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: R59V8

Calculation Name: 4FKR-AB-MD335-md5_36ns

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: (8z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7h-[1,3]thiazolo[5,4-e]indol-7-one

ligand 3-letter code: 45K

PDB ID: 4FKR

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 2628
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -18508105.161253
FMO2-HF: Nuclear repulsion 18211645.734581
FMO2-HF: Total energy -296459.426672
FMO2-MP2: Total energy -297270.528386


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.
-112.321390-82.58764651.057187-25.380361-55.410571-0.032779


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.
-151.636-146.764130.906-59.834-75.9520.049
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 : 0.047 / 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].
1A1MET10.67712.575-0.206-0.2060.0000.0000.0000.000
2A2GLU-1-0.62617.9620.0980.0980.0000.0000.0000.000
3A3ASN00.02414.729-0.021-0.0210.0000.0000.0000.000
4A4PHE00.04711.050-0.065-0.0650.0000.0000.0000.000
5A5GLN00.06012.8730.0890.0890.0000.0000.0000.000
6A6LYS10.91310.946-1.098-1.0980.0000.0000.0000.000
7A7VAL0-0.0269.207-0.050-0.0500.0000.0000.0000.000
8A8GLU-1-0.6524.399-2.767-2.554-0.001-0.015-0.1980.000
9A9LYS10.8135.117-3.398-3.371-0.001-0.009-0.0170.000
10A10ILE0-0.0732.656-4.0961.9823.284-2.057-7.3050.019
11A11GLY00.0692.207-13.752-12.4903.218-1.306-3.174-0.024
12A12GLU-1-0.6734.7392.2432.455-0.001-0.030-0.1810.000
13A13GLY00.1225.021-1.914-1.898-0.001-0.011-0.0050.000
14A14THR0-0.0206.2680.3770.3770.0000.0000.0000.000
15A15TYR0-0.0127.921-0.029-0.0290.0000.0000.0000.000
16A16GLY00.0638.1170.0820.0820.0000.0000.0000.000
17A17VAL0-0.0567.214-0.326-0.3260.0000.0000.0000.000
18A18VAL00.0192.826-2.3780.0971.974-0.831-3.6190.005
19A19TYR00.0516.193-0.194-0.1940.0000.0000.0000.000
20A20LYS10.8314.3663.7984.2500.000-0.028-0.4240.000
21A21ALA00.0197.026-0.058-0.0580.0000.0000.0000.000
22A22ARG10.8719.0480.3700.3700.0000.0000.0000.000
23A23ASN00.01011.4950.1050.1050.0000.0000.0000.000
24A24LYS10.81112.969-0.021-0.0210.0000.0000.0000.000
25A25LEU00.02315.864-0.009-0.0090.0000.0000.0000.000
26A26THR0-0.01414.1750.0090.0090.0000.0000.0000.000
27A27GLY00.09515.407-0.010-0.0100.0000.0000.0000.000
28A28GLU-1-0.75910.135-0.533-0.5330.0000.0000.0000.000
29A29VAL00.0216.6720.0500.0500.0000.0000.0000.000
30A30VAL0-0.0325.7900.0640.0640.0000.0000.0000.000
31A31ALA0-0.0062.436-0.6110.7161.714-0.771-2.2690.004
32A32LEU0-0.0124.573-1.388-1.062-0.001-0.021-0.3040.000
33A33LYS10.8312.196-20.145-18.1224.037-2.253-3.8070.039
