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: Q1YMY

Calculation Name: 4FKR-AB-MD335-md1_34ns

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: 2022-08-24

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 2715
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -19101196.882623
FMO2-HF: Nuclear repulsion 18798123.806669
FMO2-HF: Total energy -303073.075954
FMO2-MP2: Total energy -303901.291705


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.
-120.979263-100.08784773.845937-30.272493-64.464860-0.037595


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.
-145.619-121.216117.974-53.91-88.466-0.009
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 : -0.010 / 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].
1A1MET10.73814.4390.2210.2210.0000.0000.0000.000
2A2GLU-1-0.58117.247-0.291-0.2910.0000.0000.0000.000
3A3ASN00.06914.614-0.019-0.0190.0000.0000.0000.000
4A4PHE00.05110.431-0.044-0.0440.0000.0000.0000.000
5A5GLN00.03412.4060.0620.0620.0000.0000.0000.000
6A6LYS10.88411.0890.4190.4190.0000.0000.0000.000
7A7VAL00.0219.8450.0720.0720.0000.0000.0000.000
8A8GLU-1-0.6766.707-3.104-3.1040.0000.0000.0000.000
9A9LYS10.8537.3760.7330.7330.0000.0000.0000.000
10A10ILE00.0072.272-4.126-1.8124.480-1.298-5.4960.009
11A11GLY00.0954.267-2.156-1.5720.008-0.089-0.5030.000
12A12GLU-1-0.7626.2590.7170.7170.0000.0000.0000.000
13A13GLY00.0915.143-1.330-1.306-0.001-0.017-0.0050.000
14A14THR0-0.0176.098-0.022-0.0220.0000.0000.0000.000
15A15TYR0-0.0067.664-0.416-0.4160.0000.0000.0000.000
16A16GLY00.0818.727-0.131-0.1310.0000.0000.0000.000
17A17VAL0-0.0547.8430.0680.0680.0000.0000.0000.000
18A18VAL00.0293.090-1.3870.8260.801-0.479-2.5350.002
19A19TYR00.0026.462-1.118-1.1180.0000.0000.0000.000
20A20LYS10.8334.5552.7773.098-0.001-0.014-0.3050.000
21A21ALA0-0.0046.473-0.085-0.0850.0000.0000.0000.000
22A22ARG10.8418.7610.8990.8990.0000.0000.0000.000
23A23ASN00.01910.8710.1050.1050.0000.0000.0000.000
24A24LYS10.78912.4310.4330.4330.0000.0000.0000.000
25A25LEU0-0.02915.5750.0500.0500.0000.0000.0000.000
26A26THR0-0.00312.9440.0310.0310.0000.0000.0000.000
27A27GLY0-0.00615.3190.0070.0070.0000.0000.0000.000
28A28GLU-1-0.70110.276-0.723-0.7230.0000.0000.0000.000
29A29VAL0-0.0217.027-0.037-0.0370.0000.0000.0000.000
30A30VAL0-0.0075.5680.0480.0480.0000.0000.0000.000
31A31ALA0-0.0102.702-0.6110.7080.392-0.461-1.2510.002
32A32LEU0-0.0104.722-0.569-0.342-0.001-0.008-0.2180.000
33A33LYS10.7601.863-26.754-31.11716.211-4.557-7.2920.053
34A34LYS10.8496.954-0.511-0.5110.0000.0000.0000.000
35A35ILE00.0087.5120.3810.3810.0000.0000.0000.000
