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: 4398N

Calculation Name: 4FKR-AB-MD335-md5_30ns

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 2700
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -19015301.19434
FMO2-HF: Nuclear repulsion 18713367.789019
FMO2-HF: Total energy -301933.405321
FMO2-MP2: Total energy -302758.644255


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.
-145.911426-125.93523389.664153-34.007655-75.632691-0.032247


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.
-157.325-135.798127.419-55.585-93.353-0.027
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 : -0.027 / 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].
1A1MET10.71612.671-0.114-0.1140.0000.0000.0000.000
2A2GLU-1-0.62117.7570.0470.0470.0000.0000.0000.000
3A3ASN00.05715.068-0.003-0.0030.0000.0000.0000.000
4A4PHE00.02411.036-0.065-0.0650.0000.0000.0000.000
5A5GLN00.07012.5080.1220.1220.0000.0000.0000.000
6A6LYS10.88210.441-0.605-0.6050.0000.0000.0000.000
7A7VAL00.0017.4630.0080.0080.0000.0000.0000.000
8A8GLU-1-0.6883.190-8.060-6.8970.056-0.430-0.789-0.004
9A9LYS10.8655.467-1.580-1.5800.0000.0000.0000.000
10A10ILE0-0.0342.298-6.0880.6278.092-3.207-11.5990.026
11A11GLY00.0222.562-12.894-9.7811.928-1.548-3.492-0.018
12A12GLU-1-0.6714.7242.4922.8090.0000.028-0.3460.000
13A13GLY00.0554.752-1.559-1.550-0.001-0.0130.0050.000
14A14THR00.0205.6840.5380.5380.0000.0000.0000.000
15A15TYR0-0.0517.575-0.041-0.0410.0000.0000.0000.000
16A16GLY00.0477.7380.1610.1610.0000.0000.0000.000
17A17VAL0-0.0436.927-0.404-0.4040.0000.0000.0000.000
18A18VAL00.0213.132-2.865-0.0301.015-0.681-3.1680.004
19A19TYR00.0776.271-0.524-0.5240.0000.0000.0000.000
20A20LYS10.8244.0614.6375.1300.000-0.031-0.4610.000
21A21ALA00.0266.448-0.084-0.0840.0000.0000.0000.000
22A22ARG10.8129.1620.4940.4940.0000.0000.0000.000
23A23ASN00.01411.6360.1480.1480.0000.0000.0000.000
24A24LYS10.82413.0590.0560.0560.0000.0000.0000.000
25A25LEU00.02916.6490.0020.0020.0000.0000.0000.000
26A26THR00.01014.0000.0100.0100.0000.0000.0000.000
27A27GLY00.09115.871-0.031-0.0310.0000.0000.0000.000
28A28GLU-1-0.70411.223-0.700-0.7000.0000.0000.0000.000
29A29VAL0-0.0426.8850.0670.0670.0000.0000.0000.000
30A30VAL00.0086.191-0.127-0.1270.0000.0000.0000.000
31A31ALA0-0.0272.901-1.0070.7160.501-0.630-1.5940.004
32A32LEU0-0.0224.834-1.134-0.931-0.001-0.011-0.1910.000
33A33LYS10.8331.902-22.741-26.71712.966-3.804-5.1860.041
34A34LYS10.7856.596-0.884-0.8840.0000.0000.0000.000
35A35ILE0-0.0138.6920.1430.1430.0000.0000.0000.000
36A36ARG10.84910.960-0.620-0.6200.0000.0000.0000.000
37A37LEU00.01412.1810.0060.0060.0000.0000.0000.000
38A38ASP-1-0.72814.8320.2100.2100.0000.0000.0000.000
39A39THR00.05616.6010.0340.0340.0000.0000.0000.000
40A40GLU-1-0.72018.3040.2970.2970.0000.0000.0000.000
41A41THR0-0.02615.8930.0330.0330.0000.0000.0000.000
42A42GLU-1-0.67218.5980.2470.2470.0000.0000.0000.000
43A43GLY00.07420.341-0.030-0.0300.0000.0000.0000.000
44A44VAL0-0.03715.5500.0280.0280.0000.0000.0000.000
45A45PRO00.02518.321-0.028-0.0280.0000.0000.0000.000
46A46SER00.01118.9390.0160.0160.0000.0000.0000.000