34A34LYS10.8226.365-0.990-0.9900.0000.0000.0000.000
35A35ILE00.0238.7600.1680.1680.0000.0000.0000.000
36A36ARG10.83911.050-0.741-0.7410.0000.0000.0000.000
37A37LEU00.03711.4810.0050.0050.0000.0000.0000.000
38A38ASP-1-0.62513.9540.2930.2930.0000.0000.0000.000
39A39THR00.02816.4800.0290.0290.0000.0000.0000.000
40A40GLU-1-0.70418.7510.3560.3560.0000.0000.0000.000
41A41THR0-0.01315.1800.0270.0270.0000.0000.0000.000
42A42GLU-1-0.60218.1750.3430.3430.0000.0000.0000.000
43A43GLY00.09119.584-0.015-0.0150.0000.0000.0000.000
44A44VAL0-0.01614.9780.0380.0380.0000.0000.0000.000
45A45PRO00.01617.686-0.025-0.0250.0000.0000.0000.000
46A46SER00.05818.5890.0190.0190.0000.0000.0000.000
47A47THR0-0.03619.2000.0030.0030.0000.0000.0000.000
48A48ALA00.02714.540-0.001-0.0010.0000.0000.0000.000
49A49ILE0-0.00414.5770.0160.0160.0000.0000.0000.000
50A50ARG10.88415.400-0.096-0.0960.0000.0000.0000.000
51A51GLU-1-0.76413.2050.0980.0980.0000.0000.0000.000
52A52ILE00.06810.114-0.042-0.0420.0000.0000.0000.000
53A53SER00.03612.158-0.084-0.0840.0000.0000.0000.000
54A54LEU0-0.04314.517-0.040-0.0400.0000.0000.0000.000
55A55LEU00.0138.367-0.025-0.0250.0000.0000.0000.000
56A56LYS10.84710.9130.2870.2870.0000.0000.0000.000
57A57GLU-1-0.72612.088-0.179-0.1790.0000.0000.0000.000
58A58LEU0-0.03210.147-0.007-0.0070.0000.0000.0000.000
59A59ASN00.0439.084-0.075-0.0750.0000.0000.0000.000
60A60HIS00.06011.1130.0310.0310.0000.0000.0000.000
61A61PRO00.04411.777-0.083-0.0830.0000.0000.0000.000
62A62ASN0-0.00412.1390.0180.0180.0000.0000.0000.000
63A63ILE0-0.0508.1180.0130.0130.0000.0000.0000.000
64A64VAL0-0.0192.469-1.809-0.5200.940-0.530-1.6990.003
65A65LYS10.8815.8650.9480.9480.0000.0000.0000.000
66A66LEU0-0.0155.422-1.050-1.0500.0000.0000.0000.000
67A67LEU0-0.0246.8150.3250.3250.0000.0000.0000.000
68A68ASP-1-0.6568.468-0.017-0.0170.0000.0000.0000.000
69A69VAL00.0239.2120.0040.0040.0000.0000.0000.000
70A70ILE00.00111.824-0.034-0.0340.0000.0000.0000.000
71A71HIS00.04613.8700.0480.0480.0000.0000.0000.000
72A72THR00.05816.636-0.039-0.0390.0000.0000.0000.000
73A73GLU-1-0.67618.8730.3360.3360.0000.0000.0000.000
74A74ASN0-0.06619.8620.0110.0110.0000.0000.0000.000
75A75LYS10.79015.959-0.322-0.3220.0000.0000.0000.000
76A76LEU0-0.04011.983-0.053-0.0530.0000.0000.0000.000
77A77TYR0-0.01110.4260.1300.1300.0000.0000.0000.000
78A78LEU00.0216.576-0.103-0.1030.0000.0000.0000.000
79A79VAL0-0.0226.2530.2100.2100.0000.0000.0000.000
80A80PHE00.0332.191-3.365-1.3913.454-1.512-3.916-0.008
81A81GLU-1-0.6513.718-1.330-0.2520.001-0.432-0.646-0.001
82A82PHE0-0.0191.857-19.755-17.59312.834-6.557-8.440-0.025
83A83LEU0-0.0161.759-8.218-15.09814.736-3.404-4.4520.032
