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: YYZJ2

Calculation Name: 4FKL-AB-MD339-md1_26ns

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 2783
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -19543003.326444
FMO2-HF: Nuclear repulsion 19235670.783144
FMO2-HF: Total energy -307332.5433
FMO2-MP2: Total energy -308172.69076


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.
-54.175172-36.80924839.675195-16.709895-40.3312250.018539


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.
-79.114-49.86353.184-28.121-54.315-0.042
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 : -0.044 / 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].
1A1MET10.73316.004-0.398-0.3980.0000.0000.0000.000
2A2GLU-1-0.62918.1070.3300.3300.0000.0000.0000.000
3A3ASN00.00514.020-0.067-0.0670.0000.0000.0000.000
4A4PHE00.04410.9140.0320.0320.0000.0000.0000.000
5A5GLN00.03812.6430.1170.1170.0000.0000.0000.000
6A6LYS10.85511.316-0.222-0.2220.0000.0000.0000.000
7A7VAL0-0.0219.657-0.179-0.1790.0000.0000.0000.000
8A8GLU-1-0.6028.650-0.883-0.8830.0000.0000.0000.000
9A9LYS10.8237.3210.9060.9060.0000.0000.0000.000
10A10ILE0-0.0322.569-2.354-0.7662.488-0.707-3.3690.006
11A11GLY00.0772.364-2.716-1.9090.987-0.708-1.0860.000
12A12GLU-1-0.7822.918-1.320-0.6630.4160.130-1.203-0.001
13A13GLY00.1032.679-2.967-2.5361.575-0.631-1.376-0.010
14A14THR0-0.0254.663-0.0970.0220.000-0.012-0.1060.000
15A15TYR00.0415.711-0.375-0.3750.0000.0000.0000.000
16A16GLY00.0046.5450.0070.0070.0000.0000.0000.000
17A17VAL0-0.0254.830-0.162-0.126-0.001-0.007-0.0290.000
18A18VAL0-0.0022.697-3.672-0.8824.496-1.504-5.7820.009
19A19TYR00.0045.088-1.924-1.610-0.001-0.013-0.3000.000
20A20LYS10.9025.6871.4091.4090.0000.0000.0000.000
21A21ALA00.0126.656-0.527-0.5270.0000.0000.0000.000
22A22ARG10.8279.355-0.311-0.3110.0000.0000.0000.000
23A23ASN0-0.00311.587-0.018-0.0180.0000.0000.0000.000
24A24LYS10.82312.916-0.406-0.4060.0000.0000.0000.000
25A25LEU00.03916.483-0.059-0.0590.0000.0000.0000.000
26A26THR0-0.02514.941-0.030-0.0300.0000.0000.0000.000
27A27GLY00.04915.732-0.058-0.0580.0000.0000.0000.000
28A28GLU-1-0.75311.4130.3510.3510.0000.0000.0000.000
29A29VAL00.0096.9910.1010.1010.0000.0000.0000.000
30A30VAL00.0086.022-0.140-0.1400.0000.0000.0000.000
31A31ALA0-0.0362.748-0.868-0.3253.850-1.481-2.9120.012
32A32LEU0-0.0154.575-1.752-1.5240.000-0.044-0.1840.000
33A33LYS10.8082.435-7.499-6.4080.356-0.351-1.0950.005
34A34LYS10.8197.231-1.246-1.2460.0000.0000.0000.000
35A35ILE00.0508.915-0.030-0.0300.0000.0000.0000.000
36A36ARG10.74310.330-0.263-0.2630.0000.0000.0000.000
37A37LEU00.04110.5990.0350.0350.0000.0000.0000.000
