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: 8256Y

Calculation Name: 4FKR-AB-MD335-md5_18ns

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 2666
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -18785046.984857
FMO2-HF: Nuclear repulsion 18485698.644597
FMO2-HF: Total energy -299348.34026
FMO2-MP2: Total energy -300167.225304


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.
-125.389705-88.90116767.350135-29.641021-74.1976520.007961


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.
-151.842-121.828115.871-53.431-92.4760.00099999999999999
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 : -0.002 / 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].
1A1MET10.72613.453-0.070-0.0700.0000.0000.0000.000
2A2GLU-1-0.60517.766-0.007-0.0070.0000.0000.0000.000
3A3ASN00.06114.184-0.010-0.0100.0000.0000.0000.000
4A4PHE00.04110.760-0.092-0.0920.0000.0000.0000.000
5A5GLN00.05612.2700.0850.0850.0000.0000.0000.000
6A6LYS10.89111.108-0.514-0.5140.0000.0000.0000.000
7A7VAL00.0028.9790.0740.0740.0000.0000.0000.000
8A8GLU-1-0.7584.975-3.225-3.069-0.001-0.002-0.1540.000
9A9LYS10.8806.080-3.034-3.0340.0000.0000.0000.000
10A10ILE0-0.0112.642-6.695-1.5698.493-2.521-11.0970.018
11A11GLY00.0322.599-6.389-3.5491.272-1.237-2.875-0.012
12A12GLU-1-0.6774.8932.3612.526-0.001-0.019-0.1450.000
13A13GLY00.0315.307-1.223-1.2230.0000.0000.0000.000
14A14THR0-0.0076.2080.4270.4270.0000.0000.0000.000
15A15TYR00.0236.808-0.036-0.0360.0000.0000.0000.000
16A16GLY00.0367.2570.1650.1650.0000.0000.0000.000
17A17VAL0-0.0386.386-0.403-0.4030.0000.0000.0000.000
18A18VAL00.0092.735-2.708-0.3532.306-0.882-3.7790.005
19A19TYR00.0226.030-0.447-0.208-0.001-0.006-0.2320.000
20A20LYS10.8504.1324.2184.5670.000-0.021-0.3270.000
21A21ALA00.0256.7470.2650.2650.0000.0000.0000.000
22A22ARG10.8069.3690.7200.7200.0000.0000.0000.000
23A23ASN00.02210.8930.2190.2190.0000.0000.0000.000
24A24LYS10.86512.2740.2270.2270.0000.0000.0000.000
25A25LEU0-0.03515.4030.0320.0320.0000.0000.0000.000
26A26THR00.05914.1420.0070.0070.0000.0000.0000.000
27A27GLY00.04815.0450.0360.0360.0000.0000.0000.000
28A28GLU-1-0.6779.508-1.450-1.4500.0000.0000.0000.000
29A29VAL00.0576.6610.0840.0840.0000.0000.0000.000
30A30VAL0-0.0105.6990.0020.0020.0000.0000.0000.000
31A31ALA0-0.0192.754-1.4230.3390.839-0.677-1.9240.005
32A32LEU0-0.0234.765-0.786-0.477-0.001-0.018-0.2910.000
33A33LYS10.8062.029-21.770-21.7597.546-3.075-4.4830.039
34A34LYS10.8656.445-1.169-1.1690.0000.0000.0000.000
35A35ILE0-0.0128.3500.1850.1850.0000.0000.0000.000
36A36ARG10.80310.150-0.917-0.9170.0000.0000.0000.000