84A84HIS00.0342.411-10.947-7.8121.640-1.697-3.078-0.021
85A85GLN00.0323.670-3.359-1.7290.125-0.381-1.3740.001
86A86ASP-1-0.6963.209-9.990-7.8310.071-0.762-1.468-0.005
87A87LEU00.0725.4691.1171.1170.0000.0000.0000.000
88A88LYS10.7875.8780.1730.1730.0000.0000.0000.000
89A89LYS10.8395.2690.5140.5140.0000.0000.0000.000
90A90PHE00.0057.2010.2450.2450.0000.0000.0000.000
91A91MET00.02910.1710.2850.2850.0000.0000.0000.000
92A92ASP-1-0.6979.2641.0521.0520.0000.0000.0000.000
93A93ALA00.00510.8560.1500.1500.0000.0000.0000.000
94A94SER00.02812.538-0.007-0.0070.0000.0000.0000.000
95A95ALA0-0.00614.606-0.001-0.0010.0000.0000.0000.000
96A96LEU0-0.01616.4420.0350.0350.0000.0000.0000.000
97A97THR00.01918.7880.0170.0170.0000.0000.0000.000
98A98GLY00.05719.483-0.002-0.0020.0000.0000.0000.000
99A99ILE00.01217.017-0.040-0.0400.0000.0000.0000.000
100A100PRO00.11120.3890.0450.0450.0000.0000.0000.000
101A101LEU0-0.02622.371-0.045-0.0450.0000.0000.0000.000
102A102PRO00.01523.469-0.030-0.0300.0000.0000.0000.000
103A103LEU00.03417.345-0.026-0.0260.0000.0000.0000.000
104A104ILE0-0.01719.135-0.068-0.0680.0000.0000.0000.000
105A105LYS10.85420.0470.2730.2730.0000.0000.0000.000
106A106SER0-0.01119.971-0.025-0.0250.0000.0000.0000.000
107A107TYR0-0.02513.254-0.014-0.0140.0000.0000.0000.000
108A108LEU0-0.01516.714-0.028-0.0280.0000.0000.0000.000
109A109PHE00.06418.8610.0250.0250.0000.0000.0000.000
110A110GLN0-0.02015.610-0.046-0.0460.0000.0000.0000.000
111A111LEU0-0.02713.4920.0090.0090.0000.0000.0000.000
112A112LEU0-0.01215.6630.0650.0650.0000.0000.0000.000
113A113GLN00.04117.6990.0680.0680.0000.0000.0000.000
114A114GLY00.10513.8020.0410.0410.0000.0000.0000.000
115A115LEU00.01213.5590.0700.0700.0000.0000.0000.000
116A116ALA00.04215.2340.0600.0600.0000.0000.0000.000
117A117PHE00.01614.6520.0450.0450.0000.0000.0000.000
118A118CYS00.01212.2890.0480.0480.0000.0000.0000.000
119A119HIS00.03014.8570.0240.0240.0000.0000.0000.000
120A120SER0-0.04318.0190.0240.0240.0000.0000.0000.000
121A121HIS00.08113.910-0.008-0.0080.0000.0000.0000.000
122A122ARG10.80117.7470.0900.0900.0000.0000.0000.000
123A123VAL0-0.01013.0840.0270.0270.0000.0000.0000.000
124A124LEU0-0.00914.711-0.047-0.0470.0000.0000.0000.000
125A125HIS00.0156.7270.0310.0310.0000.0000.0000.000
126A126ARG10.81811.1750.0420.0420.0000.0000.0000.000
127A127ASP-1-0.6667.947-0.111-0.1110.0000.0000.0000.000
128A128LEU00.0018.265-0.314-0.3140.0000.0000.0000.000
129A129LYS10.8716.1761.9701.9700.0000.0000.0000.000
130A130PRO00.0298.325-0.471-0.4710.0000.0000.0000.000
131A131GLN0-0.0134.808-0.384-0.3840.0000.0000.0000.000