38A38ASP-1-0.64713.0880.1530.1530.0000.0000.0000.000
39A39THR00.06116.504-0.005-0.0050.0000.0000.0000.000
40A40GLU-1-0.75118.9860.0690.0690.0000.0000.0000.000
41A41THR00.06518.907-0.001-0.0010.0000.0000.0000.000
42A42GLU-1-0.69415.9340.2970.2970.0000.0000.0000.000
43A43GLY00.08916.9200.0430.0430.0000.0000.0000.000
44A44VAL0-0.03116.529-0.024-0.0240.0000.0000.0000.000
45A45PRO00.03919.3470.0090.0090.0000.0000.0000.000
46A46SER00.05820.6400.0260.0260.0000.0000.0000.000
47A47THR0-0.01521.2660.0110.0110.0000.0000.0000.000
48A48ALA00.01316.9850.0080.0080.0000.0000.0000.000
49A49ILE00.00016.6010.0510.0510.0000.0000.0000.000
50A50ARG10.84317.673-0.226-0.2260.0000.0000.0000.000
51A51GLU-1-0.65315.3760.3250.3250.0000.0000.0000.000
52A52ILE00.00710.0890.0050.0050.0000.0000.0000.000
53A53SER0-0.02713.4810.0100.0100.0000.0000.0000.000
54A54LEU0-0.04915.815-0.019-0.0190.0000.0000.0000.000
55A55LEU00.01910.321-0.035-0.0350.0000.0000.0000.000
56A56LYS10.83911.661-0.428-0.4280.0000.0000.0000.000
57A57GLU-1-0.63612.6970.1690.1690.0000.0000.0000.000
58A58LEU0-0.02112.332-0.038-0.0380.0000.0000.0000.000
59A59ASN00.05611.594-0.077-0.0770.0000.0000.0000.000
60A60HIS00.11512.0620.0150.0150.0000.0000.0000.000
61A61PRO00.00911.713-0.047-0.0470.0000.0000.0000.000
62A62ASN00.06611.310-0.024-0.0240.0000.0000.0000.000
63A63ILE0-0.0159.0100.0370.0370.0000.0000.0000.000
64A64VAL00.0002.378-0.986-0.1420.643-0.411-1.0760.003
65A65LYS10.8165.815-0.008-0.0080.0000.0000.0000.000
66A66LEU0-0.0356.483-0.173-0.1730.0000.0000.0000.000
67A67LEU0-0.0317.867-0.060-0.0600.0000.0000.0000.000
68A68ASP-1-0.7129.7050.4650.4650.0000.0000.0000.000
69A69VAL00.04611.0210.1670.1670.0000.0000.0000.000
70A70ILE0-0.03512.938-0.090-0.0900.0000.0000.0000.000
71A71HIS00.02315.9210.0200.0200.0000.0000.0000.000
72A72THR00.05818.570-0.038-0.0380.0000.0000.0000.000
73A73GLU-1-0.63321.8840.2120.2120.0000.0000.0000.000
74A74ASN00.01121.110-0.004-0.0040.0000.0000.0000.000
75A75LYS10.85918.428-0.267-0.2670.0000.0000.0000.000
76A76LEU00.01013.633-0.018-0.0180.0000.0000.0000.000
77A77TYR0-0.06611.7320.0380.0380.0000.0000.0000.000
78A78LEU00.0348.575-0.158-0.1580.0000.0000.0000.000
79A79VAL00.0177.3660.5370.5370.0000.0000.0000.000
80A80PHE00.0283.214-1.378-0.5030.138-0.280-0.7330.002
81A81GLU-1-0.6953.963-0.2090.5000.000-0.375-0.334-0.001
82A82PHE0-0.0071.771-15.339-16.81515.449-6.363-7.610-0.035
83A83LEU00.0412.590-5.113-3.9421.058-0.132-2.0960.009
84A84HIS00.0222.639-5.361-3.7710.814-0.950-1.455-0.012
85A85GLN00.0964.508-0.0730.011-0.001-0.004-0.0790.000
86A86ASP-1-0.6685.179-2.313-2.3130.0000.0000.0000.000