37A37LEU00.03411.266-0.006-0.0060.0000.0000.0000.000
38A38ASP-1-0.69013.8930.3580.3580.0000.0000.0000.000
39A39THR00.06616.2300.0280.0280.0000.0000.0000.000
40A40GLU-1-0.70217.7460.5860.5860.0000.0000.0000.000
41A41THR00.00714.9220.0480.0480.0000.0000.0000.000
42A42GLU-1-0.63117.6060.3760.3760.0000.0000.0000.000
43A43GLY00.05119.190-0.040-0.0400.0000.0000.0000.000
44A44VAL00.01315.0380.0140.0140.0000.0000.0000.000
45A45PRO00.04117.162-0.036-0.0360.0000.0000.0000.000
46A46SER00.04218.0660.0250.0250.0000.0000.0000.000
47A47THR0-0.01218.302-0.006-0.0060.0000.0000.0000.000
48A48ALA00.02813.793-0.006-0.0060.0000.0000.0000.000
49A49ILE00.09514.0530.0090.0090.0000.0000.0000.000
50A50ARG10.70115.630-0.163-0.1630.0000.0000.0000.000
51A51GLU-1-0.66413.1420.0900.0900.0000.0000.0000.000
52A52ILE00.0059.124-0.042-0.0420.0000.0000.0000.000
53A53SER00.01312.045-0.108-0.1080.0000.0000.0000.000
54A54LEU00.03014.069-0.064-0.0640.0000.0000.0000.000
55A55LEU0-0.0016.519-0.007-0.0070.0000.0000.0000.000
56A56LYS10.91710.5770.1800.1800.0000.0000.0000.000
57A57GLU-1-0.65811.888-0.350-0.3500.0000.0000.0000.000
58A58LEU0-0.02210.2790.0080.0080.0000.0000.0000.000
59A59ASN00.0309.132-0.033-0.0330.0000.0000.0000.000
60A60HIS00.09610.7160.0540.0540.0000.0000.0000.000
61A61PRO00.04510.987-0.133-0.1330.0000.0000.0000.000
62A62ASN00.01011.182-0.056-0.0560.0000.0000.0000.000
63A63ILE0-0.0627.8760.1020.1020.0000.0000.0000.000
64A64VAL00.0062.658-2.519-0.6711.815-0.771-2.8930.006
65A65LYS10.8895.2321.3491.497-0.001-0.003-0.1450.000
66A66LEU0-0.0355.514-0.920-0.9200.0000.0000.0000.000
67A67LEU00.0296.9160.2640.2640.0000.0000.0000.000
68A68ASP-1-0.6908.637-0.096-0.0960.0000.0000.0000.000
69A69VAL00.0199.6330.0530.0530.0000.0000.0000.000
70A70ILE0-0.04511.982-0.022-0.0220.0000.0000.0000.000
71A71HIS00.06913.9330.0670.0670.0000.0000.0000.000
72A72THR00.00016.679-0.060-0.0600.0000.0000.0000.000
73A73GLU-1-0.66118.9170.2810.2810.0000.0000.0000.000
74A74ASN0-0.03119.8700.0040.0040.0000.0000.0000.000
75A75LYS10.76616.035-0.309-0.3090.0000.0000.0000.000
76A76LEU0-0.00611.528-0.067-0.0670.0000.0000.0000.000
77A77TYR0-0.0329.8700.1560.1560.0000.0000.0000.000
78A78LEU0-0.0175.704-0.228-0.2280.0000.0000.0000.000
79A79VAL00.0076.3830.2140.2140.0000.0000.0000.000
80A80PHE00.0352.213-4.245-1.8024.244-1.680-5.008-0.015
81A81GLU-1-0.6843.702-2.095-1.2790.001-0.346-0.472-0.001
82A82PHE0-0.0141.958-18.471-14.1057.883-5.109-7.141-0.033
83A83LEU0-0.0221.829-8.273-11.64010.728-3.274-4.0870.029
84A84HIS00.0621.994-13.737-13.0437.759-3.073-5.380-0.037
85A85GLN0-0.0253.101-5.473-1.5322.517-1.598-4.861-0.001