36A36ARG10.85511.278-0.589-0.5890.0000.0000.0000.000
37A37LEU00.02514.3620.0200.0200.0000.0000.0000.000
38A38ASP-1-0.72617.7510.3240.3240.0000.0000.0000.000
39A39THR00.11119.978-0.019-0.0190.0000.0000.0000.000
40A40GLU-1-0.69721.2640.2080.2080.0000.0000.0000.000
41A41THR0-0.00520.4270.0180.0180.0000.0000.0000.000
42A42GLU-1-0.60622.9590.0600.0600.0000.0000.0000.000
43A43GLY00.04019.462-0.015-0.0150.0000.0000.0000.000
44A44VAL00.00815.1690.0560.0560.0000.0000.0000.000
45A45PRO00.01315.664-0.053-0.0530.0000.0000.0000.000
46A46SER0-0.06917.7260.0140.0140.0000.0000.0000.000
47A47THR0-0.01617.6230.0150.0150.0000.0000.0000.000
48A48ALA00.06813.5030.0290.0290.0000.0000.0000.000
49A49ILE00.02014.1270.0370.0370.0000.0000.0000.000
50A50ARG10.92316.005-0.208-0.2080.0000.0000.0000.000
51A51GLU-1-0.75212.2000.4780.4780.0000.0000.0000.000
52A52ILE00.10010.366-0.007-0.0070.0000.0000.0000.000
53A53SER0-0.02212.260-0.099-0.0990.0000.0000.0000.000
54A54LEU00.01214.216-0.064-0.0640.0000.0000.0000.000
55A55LEU00.0048.427-0.049-0.0490.0000.0000.0000.000
56A56LYS10.88710.489-0.106-0.1060.0000.0000.0000.000
57A57GLU-1-0.67312.232-0.103-0.1030.0000.0000.0000.000
58A58LEU0-0.03811.051-0.030-0.0300.0000.0000.0000.000
59A59ASN00.02411.439-0.111-0.1110.0000.0000.0000.000
60A60HIS00.09812.7220.0390.0390.0000.0000.0000.000
61A61PRO0-0.00112.538-0.053-0.0530.0000.0000.0000.000
62A62ASN00.00611.993-0.040-0.0400.0000.0000.0000.000
63A63ILE00.0097.8980.1320.1320.0000.0000.0000.000
64A64VAL0-0.0082.433-1.845-0.9131.729-0.625-2.0360.005
65A65LYS10.8605.6551.0461.0460.0000.0000.0000.000
66A66LEU0-0.0165.482-0.824-0.8240.0000.0000.0000.000
67A67LEU00.0357.0850.2140.2140.0000.0000.0000.000
68A68ASP-1-0.6709.312-0.116-0.1160.0000.0000.0000.000
69A69VAL00.03810.0420.0550.0550.0000.0000.0000.000
70A70ILE0-0.04712.119-0.060-0.0600.0000.0000.0000.000
71A71HIS00.07714.3780.0750.0750.0000.0000.0000.000
72A72THR00.04817.1110.0090.0090.0000.0000.0000.000
73A73GLU-1-0.71619.644-0.013-0.0130.0000.0000.0000.000
74A74ASN00.01420.4620.0210.0210.0000.0000.0000.000
75A75LYS10.86417.081-0.033-0.0330.0000.0000.0000.000
76A76LEU0-0.00311.827-0.037-0.0370.0000.0000.0000.000
77A77TYR0-0.06110.5940.0660.0660.0000.0000.0000.000
78A78LEU0-0.0127.057-0.068-0.0680.0000.0000.0000.000
79A79VAL0-0.0166.6540.1170.1170.0000.0000.0000.000
80A80PHE00.0312.522-1.9290.1210.678-0.679-2.050-0.004
81A81GLU-1-0.6763.998-1.679-0.5810.000-0.521-0.578-0.002
82A82PHE00.0311.788-22.343-22.27317.062-8.580-8.551-0.038
83A83LEU0-0.0091.856-7.433-11.7379.558-1.375-3.8790.033
84A84HIS00.0331.862-9.391-10.84610.273-3.671-5.146-0.027