87A87LEU00.0717.1790.0320.0320.0000.0000.0000.000
88A88LYS10.7798.2980.6370.6370.0000.0000.0000.000
89A89LYS10.8807.1721.9921.9920.0000.0000.0000.000
90A90PHE00.04610.8640.1160.1160.0000.0000.0000.000
91A91MET00.01912.8090.0870.0870.0000.0000.0000.000
92A92ASP-1-0.70113.674-0.581-0.5810.0000.0000.0000.000
93A93ALA00.00314.6580.0460.0460.0000.0000.0000.000
94A94SER0-0.00116.4190.0590.0590.0000.0000.0000.000
95A95ALA0-0.01918.6430.0400.0400.0000.0000.0000.000
96A96LEU00.01420.3620.0280.0280.0000.0000.0000.000
97A97THR0-0.00622.9850.0140.0140.0000.0000.0000.000
98A98GLY00.03422.0040.0200.0200.0000.0000.0000.000
99A99ILE00.00518.279-0.009-0.0090.0000.0000.0000.000
100A100PRO00.03822.0870.0130.0130.0000.0000.0000.000
101A101LEU00.02823.297-0.003-0.0030.0000.0000.0000.000
102A102PRO00.03123.7430.0030.0030.0000.0000.0000.000
103A103LEU00.03517.8180.0040.0040.0000.0000.0000.000
104A104ILE0-0.02619.4510.0030.0030.0000.0000.0000.000
105A105LYS10.77619.4140.0640.0640.0000.0000.0000.000
106A106SER00.02319.4430.0170.0170.0000.0000.0000.000
107A107TYR00.01414.8850.0060.0060.0000.0000.0000.000
108A108LEU00.01715.8240.0180.0180.0000.0000.0000.000
109A109PHE0-0.00717.9620.0210.0210.0000.0000.0000.000
110A110GLN00.01714.9530.0130.0130.0000.0000.0000.000
111A111LEU0-0.01711.2410.0180.0180.0000.0000.0000.000
112A112LEU00.01914.2940.0330.0330.0000.0000.0000.000
113A113GLN00.02317.0460.0110.0110.0000.0000.0000.000
114A114GLY00.05213.4410.0090.0090.0000.0000.0000.000
115A115LEU0-0.03513.3200.0310.0310.0000.0000.0000.000
116A116ALA00.03815.2500.0150.0150.0000.0000.0000.000
117A117PHE0-0.05515.0470.0070.0070.0000.0000.0000.000
118A118CYS00.00612.3390.0030.0030.0000.0000.0000.000
119A119HIS00.02415.751-0.015-0.0150.0000.0000.0000.000
120A120SER0-0.02018.707-0.009-0.0090.0000.0000.0000.000
121A121HIS00.01517.8020.0070.0070.0000.0000.0000.000
122A122ARG10.72619.461-0.104-0.1040.0000.0000.0000.000
123A123VAL00.07513.3190.0200.0200.0000.0000.0000.000
124A124LEU0-0.03014.606-0.028-0.0280.0000.0000.0000.000
125A125HIS0-0.0226.204-0.080-0.0800.0000.0000.0000.000
126A126ARG10.85610.549-0.187-0.1870.0000.0000.0000.000
127A127ASP-1-0.6708.5800.5510.5510.0000.0000.0000.000
128A128LEU00.0068.2100.1750.1750.0000.0000.0000.000
129A129LYS10.7767.409-0.336-0.3360.0000.0000.0000.000
130A130PRO00.0257.8130.1300.1300.0000.0000.0000.000
131A131GLN00.0253.9540.0100.2070.000-0.018-0.1790.000
132A132ASN0-0.0333.290-0.5700.2220.036-0.194-0.6340.000
133A133LEU00.0394.489-0.380-0.194-0.001-0.008-0.1770.000
134A134LEU00.0142.786-3.537-1.0063.449-1.173-4.8070.009
135A135ILE00.0036.5510.0790.0790.0000.0000.0000.000
136A136ASN00.0428.148-0.083-0.0830.0000.0000.0000.000