86A86ASP-1-0.7092.503-15.421-12.1792.894-1.406-4.730-0.022
87A87LEU00.0423.9861.4291.7540.006-0.036-0.2950.000
88A88LYS10.8446.1490.2690.2690.0000.0000.0000.000
89A89LYS10.8252.779-9.262-7.2020.575-0.753-1.8830.007
90A90PHE00.0305.2200.5290.602-0.001-0.002-0.0700.000
91A91MET00.0217.7470.3250.3250.0000.0000.0000.000
92A92ASP-1-0.7377.4642.7072.7070.0000.0000.0000.000
93A93ALA00.0338.370-0.063-0.0630.0000.0000.0000.000
94A94SER0-0.00310.173-0.271-0.2710.0000.0000.0000.000
95A95ALA0-0.00512.952-0.085-0.0850.0000.0000.0000.000
96A96LEU00.04214.723-0.046-0.0460.0000.0000.0000.000
97A97THR00.03715.918-0.013-0.0130.0000.0000.0000.000
98A98GLY0-0.00817.121-0.059-0.0590.0000.0000.0000.000
99A99ILE00.01913.019-0.044-0.0440.0000.0000.0000.000
100A100PRO00.03317.0080.0250.0250.0000.0000.0000.000
101A101LEU00.02119.500-0.057-0.0570.0000.0000.0000.000
102A102PRO00.01821.395-0.039-0.0390.0000.0000.0000.000
103A103LEU0-0.04515.151-0.038-0.0380.0000.0000.0000.000
104A104ILE00.00816.603-0.102-0.1020.0000.0000.0000.000
105A105LYS10.77918.0570.2850.2850.0000.0000.0000.000
106A106SER0-0.01118.682-0.024-0.0240.0000.0000.0000.000
107A107TYR00.02911.658-0.153-0.1530.0000.0000.0000.000
108A108LEU0-0.00615.925-0.025-0.0250.0000.0000.0000.000
109A109PHE0-0.01017.8810.0420.0420.0000.0000.0000.000
110A110GLN00.02214.726-0.087-0.0870.0000.0000.0000.000
111A111LEU0-0.02713.2700.0080.0080.0000.0000.0000.000
112A112LEU00.00215.2170.0720.0720.0000.0000.0000.000
113A113GLN00.02117.1170.0580.0580.0000.0000.0000.000
114A114GLY00.05913.1580.0350.0350.0000.0000.0000.000
115A115LEU0-0.03913.8550.0870.0870.0000.0000.0000.000
116A116ALA00.02515.0500.0700.0700.0000.0000.0000.000
117A117PHE00.02014.2930.0440.0440.0000.0000.0000.000
118A118CYS0-0.02111.5810.0290.0290.0000.0000.0000.000
119A119HIS00.00915.0390.0160.0160.0000.0000.0000.000
120A120SER0-0.00418.3390.0330.0330.0000.0000.0000.000
121A121HIS0-0.01616.2780.0350.0350.0000.0000.0000.000
122A122ARG10.81718.7310.1200.1200.0000.0000.0000.000
123A123VAL00.00012.9720.0320.0320.0000.0000.0000.000
124A124LEU00.00715.617-0.045-0.0450.0000.0000.0000.000
125A125HIS00.0027.325-0.102-0.1020.0000.0000.0000.000
126A126ARG10.82512.544-0.066-0.0660.0000.0000.0000.000
127A127ASP-1-0.6828.748-0.039-0.0390.0000.0000.0000.000
128A128LEU0-0.0239.080-0.105-0.1050.0000.0000.0000.000
129A129LYS10.8706.9930.7030.7030.0000.0000.0000.000
130A130PRO00.0488.479-0.332-0.3320.0000.0000.0000.000
131A131GLN00.0235.297-0.272-0.2720.0000.0000.0000.000
132A132ASN0-0.0114.170-3.212-2.5360.015-0.159-0.5320.000
133A133LEU0-0.0065.2670.9451.093-0.001-0.011-0.1370.000