85A85GLN00.0232.361-5.864-1.1273.376-2.292-5.823-0.007
86A86ASP-1-0.6892.580-18.370-14.5380.989-1.142-3.679-0.017
87A87LEU00.0493.9432.3662.5690.0000.005-0.2080.000
88A88LYS10.8255.3860.1170.1170.0000.0000.0000.000
89A89LYS10.8622.633-8.449-6.6011.147-0.772-2.2230.009
90A90PHE00.0454.954-0.315-0.223-0.001-0.011-0.0810.000
91A91MET00.0207.6680.0140.0140.0000.0000.0000.000
92A92ASP-1-0.7227.4582.7212.7210.0000.0000.0000.000
93A93ALA00.0488.037-0.265-0.2650.0000.0000.0000.000
94A94SER0-0.0159.780-0.376-0.3760.0000.0000.0000.000
95A95ALA00.03012.727-0.170-0.1700.0000.0000.0000.000
96A96LEU0-0.05914.546-0.091-0.0910.0000.0000.0000.000
97A97THR0-0.02017.026-0.043-0.0430.0000.0000.0000.000
98A98GLY00.06416.364-0.060-0.0600.0000.0000.0000.000
99A99ILE0-0.00313.5990.0190.0190.0000.0000.0000.000
100A100PRO00.01917.559-0.016-0.0160.0000.0000.0000.000
101A101LEU00.03719.219-0.018-0.0180.0000.0000.0000.000
102A102PRO00.02120.924-0.018-0.0180.0000.0000.0000.000
103A103LEU00.00414.131-0.022-0.0220.0000.0000.0000.000
104A104ILE00.00316.239-0.049-0.0490.0000.0000.0000.000
105A105LYS10.82317.292-0.030-0.0300.0000.0000.0000.000
106A106SER00.00017.982-0.015-0.0150.0000.0000.0000.000
107A107TYR0-0.01811.192-0.078-0.0780.0000.0000.0000.000
108A108LEU00.01215.740-0.011-0.0110.0000.0000.0000.000
109A109PHE00.02517.9630.0240.0240.0000.0000.0000.000
110A110GLN00.00415.382-0.036-0.0360.0000.0000.0000.000
111A111LEU00.01612.1490.0350.0350.0000.0000.0000.000
112A112LEU0-0.01115.4420.0650.0650.0000.0000.0000.000
113A113GLN00.09618.3210.0220.0220.0000.0000.0000.000
114A114GLY00.04614.1930.0040.0040.0000.0000.0000.000
115A115LEU0-0.02313.5910.0640.0640.0000.0000.0000.000
116A116ALA00.02315.3920.0280.0280.0000.0000.0000.000
117A117PHE0-0.01415.1170.0160.0160.0000.0000.0000.000
118A118CYS00.00513.0210.0110.0110.0000.0000.0000.000
119A119HIS0-0.00515.185-0.028-0.0280.0000.0000.0000.000
120A120SER0-0.03517.724-0.004-0.0040.0000.0000.0000.000
121A121HIS0-0.00716.840-0.002-0.0020.0000.0000.0000.000
122A122ARG10.81418.211-0.128-0.1280.0000.0000.0000.000
123A123VAL00.04012.2700.0330.0330.0000.0000.0000.000
124A124LEU00.01713.997-0.046-0.0460.0000.0000.0000.000
125A125HIS00.0126.236-0.094-0.0940.0000.0000.0000.000
126A126ARG10.83510.926-0.301-0.3010.0000.0000.0000.000
127A127ASP-1-0.7308.2130.1040.1040.0000.0000.0000.000
128A128LEU00.0178.052-0.103-0.1030.0000.0000.0000.000
129A129LYS10.8446.3790.4790.4790.0000.0000.0000.000
130A130PRO00.0507.724-0.259-0.2590.0000.0000.0000.000
131A131GLN00.0194.9970.7360.7360.0000.0000.0000.000
132A132ASN0-0.0393.146-4.947-3.4970.114-0.521-1.043-0.001