137A137THR00.01810.6740.0410.0410.0000.0000.0000.000
138A138GLU-1-0.66013.353-0.031-0.0310.0000.0000.0000.000
139A139GLY00.03614.7840.0170.0170.0000.0000.0000.000
140A140ALA0-0.00513.0090.0150.0150.0000.0000.0000.000
141A141ILE0-0.00710.450-0.041-0.0410.0000.0000.0000.000
142A142LYS10.7476.8180.3100.3100.0000.0000.0000.000
143A143LEU00.0217.0210.0500.0500.0000.0000.0000.000
144A144ALA0-0.0032.300-0.483-0.6681.756-0.430-1.1410.000
145A145ASP-1-0.6972.6865.8137.1312.168-1.024-2.462-0.015
146A146PHE00.0754.428-0.211-0.0870.001-0.022-0.1040.000
147A147GLY00.0148.0070.0030.0030.0000.0000.0000.000
148A148LEU0-0.0125.566-0.029-0.0290.0000.0000.0000.000
149A149ALA00.0149.928-0.069-0.0690.0000.0000.0000.000
150A150ARG10.81512.029-0.369-0.3690.0000.0000.0000.000
151A151ALA00.00012.546-0.063-0.0630.0000.0000.0000.000
152A152PHE00.00510.105-0.028-0.0280.0000.0000.0000.000
153A153GLY00.06913.920-0.053-0.0530.0000.0000.0000.000
154A154VAL00.00011.9770.1320.1320.0000.0000.0000.000
155A155PRO00.03512.862-0.063-0.0630.0000.0000.0000.000
156A156VAL00.02115.268-0.031-0.0310.0000.0000.0000.000
157A157ARG10.82016.661-0.055-0.0550.0000.0000.0000.000
158A158THR00.07412.1080.0540.0540.0000.0000.0000.000
159A159TYR00.02410.8850.0010.0010.0000.0000.0000.000
160A160THR0-0.04910.9460.0330.0330.0000.0000.0000.000
161A161HIS00.04614.172-0.025-0.0250.0000.0000.0000.000
162A162GLU-1-0.66312.192-0.561-0.5610.0000.0000.0000.000
163A163VAL00.04413.3320.0510.0510.0000.0000.0000.000
164A164VAL0-0.0229.311-0.144-0.1440.0000.0000.0000.000
165A165THR00.0038.4350.0720.0720.0000.0000.0000.000
166A166LEU00.03510.9270.1140.1140.0000.0000.0000.000
167A167TRP00.03213.6350.0100.0100.0000.0000.0000.000
168A168TYR0-0.04113.1640.0210.0210.0000.0000.0000.000
169A169ARG10.86813.668-0.083-0.0830.0000.0000.0000.000
170A170ALA00.05116.843-0.030-0.0300.0000.0000.0000.000
171A171PRO00.02219.7980.0030.0030.0000.0000.0000.000
172A172GLU-1-0.70121.9220.0640.0640.0000.0000.0000.000
173A173ILE00.00017.0870.0020.0020.0000.0000.0000.000
174A174LEU00.01318.636-0.001-0.0010.0000.0000.0000.000
175A175LEU0-0.04321.963-0.012-0.0120.0000.0000.0000.000
176A176GLY00.04323.4800.0010.0010.0000.0000.0000.000
177A177CYS0-0.04323.2740.0110.0110.0000.0000.0000.000
178A178LYS10.85422.832-0.075-0.0750.0000.0000.0000.000
179A179TYR0-0.00824.1650.0110.0110.0000.0000.0000.000
180A180TYR0-0.02519.289-0.006-0.0060.0000.0000.0000.000
181A181SER0-0.06021.9780.0080.0080.0000.0000.0000.000
182A182THR00.03718.6100.0110.0110.0000.0000.0000.000
183A183ALA0-0.01118.2580.0060.0060.0000.0000.0000.000
184A184VAL0-0.00215.788-0.013-0.0130.0000.0000.0000.000
