.0160.0480.0480.0000.0000.0000.000
53A53SER0-0.01114.901-0.010-0.0100.0000.0000.0000.000
54A54LEU00.01615.970-0.022-0.0220.0000.0000.0000.000
55A55LEU00.0448.9100.0010.0010.0000.0000.0000.000
56A56LYS10.83511.629-0.203-0.2030.0000.0000.0000.000
57A57GLU-1-0.68313.7690.1830.1830.0000.0000.0000.000
58A58LEU0-0.04111.0210.0020.0020.0000.0000.0000.000
59A59ASN00.01010.9540.1160.1160.0000.0000.0000.000
60A60HIS00.06211.1780.0370.0370.0000.0000.0000.000
61A61PRO00.03911.1510.0860.0860.0000.0000.0000.000
62A62ASN00.01411.248-0.041-0.0410.0000.0000.0000.000
63A63ILE0-0.0307.5300.0970.0970.0000.0000.0000.000
64A64VAL0-0.0312.490-2.087-1.0051.802-0.683-2.2010.009
65A65LYS10.8545.602-0.585-0.5850.0000.0000.0000.000
66A66LEU0-0.0055.775-0.611-0.6110.0000.0000.0000.000
67A67LEU00.0236.9080.1200.1200.0000.0000.0000.000
68A68ASP-1-0.6889.2540.1070.1070.0000.0000.0000.000
69A69VAL00.01010.4060.0050.0050.0000.0000.0000.000
70A70ILE0-0.02612.589-0.015-0.0150.0000.0000.0000.000
71A71HIS00.05414.6210.0260.0260.0000.0000.0000.000
72A72THR00.04816.9230.0010.0010.0000.0000.0000.000
73A73GLU-1-0.69319.0720.0520.0520.0000.0000.0000.000
74A74ASN00.05219.546-0.003-0.0030.0000.0000.0000.000
75A75LYS10.77115.189-0.172-0.1720.0000.0000.0000.000
76A76LEU00.02112.318-0.018-0.0180.0000.0000.0000.000
77A77TYR00.05110.1990.0860.0860.0000.0000.0000.000
78A78LEU0-0.0286.749-0.060-0.0600.0000.0000.0000.000
79A79VAL00.0367.0070.1600.1600.0000.0000.0000.000
80A80PHE00.0242.712-1.351-0.1530.367-0.404-1.1610.001
81A81GLU-1-0.6553.8240.3951.1130.004-0.306-0.415-0.001
82A82PHE00.0051.765-14.071-15.43713.477-5.716-6.396-0.040
83A83LEU00.0192.557-1.634-0.4750.2410.119-1.5180.002
84A84HIS00.0402.919-4.616-3.0340.198-0.780-1.000-0.009
85A85GLN0-0.0065.659-0.428-0.4280.0000.0000.0000.000
86A86ASP-1-0.7075.687-1.569-1.5690.0000.0000.0000.000
87A87LEU00.0677.706-0.191-0.1910.0000.0000.0000.000
88A88LYS10.7978.6250.5000.5000.0000.0000.0000.000
89A89LYS10.8167.0222.0112.0110.0000.0000.0000.000
90A90PHE00.07711.2970.0540.0540.0000.0000.0000.000
91A91MET0-0.01212.4830.0710.0710.0000.0000.0000.000
92A92ASP-1-0.67213.637-0.471-0.4710.0000.0000.0000.000
93A93ALA00.06615.4170.0370.0370.0000.0000.0000.000
94A94SER00.04017.4060.0460.0460.0000.0000.0000.000
95A95ALA0-0.00218.8970.0290.0290.0000.0000.0000.000
96A96LEU00.01520.5740.0240.0240.0000.0000.0000.000
97A97THR00.03322.7000.0130.0130.0000.0000.0000.000
98A98GLY00.01023.0330.0210.0210.0000.0000.0000.000
99A99ILE00.00418.142-0.010-0.0100.0000.0000.0000.000
100A100PRO00.00822.4130.0130.0130.0000.0000.0000.000
101A101LEU00.02923.4040.0130.0130.0000.0000.0000.000
102A102PRO00.01424.5740.0160.0160.0000.0000.0000.000
103A103LEU00.00817.8020.0210.0210.0000.0000.0000.000
104A104ILE00.03719.7080.0330.0330.0000.0000.0000.000
105A105LYS10.77720.861-0.052-0.0520.0000.0000.0000.000
106A106SER0-0.03519.1370.0410.0410.0000.0000.0000.000
107A107TYR0-0.00914.0020.0290.0290.0000.0000.0000.000
108A108LEU00.00916.5910.0670.0670.0000.0000.0000.000
109A109PHE00.05618.2640.0330.0330.0000.0000.0000.000
110A110GLN00.01414.6160.0800.0800.0000.0000.0000.000
111A111LEU0-0.01111.8610.0500.0500.0000.0000.0000.000
112A112LEU00.00514.8970.0420.0420.0000.0000.0000.000
113A113GLN00.09017.071-0.025-0.0250.0000.0000.0000.000