133A133LEU00.0384.6131.3201.5330.000-0.010-0.2020.000
134A134LEU00.0242.694-5.365-2.3284.686-1.391-6.3320.005
135A135ILE0-0.0056.0061.1041.1040.0000.0000.0000.000
136A136ASN00.0297.509-0.135-0.1350.0000.0000.0000.000
137A137THR0-0.01110.0990.1320.1320.0000.0000.0000.000
138A138GLU-1-0.65812.401-0.247-0.2470.0000.0000.0000.000
139A139GLY00.06213.6350.0620.0620.0000.0000.0000.000
140A140ALA00.01912.4230.0350.0350.0000.0000.0000.000
141A141ILE0-0.06210.046-0.126-0.1260.0000.0000.0000.000
142A142LYS10.7817.3680.9440.9440.0000.0000.0000.000
143A143LEU00.0008.314-0.219-0.2190.0000.0000.0000.000
144A144ALA00.0552.802-1.933-0.3861.645-0.715-2.4770.008
145A145ASP-1-0.7142.7961.3243.7720.672-0.890-2.2310.007
146A146PHE00.0784.143-2.828-2.3730.028-0.161-0.3210.001
147A147GLY00.0417.4210.0970.0970.0000.0000.0000.000
148A148LEU00.0007.911-0.284-0.2840.0000.0000.0000.000
149A149ALA00.0279.987-0.202-0.2020.0000.0000.0000.000
150A150ARG10.84011.690-0.581-0.5810.0000.0000.0000.000
151A151ALA0-0.03113.724-0.110-0.1100.0000.0000.0000.000
152A152PHE00.01912.209-0.047-0.0470.0000.0000.0000.000
153A153GLY00.01014.059-0.089-0.0890.0000.0000.0000.000
154A154VAL00.03312.4340.1010.1010.0000.0000.0000.000
155A155PRO0-0.00112.256-0.058-0.0580.0000.0000.0000.000
156A156VAL00.04113.679-0.019-0.0190.0000.0000.0000.000
157A157ARG10.75513.957-0.135-0.1350.0000.0000.0000.000
158A158THR0-0.0169.5950.0990.0990.0000.0000.0000.000
159A159TYR0-0.01011.7680.0010.0010.0000.0000.0000.000
160A160THR00.01811.7800.0220.0220.0000.0000.0000.000
161A161HIS0-0.03614.263-0.023-0.0230.0000.0000.0000.000
162A162GLU-1-0.70313.052-0.126-0.1260.0000.0000.0000.000
163A163VAL00.03613.218-0.021-0.0210.0000.0000.0000.000
164A164VAL00.0329.728-0.081-0.0810.0000.0000.0000.000
165A165THR00.03610.7160.1580.1580.0000.0000.0000.000
166A166LEU0-0.00711.904-0.031-0.0310.0000.0000.0000.000
167A167TRP0-0.03913.8670.0070.0070.0000.0000.0000.000
168A168TYR0-0.00611.651-0.050-0.0500.0000.0000.0000.000
169A169ARG10.88611.091-0.158-0.1580.0000.0000.0000.000
170A170ALA00.02315.555-0.011-0.0110.0000.0000.0000.000
171A171PRO00.04918.7450.0070.0070.0000.0000.0000.000
172A172GLU-1-0.70820.5330.1580.1580.0000.0000.0000.000
173A173ILE0-0.01015.387-0.001-0.0010.0000.0000.0000.000
174A174LEU0-0.00118.0410.0010.0010.0000.0000.0000.000
175A175LEU0-0.02920.601-0.004-0.0040.0000.0000.0000.000
176A176GLY00.10522.111-0.007-0.0070.0000.0000.0000.000
177A177CYS0-0.05722.3880.0110.0110.0000.0000.0000.000
178A178LYS10.86120.686-0.180-0.1800.0000.0000.0000.000
179A179TYR00.01322.3500.0200.0200.0000.0000.0000.000
180A180TYR0-0.02917.572-0.004-0.0040.0000.0000.0000.000