185A185ASP-1-0.72413.3050.3010.3010.0000.0000.0000.000
186A186ILE0-0.07015.135-0.014-0.0140.0000.0000.0000.000
187A187TRP00.04017.951-0.013-0.0130.0000.0000.0000.000
188A188SER00.00613.074-0.008-0.0080.0000.0000.0000.000
189A189LEU00.00813.963-0.029-0.0290.0000.0000.0000.000
190A190GLY00.06315.485-0.029-0.0290.0000.0000.0000.000
191A191CYS0-0.06316.296-0.025-0.0250.0000.0000.0000.000
192A192ILE00.00211.614-0.036-0.0360.0000.0000.0000.000
193A193PHE00.01115.872-0.031-0.0310.0000.0000.0000.000
194A194ALA00.07519.051-0.014-0.0140.0000.0000.0000.000
195A195GLU-1-0.72314.506-0.367-0.3670.0000.0000.0000.000
196A196MET0-0.03214.658-0.011-0.0110.0000.0000.0000.000
197A197VAL00.00019.389-0.005-0.0050.0000.0000.0000.000
198A198THR0-0.00822.2720.0010.0010.0000.0000.0000.000
199A199ARG10.82120.6020.1900.1900.0000.0000.0000.000
200A200ARG10.79018.1630.2830.2830.0000.0000.0000.000
201A201ALA00.00816.1780.0330.0330.0000.0000.0000.000
202A202LEU00.03318.2110.0060.0060.0000.0000.0000.000
203A203PHE00.00120.4720.0130.0130.0000.0000.0000.000
204A204PRO00.01318.0600.0150.0150.0000.0000.0000.000
205A205GLY00.06418.8570.0230.0230.0000.0000.0000.000
206A206ASP-1-0.75818.787-0.204-0.2040.0000.0000.0000.000
207A207SER00.00918.867-0.014-0.0140.0000.0000.0000.000
208A208GLU-1-0.63318.3440.0290.0290.0000.0000.0000.000
209A209ILE0-0.00320.4710.0040.0040.0000.0000.0000.000
210A210ASP-1-0.67522.745-0.126-0.1260.0000.0000.0000.000
211A211GLN0-0.02418.511-0.024-0.0240.0000.0000.0000.000
212A212LEU00.01821.8460.0040.0040.0000.0000.0000.000
213A213PHE00.01624.3330.0030.0030.0000.0000.0000.000
214A214ARG10.85223.3960.1480.1480.0000.0000.0000.000
215A215ILE0-0.02821.5160.0000.0000.0000.0000.0000.000
216A216PHE00.01825.7740.0040.0040.0000.0000.0000.000
217A217ARG10.78427.8630.0870.0870.0000.0000.0000.000
218A218THR00.01626.055-0.010-0.0100.0000.0000.0000.000
219A219LEU0-0.00227.0040.0010.0010.0000.0000.0000.000
220A220GLY00.05830.3980.0050.0050.0000.0000.0000.000
221A221THR00.02631.8360.0010.0010.0000.0000.0000.000
222A222PRO00.01430.0830.0020.0020.0000.0000.0000.000
223A223ASP-1-0.65032.859-0.006-0.0060.0000.0000.0000.000
224A224GLU-1-0.67635.4790.0080.0080.0000.0000.0000.000
225A225VAL00.06436.7740.0030.0030.0000.0000.0000.000
226A226VAL00.02032.0130.0000.0000.0000.0000.0000.000
227A227TRP0-0.03926.3310.0010.0010.0000.0000.0000.000
228A228PRO00.03032.958-0.001-0.0010.0000.0000.0000.000
229A229GLY0-0.00631.2700.0010.0010.0000.0000.0000.000
230A230VAL00.00229.9570.0040.0040.0000.0000.0000.000
231A231THR0-0.01231.6740.0000.0000.0000.0000.0000.000
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