132A132ASN0-0.0873.688-4.300-3.3040.040-0.268-0.7670.000
133A133LEU00.0255.0341.2671.4150.000-0.013-0.1350.000
134A134LEU0-0.0352.905-4.473-1.4562.115-0.797-4.3350.004
135A135ILE00.0066.6740.8350.8350.0000.0000.0000.000
136A136ASN00.0006.641-0.784-0.7840.0000.0000.0000.000
137A137THR00.0018.4840.0930.0930.0000.0000.0000.000
138A138GLU-1-0.66410.545-0.673-0.6730.0000.0000.0000.000
139A139GLY00.06213.280-0.118-0.1180.0000.0000.0000.000
140A140ALA00.00312.3490.0930.0930.0000.0000.0000.000
141A141ILE0-0.02310.831-0.170-0.1700.0000.0000.0000.000
142A142LYS10.7647.1501.2471.2470.0000.0000.0000.000
143A143LEU00.0248.717-0.260-0.2600.0000.0000.0000.000
144A144ALA00.0343.263-1.3390.0410.329-0.376-1.3330.004
145A145ASP-1-0.6652.738-2.0040.7960.528-1.172-2.1560.004
146A146PHE00.0304.148-2.365-1.9310.021-0.147-0.3090.001
147A147GLY00.0476.8280.0810.0810.0000.0000.0000.000
148A148LEU00.0208.525-0.193-0.1930.0000.0000.0000.000
149A149ALA00.03911.422-0.055-0.0550.0000.0000.0000.000
150A150ARG10.84113.628-0.154-0.1540.0000.0000.0000.000
151A151ALA0-0.01613.892-0.028-0.0280.0000.0000.0000.000
152A152PHE00.01412.898-0.013-0.0130.0000.0000.0000.000
153A153GLY00.00215.047-0.016-0.0160.0000.0000.0000.000
154A154VAL0-0.02215.1490.0130.0130.0000.0000.0000.000
155A155PRO00.09317.102-0.026-0.0260.0000.0000.0000.000
156A156VAL00.01717.1130.0100.0100.0000.0000.0000.000
157A157ARG10.75816.802-0.245-0.2450.0000.0000.0000.000
158A158THR00.01612.9750.0280.0280.0000.0000.0000.000
159A159TYR00.04911.4430.0190.0190.0000.0000.0000.000
160A160THR0-0.02415.056-0.019-0.0190.0000.0000.0000.000
161A161HIS0-0.02317.5450.0410.0410.0000.0000.0000.000
162A162GLU-1-0.63715.0860.7240.7240.0000.0000.0000.000
163A163VAL00.03215.634-0.045-0.0450.0000.0000.0000.000
164A164VAL0-0.01610.7440.0250.0250.0000.0000.0000.000
165A165THR0-0.0169.942-0.066-0.0660.0000.0000.0000.000
166A166LEU00.01011.970-0.009-0.0090.0000.0000.0000.000
167A167TRP00.02212.546-0.046-0.0460.0000.0000.0000.000
168A168TYR0-0.00212.365-0.061-0.0610.0000.0000.0000.000
169A169ARG10.79414.0760.0520.0520.0000.0000.0000.000
170A170ALA00.05916.7060.0150.0150.0000.0000.0000.000
171A171PRO00.05019.7640.0230.0230.0000.0000.0000.000
172A172GLU-1-0.70922.179-0.063-0.0630.0000.0000.0000.000
173A173ILE0-0.04216.7350.0140.0140.0000.0000.0000.000
174A174LEU0-0.05419.3630.0200.0200.0000.0000.0000.000
175A175LEU0-0.03722.1630.0180.0180.0000.0000.0000.000
176A176GLY00.05824.0120.0020.0020.0000.0000.0000.000
177A177CYS0-0.02124.3230.0090.0090.0000.0000.0000.000
178A178LYS10.85423.052-0.067-0.0670.0000.0000.0000.000
179A179TYR0-0.02323.7200.0080.0080.0000.0000.0000.000