114A114GLY00.03113.671-0.012-0.0120.0000.0000.0000.000
115A115LEU0-0.04113.1450.0000.0000.0000.0000.0000.000
116A116ALA00.03515.115-0.022-0.0220.0000.0000.0000.000
117A117PHE0-0.00513.797-0.018-0.0180.0000.0000.0000.000
118A118CYS0-0.05513.035-0.005-0.0050.0000.0000.0000.000
119A119HIS00.05615.476-0.054-0.0540.0000.0000.0000.000
120A120SER00.03618.156-0.033-0.0330.0000.0000.0000.000
121A121HIS00.00917.512-0.030-0.0300.0000.0000.0000.000
122A122ARG10.76519.471-0.221-0.2210.0000.0000.0000.000
123A123VAL00.01313.2520.0030.0030.0000.0000.0000.000
124A124LEU0-0.00814.2840.0160.0160.0000.0000.0000.000
125A125HIS00.0066.838-0.305-0.3050.0000.0000.0000.000
126A126ARG10.91911.509-0.234-0.2340.0000.0000.0000.000
127A127ASP-1-0.6679.0570.1010.1010.0000.0000.0000.000
128A128LEU0-0.0149.607-0.068-0.0680.0000.0000.0000.000
129A129LYS10.8346.057-0.204-0.2040.0000.0000.0000.000
130A130PRO00.0458.6290.1930.1930.0000.0000.0000.000
131A131GLN00.0303.5810.5040.6900.003-0.025-0.1630.000
132A132ASN0-0.0574.355-1.345-0.8850.001-0.072-0.3890.000
133A133LEU00.0056.4710.5420.5420.0000.0000.0000.000
134A134LEU00.0072.571-4.490-2.5535.765-1.512-6.1900.015
135A135ILE00.0306.8630.0030.0030.0000.0000.0000.000
136A136ASN00.0618.089-0.095-0.0950.0000.0000.0000.000
137A137THR00.04710.331-0.053-0.0530.0000.0000.0000.000
138A138GLU-1-0.65613.0880.0720.0720.0000.0000.0000.000
139A139GLY00.01014.527-0.033-0.0330.0000.0000.0000.000
140A140ALA00.02612.148-0.004-0.0040.0000.0000.0000.000
141A141ILE0-0.01110.445-0.010-0.0100.0000.0000.0000.000
142A142LYS10.8016.732-0.974-0.9740.0000.0000.0000.000
143A143LEU00.0167.5430.4100.4100.0000.0000.0000.000
144A144ALA00.0022.389-0.5000.2840.507-0.239-1.0520.001
145A145ASP-1-0.7122.5382.1403.1030.238-0.260-0.941-0.001
146A146PHE00.0194.303-0.494-0.3370.001-0.030-0.1290.000
147A147GLY00.0468.052-0.133-0.1330.0000.0000.0000.000
148A148LEU0-0.0239.260-0.139-0.1390.0000.0000.0000.000
149A149ALA00.04311.717-0.080-0.0800.0000.0000.0000.000
150A150ARG10.80713.360-0.400-0.4000.0000.0000.0000.000
151A151ALA00.00615.585-0.053-0.0530.0000.0000.0000.000
152A152PHE00.00712.630-0.030-0.0300.0000.0000.0000.000
153A153GLY00.08613.3540.0420.0420.0000.0000.0000.000
154A154VAL0-0.03911.1520.1710.1710.0000.0000.0000.000
155A155PRO00.0047.749-0.095-0.0950.0000.0000.0000.000
156A156VAL00.03010.989-0.048-0.0480.0000.0000.0000.000
157A157ARG10.75413.599-0.060-0.0600.0000.0000.0000.000
158A158THR00.00711.389-0.012-0.0120.0000.0000.0000.000
159A159TYR00.05213.8410.0320.0320.0000.0000.0000.000
160A160THR00.00916.2340.0330.0330.0000.0000.0000.000
161A161HIS00.03917.8680.0020.0020.0000.0000.0000.000
162A162GLU-1-0.70916.772-0.204-0.2040.0000.0000.0000.000
163A163VAL00.00415.640-0.009-0.0090.0000.0000.0000.000
164A164VAL0-0.01010.213-0.073-0.0730.0000.0000.0000.000
165A165THR00.01910.962-0.012-0.0120.0000.0000.0000.000
166A166LEU0-0.00612.7440.0700.0700.0000.0000.0000.000
167A167TRP00.00814.0540.0250.0250.0000.0000.0000.000
168A168TYR0-0.00610.6590.0400.0400.0000.0000.0000.000
169A169ARG10.86014.224-0.031-0.0310.0000.0000.0000.000
170A170ALA00.01316.795-0.025-0.0250.0000.0000.0000.000
171A171PRO00.06219.937-0.006-0.0060.0000.0000.0000.000
172A172GLU-1-0.68922.4100.1410.1410.0000.0000.0000.000