134A134LEU00.0072.762-5.932-3.6067.654-1.718-8.2620.007
135A135ILE0-0.0045.7581.1091.1090.0000.0000.0000.000
136A136ASN00.0295.731-1.543-1.5430.0000.0000.0000.000
137A137THR00.0217.6840.4500.4500.0000.0000.0000.000
138A138GLU-1-0.69310.503-1.070-1.0700.0000.0000.0000.000
139A139GLY00.01311.8580.2170.2170.0000.0000.0000.000
140A140ALA00.00110.5590.1720.1720.0000.0000.0000.000
141A141ILE00.0239.609-0.306-0.3060.0000.0000.0000.000
142A142LYS10.7226.6952.0422.0420.0000.0000.0000.000
143A143LEU0-0.0018.365-0.193-0.1930.0000.0000.0000.000
144A144ALA00.0533.197-1.465-0.0180.363-0.463-1.3460.004
145A145ASP-1-0.7722.9911.9723.8340.447-0.779-1.530-0.005
146A146PHE00.0925.368-1.030-0.903-0.001-0.004-0.1230.000
147A147GLY00.0207.5470.2070.2070.0000.0000.0000.000
148A148LEU0-0.0275.959-0.121-0.1210.0000.0000.0000.000
149A149ALA00.01010.060-0.123-0.1230.0000.0000.0000.000
150A150ARG10.83213.158-0.157-0.1570.0000.0000.0000.000
151A151ALA0-0.02912.595-0.070-0.0700.0000.0000.0000.000
152A152PHE00.02910.580-0.011-0.0110.0000.0000.0000.000
153A153GLY00.06114.2460.0000.0000.0000.0000.0000.000
154A154VAL0-0.06312.4870.0510.0510.0000.0000.0000.000
155A155PRO00.03012.555-0.025-0.0250.0000.0000.0000.000
156A156VAL00.01015.509-0.034-0.0340.0000.0000.0000.000
157A157ARG10.79217.582-0.389-0.3890.0000.0000.0000.000
158A158THR00.03212.6430.0340.0340.0000.0000.0000.000
159A159TYR00.0298.4980.0370.0370.0000.0000.0000.000
160A160THR00.00212.4250.0210.0210.0000.0000.0000.000
161A161HIS00.04015.191-0.006-0.0060.0000.0000.0000.000
162A162GLU-1-0.69313.3790.6080.6080.0000.0000.0000.000
163A163VAL00.08316.347-0.020-0.0200.0000.0000.0000.000
164A164VAL00.05512.8980.0180.0180.0000.0000.0000.000
165A165THR0-0.02010.797-0.066-0.0660.0000.0000.0000.000
166A166LEU00.01013.169-0.003-0.0030.0000.0000.0000.000
167A167TRP00.00415.559-0.026-0.0260.0000.0000.0000.000
168A168TYR0-0.01012.372-0.065-0.0650.0000.0000.0000.000
169A169ARG10.81915.729-0.117-0.1170.0000.0000.0000.000
170A170ALA00.05517.2770.0100.0100.0000.0000.0000.000
171A171PRO00.02820.0970.0240.0240.0000.0000.0000.000
172A172GLU-1-0.75222.011-0.022-0.0220.0000.0000.0000.000
173A173ILE0-0.00417.8260.0100.0100.0000.0000.0000.000
174A174LEU0-0.03320.5950.0180.0180.0000.0000.0000.000
175A175LEU0-0.04123.4000.0110.0110.0000.0000.0000.000
176A176GLY00.07724.721-0.001-0.0010.0000.0000.0000.000
177A177CYS0-0.06324.2160.0040.0040.0000.0000.0000.000
178A178LYS10.89222.908-0.078-0.0780.0000.0000.0000.000
179A179TYR00.04322.8270.0060.0060.0000.0000.0000.000
180A180TYR00.03818.556-0.017-0.0170.0000.0000.0000.000