180A180TYR00.04917.602-0.014-0.0140.0000.0000.0000.000
181A181SER00.02122.1480.0090.0090.0000.0000.0000.000
182A182THR00.04018.8210.0030.0030.0000.0000.0000.000
183A183ALA0-0.00419.203-0.030-0.0300.0000.0000.0000.000
184A184VAL00.01816.645-0.019-0.0190.0000.0000.0000.000
185A185ASP-1-0.74014.312-0.159-0.1590.0000.0000.0000.000
186A186ILE0-0.07116.279-0.063-0.0630.0000.0000.0000.000
187A187TRP00.04718.123-0.011-0.0110.0000.0000.0000.000
188A188SER00.04213.695-0.001-0.0010.0000.0000.0000.000
189A189LEU0-0.01215.852-0.064-0.0640.0000.0000.0000.000
190A190GLY00.05217.101-0.033-0.0330.0000.0000.0000.000
191A191CYS0-0.05216.8960.0160.0160.0000.0000.0000.000
192A192ILE0-0.00812.619-0.013-0.0130.0000.0000.0000.000
193A193PHE00.01016.444-0.029-0.0290.0000.0000.0000.000
194A194ALA00.05419.594-0.004-0.0040.0000.0000.0000.000
195A195GLU-1-0.67713.485-0.548-0.5480.0000.0000.0000.000
196A196MET0-0.01015.659-0.025-0.0250.0000.0000.0000.000
197A197VAL00.00017.9050.0390.0390.0000.0000.0000.000
198A198THR0-0.03420.6170.0400.0400.0000.0000.0000.000
199A199ARG10.84617.6930.1900.1900.0000.0000.0000.000
200A200ARG10.83516.838-0.009-0.0090.0000.0000.0000.000
201A201ALA0-0.02215.131-0.028-0.0280.0000.0000.0000.000
202A202LEU00.02417.1870.0580.0580.0000.0000.0000.000
203A203PHE00.01519.8530.0430.0430.0000.0000.0000.000
204A204PRO00.05617.930-0.015-0.0150.0000.0000.0000.000
205A205GLY00.08319.1230.0580.0580.0000.0000.0000.000
206A206ASP-1-0.74419.3060.3820.3820.0000.0000.0000.000
207A207SER00.00320.9640.0290.0290.0000.0000.0000.000
208A208GLU-1-0.62820.4440.1450.1450.0000.0000.0000.000
209A209ILE00.00522.400-0.022-0.0220.0000.0000.0000.000
210A210ASP-1-0.70223.8010.1030.1030.0000.0000.0000.000
211A211GLN0-0.04219.6810.0110.0110.0000.0000.0000.000
212A212LEU00.04122.738-0.020-0.0200.0000.0000.0000.000
213A213PHE0-0.01425.003-0.008-0.0080.0000.0000.0000.000
214A214ARG10.81623.063-0.084-0.0840.0000.0000.0000.000
215A215ILE0-0.01621.648-0.013-0.0130.0000.0000.0000.000
216A216PHE00.03925.879-0.005-0.0050.0000.0000.0000.000
217A217ARG10.84027.354-0.043-0.0430.0000.0000.0000.000
218A218THR0-0.01327.8530.0030.0030.0000.0000.0000.000
219A219LEU0-0.01125.705-0.004-0.0040.0000.0000.0000.000
220A220GLY00.03930.153-0.002-0.0020.0000.0000.0000.000
221A221THR00.01831.384-0.004-0.0040.0000.0000.0000.000
222A222PRO0-0.01829.892-0.004-0.0040.0000.0000.0000.000
223A223ASP-1-0.62732.831-0.002-0.0020.0000.0000.0000.000
224A224GLU-1-0.61635.025-0.017-0.0170.0000.0000.0000.000
225A225VAL0-0.05336.900-0.005-0.0050.0000.0000.0000.000
226A226VAL0-0.01033.163-0.004-0.0040.0000.0000.0000.000
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