173A173ILE0-0.03718.607-0.009-0.0090.0000.0000.0000.000
174A174LEU00.01320.118-0.010-0.0100.0000.0000.0000.000
175A175LEU0-0.00522.801-0.015-0.0150.0000.0000.0000.000
176A176GLY00.03924.522-0.003-0.0030.0000.0000.0000.000
177A177CYS0-0.05625.1140.0010.0010.0000.0000.0000.000
178A178LYS10.88225.195-0.074-0.0740.0000.0000.0000.000
179A179TYR0-0.01425.7510.0080.0080.0000.0000.0000.000
180A180TYR0-0.00318.9460.0040.0040.0000.0000.0000.000
181A181SER00.02422.0110.0120.0120.0000.0000.0000.000
182A182THR00.07717.8150.0050.0050.0000.0000.0000.000
183A183ALA0-0.04218.6090.0240.0240.0000.0000.0000.000
184A184VAL00.00616.913-0.017-0.0170.0000.0000.0000.000
185A185ASP-1-0.69514.6930.5080.5080.0000.0000.0000.000
186A186ILE0-0.05016.5150.0060.0060.0000.0000.0000.000
187A187TRP00.06918.369-0.012-0.0120.0000.0000.0000.000
188A188SER00.02213.778-0.008-0.0080.0000.0000.0000.000
189A189LEU0-0.02414.651-0.029-0.0290.0000.0000.0000.000
190A190GLY00.03016.586-0.027-0.0270.0000.0000.0000.000
191A191CYS0-0.06116.356-0.026-0.0260.0000.0000.0000.000
192A192ILE0-0.00712.224-0.041-0.0410.0000.0000.0000.000
193A193PHE0-0.01315.765-0.028-0.0280.0000.0000.0000.000
194A194ALA00.04419.053-0.018-0.0180.0000.0000.0000.000
195A195GLU-1-0.69014.618-0.288-0.2880.0000.0000.0000.000
196A196MET00.01816.411-0.016-0.0160.0000.0000.0000.000
197A197VAL0-0.00218.570-0.013-0.0130.0000.0000.0000.000
198A198THR00.02220.984-0.009-0.0090.0000.0000.0000.000
199A199ARG10.80918.0860.0710.0710.0000.0000.0000.000
200A200ARG10.86018.4900.0530.0530.0000.0000.0000.000
201A201ALA00.01616.6400.0310.0310.0000.0000.0000.000
202A202LEU0-0.01218.3030.0120.0120.0000.0000.0000.000
203A203PHE00.01619.3410.0080.0080.0000.0000.0000.000
204A204PRO00.09918.822-0.007-0.0070.0000.0000.0000.000
205A205GLY00.06919.0910.0240.0240.0000.0000.0000.000
206A206ASP-1-0.73418.948-0.149-0.1490.0000.0000.0000.000
207A207SER00.08220.6530.0010.0010.0000.0000.0000.000
208A208GLU-1-0.63920.1570.0520.0520.0000.0000.0000.000
209A209ILE00.03722.4760.0080.0080.0000.0000.0000.000
210A210ASP-1-0.66523.558-0.084-0.0840.0000.0000.0000.000
211A211GLN0-0.01419.028-0.025-0.0250.0000.0000.0000.000
212A212LEU0-0.01422.1680.0060.0060.0000.0000.0000.000
213A213PHE00.00824.6430.0040.0040.0000.0000.0000.000
214A214ARG10.84922.8750.0870.0870.0000.0000.0000.000
215A215ILE0-0.02421.6490.0020.0020.0000.0000.0000.000
216A216PHE00.02025.2750.0030.0030.0000.0000.0000.000
217A217ARG10.79927.8360.0520.0520.0000.0000.0000.000
218A218THR00.02525.195-0.005-0.0050.0000.0000.0000.000
219A219LEU00.01626.0330.0050.0050.0000.0000.0000.000
220A220GLY00.04929.8150.0040.0040.0000.0000.0000.000
221A221THR0-0.04731.5350.0050.0050.0000.0000.0000.000
222A222PRO00.00229.8620.0020.0020.0000.0000.0000.000
223A223ASP-1-0.55732.8600.0260.0260.0000.0000.0000.000
224A224GLU-1-0.64535.4040.0560.0560.0000.0000.0000.000
225A225VAL00.03537.5110.0040.0040.0000.0000.0000.000
226A226VAL0-0.03332.1980.0010.0010.0000.0000.0000.000
227A227TRP0-0.01426.4060.0040.0040.0000.0000.0000.000
228A228PRO0-0.00433.028-0.003-0.0030.0000.0000.0000.000
229A229GLY00.09633.8070.0080.0080.0000.0000.0000.000
230A230VAL0-0.00530.5130.0000.0000.0000.0000.0000.000
231A231THR0-0.04532.668-0.003-0.0030.0000.0000.0000.000
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