181A181SER00.00622.4210.0100.0100.0000.0000.0000.000
182A182THR00.03218.725-0.004-0.0040.0000.0000.0000.000
183A183ALA0-0.03419.101-0.019-0.0190.0000.0000.0000.000
184A184VAL00.06316.500-0.016-0.0160.0000.0000.0000.000
185A185ASP-1-0.71914.200-0.075-0.0750.0000.0000.0000.000
186A186ILE0-0.05416.287-0.054-0.0540.0000.0000.0000.000
187A187TRP00.07918.698-0.024-0.0240.0000.0000.0000.000
188A188SER00.00514.4180.0010.0010.0000.0000.0000.000
189A189LEU00.00015.068-0.064-0.0640.0000.0000.0000.000
190A190GLY00.01816.664-0.026-0.0260.0000.0000.0000.000
191A191CYS0-0.02717.3050.0040.0040.0000.0000.0000.000
192A192ILE00.01612.4690.0140.0140.0000.0000.0000.000
193A193PHE0-0.01316.458-0.009-0.0090.0000.0000.0000.000
194A194ALA00.05418.8480.0160.0160.0000.0000.0000.000
195A195GLU-1-0.68213.312-0.276-0.2760.0000.0000.0000.000
196A196MET0-0.03913.971-0.025-0.0250.0000.0000.0000.000
197A197VAL00.02716.2420.0410.0410.0000.0000.0000.000
198A198THR0-0.01219.8030.0530.0530.0000.0000.0000.000
199A199ARG10.83016.299-0.023-0.0230.0000.0000.0000.000
200A200ARG10.80816.6400.0030.0030.0000.0000.0000.000
201A201ALA00.02217.027-0.066-0.0660.0000.0000.0000.000
202A202LEU0-0.02718.2360.0250.0250.0000.0000.0000.000
203A203PHE00.01020.8190.0210.0210.0000.0000.0000.000
204A204PRO00.05220.1100.0000.0000.0000.0000.0000.000
205A205GLY00.07520.6180.0220.0220.0000.0000.0000.000
206A206ASP-1-0.70920.5330.3140.3140.0000.0000.0000.000
207A207SER00.05922.0460.0170.0170.0000.0000.0000.000
208A208GLU-1-0.68121.2940.1760.1760.0000.0000.0000.000
209A209ILE0-0.04623.049-0.019-0.0190.0000.0000.0000.000
210A210ASP-1-0.71224.8010.1680.1680.0000.0000.0000.000
211A211GLN00.05920.1060.0090.0090.0000.0000.0000.000
212A212LEU0-0.02223.221-0.016-0.0160.0000.0000.0000.000
213A213PHE00.03225.642-0.014-0.0140.0000.0000.0000.000
214A214ARG10.80923.703-0.169-0.1690.0000.0000.0000.000
215A215ILE00.00122.706-0.010-0.0100.0000.0000.0000.000
216A216PHE0-0.02426.259-0.005-0.0050.0000.0000.0000.000
217A217ARG10.84228.882-0.125-0.1250.0000.0000.0000.000
218A218THR0-0.02727.687-0.001-0.0010.0000.0000.0000.000
219A219LEU00.00626.147-0.011-0.0110.0000.0000.0000.000
220A220GLY00.05630.494-0.008-0.0080.0000.0000.0000.000
221A221THR0-0.00931.997-0.005-0.0050.0000.0000.0000.000
222A222PRO00.00830.156-0.004-0.0040.0000.0000.0000.000
223A223ASP-1-0.64733.3910.0190.0190.0000.0000.0000.000
224A224GLU-1-0.63235.629-0.005-0.0050.0000.0000.0000.000
225A225VAL0-0.03837.469-0.006-0.0060.0000.0000.0000.000
226A226VAL0-0.00733.050-0.003-0.0030.0000.0000.0000.000
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