181A181SER00.02121.344-0.001-0.0010.0000.0000.0000.000
182A182THR00.08818.4270.0140.0140.0000.0000.0000.000
183A183ALA0-0.00718.1990.0080.0080.0000.0000.0000.000
184A184VAL0-0.00715.435-0.019-0.0190.0000.0000.0000.000
185A185ASP-1-0.71413.4720.4410.4410.0000.0000.0000.000
186A186ILE0-0.02615.374-0.044-0.0440.0000.0000.0000.000
187A187TRP00.05417.702-0.017-0.0170.0000.0000.0000.000
188A188SER00.01512.9000.0040.0040.0000.0000.0000.000
189A189LEU00.00814.906-0.058-0.0580.0000.0000.0000.000
190A190GLY00.04415.845-0.023-0.0230.0000.0000.0000.000
191A191CYS0-0.10416.0090.0080.0080.0000.0000.0000.000
192A192ILE0-0.02211.155-0.005-0.0050.0000.0000.0000.000
193A193PHE0-0.02215.4600.0020.0020.0000.0000.0000.000
194A194ALA00.07618.0950.0200.0200.0000.0000.0000.000
195A195GLU-1-0.71612.3840.0950.0950.0000.0000.0000.000
196A196MET00.01113.3170.0440.0440.0000.0000.0000.000
197A197VAL0-0.00815.6990.0540.0540.0000.0000.0000.000
198A198THR0-0.02218.6180.0190.0190.0000.0000.0000.000
199A199ARG10.87715.973-0.356-0.3560.0000.0000.0000.000
200A200ARG10.83716.613-0.138-0.1380.0000.0000.0000.000
201A201ALA00.03715.434-0.053-0.0530.0000.0000.0000.000
202A202LEU0-0.02117.0930.0190.0190.0000.0000.0000.000
203A203PHE00.00219.1560.0100.0100.0000.0000.0000.000
204A204PRO00.07218.119-0.021-0.0210.0000.0000.0000.000
205A205GLY00.08018.6210.0170.0170.0000.0000.0000.000
206A206ASP-1-0.74118.3180.1440.1440.0000.0000.0000.000
207A207SER00.07618.915-0.010-0.0100.0000.0000.0000.000
208A208GLU-1-0.63319.2350.1640.1640.0000.0000.0000.000
209A209ILE00.01721.1590.0000.0000.0000.0000.0000.000
210A210ASP-1-0.70122.6680.1510.1510.0000.0000.0000.000
211A211GLN0-0.03318.1560.0060.0060.0000.0000.0000.000
212A212LEU00.04821.407-0.001-0.0010.0000.0000.0000.000
213A213PHE00.00823.886-0.002-0.0020.0000.0000.0000.000
214A214ARG10.81822.224-0.170-0.1700.0000.0000.0000.000
215A215ILE0-0.01420.3090.0010.0010.0000.0000.0000.000
216A216PHE00.02224.516-0.002-0.0020.0000.0000.0000.000
217A217ARG10.79627.824-0.148-0.1480.0000.0000.0000.000
218A218THR0-0.00724.9730.0090.0090.0000.0000.0000.000
219A219LEU00.00524.941-0.003-0.0030.0000.0000.0000.000
220A220GLY00.04328.593-0.004-0.0040.0000.0000.0000.000
221A221THR0-0.00729.9940.0030.0030.0000.0000.0000.000
222A222PRO0-0.02128.950-0.004-0.0040.0000.0000.0000.000
223A223ASP-1-0.66931.7190.0750.0750.0000.0000.0000.000
224A224GLU-1-0.61734.1500.0690.0690.0000.0000.0000.000
225A225VAL0-0.01435.943-0.002-0.0020.0000.0000.0000.000
226A226VAL0-0.05431.288-0.002-0.0020.0000.0000.0000.000
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