47A47THR0-0.05419.4240.0000.0000.0000.0000.0000.000
48A48ALA00.01314.9620.0020.0020.0000.0000.0000.000
49A49ILE00.07214.5530.0290.0290.0000.0000.0000.000
50A50ARG10.78915.716-0.106-0.1060.0000.0000.0000.000
51A51GLU-1-0.71014.0780.1310.1310.0000.0000.0000.000
52A52ILE00.04510.3730.0090.0090.0000.0000.0000.000
53A53SER00.01812.331-0.087-0.0870.0000.0000.0000.000
54A54LEU00.02414.923-0.051-0.0510.0000.0000.0000.000
55A55LEU00.0317.288-0.014-0.0140.0000.0000.0000.000
56A56LYS10.88210.8820.4360.4360.0000.0000.0000.000
57A57GLU-1-0.68612.004-0.321-0.3210.0000.0000.0000.000
58A58LEU0-0.0548.7140.0060.0060.0000.0000.0000.000
59A59ASN00.0549.332-0.027-0.0270.0000.0000.0000.000
60A60HIS00.08010.6640.0660.0660.0000.0000.0000.000
61A61PRO00.04210.967-0.134-0.1340.0000.0000.0000.000
62A62ASN0-0.00411.569-0.041-0.0410.0000.0000.0000.000
63A63ILE0-0.0317.2090.0990.0990.0000.0000.0000.000
64A64VAL00.0562.473-2.477-0.7712.226-0.870-3.0610.007
65A65LYS10.8425.4741.2311.2310.0000.0000.0000.000
66A66LEU0-0.0215.831-0.763-0.7630.0000.0000.0000.000
67A67LEU0-0.0396.9590.3430.3430.0000.0000.0000.000
68A68ASP-1-0.6568.736-0.030-0.0300.0000.0000.0000.000
69A69VAL00.0239.5090.0220.0220.0000.0000.0000.000
70A70ILE0-0.02411.580-0.010-0.0100.0000.0000.0000.000
71A71HIS00.02713.9930.0990.0990.0000.0000.0000.000
72A72THR0-0.02216.685-0.021-0.0210.0000.0000.0000.000
73A73GLU-1-0.71718.8690.1910.1910.0000.0000.0000.000
74A74ASN00.01720.7130.0320.0320.0000.0000.0000.000
75A75LYS10.83915.658-0.257-0.2570.0000.0000.0000.000
76A76LEU0-0.05611.977-0.046-0.0460.0000.0000.0000.000
77A77TYR00.04010.0090.1140.1140.0000.0000.0000.000
78A78LEU00.0076.228-0.131-0.1310.0000.0000.0000.000
79A79VAL0-0.0036.6230.1890.1890.0000.0000.0000.000
80A80PHE00.0192.572-3.203-0.6890.913-0.782-2.646-0.005
81A81GLU-1-0.6714.136-2.214-1.0760.000-0.563-0.575-0.002
82A82PHE00.0181.755-20.756-22.04617.797-7.747-8.760-0.037
83A83LEU00.0131.762-6.917-14.78016.213-3.117-5.2330.028
84A84HIS00.0382.094-14.239-12.3705.647-2.725-4.791-0.035
85A85GLN00.0422.986-4.588-0.2282.750-1.928-5.1820.001
86A86ASP-1-0.6942.409-14.360-12.0221.989-0.550-3.776-0.015
87A87LEU00.0074.2951.4741.6950.001-0.023-0.2000.000
88A88LYS10.8516.7411.4311.4310.0000.0000.0000.000
89A89LYS10.8351.863-21.475-26.03510.706-2.476-3.6700.028
90A90PHE00.0186.3250.6710.6710.0000.0000.0000.000
91A91MET00.0038.8400.2000.2000.0000.0000.0000.000
92A92ASP-1-0.6479.5331.0491.0490.0000.0000.0000.000
93A93ALA00.0339.4490.1270.1270.0000.0000.0000.000
94A94SER00.03111.296-0.077-0.0770.0000.0000.0000.000
95A95ALA00.00014.499-0.040-0.0400.0000.0000.0000.000
96A96LEU00.03714.425-0.013-0.0130.0000.0000.0000.000
97A97THR0-0.00415.793-0.001-0.0010.0000.0000.0000.000
98A98GLY00.06517.886-0.021-0.0210.0000.0000.0000.000
99A99ILE00.00714.972-0.018-0.0180.0000.0000.0000.000
100A100PRO00.00118.9660.0140.0140.0000.0000.0000.000
101A101LEU00.07021.094-0.052-0.0520.0000.0000.0000.000
102A102PRO0-0.00222.505-0.032-0.0320.0000.0000.0000.000
103A103LEU0-0.01915.686-0.027-0.0270.0000.0000.0000.000
104A104ILE00.07617.867-0.083-0.0830.0000.0000.0000.000
105A105LYS10.79218.9270.2400.2400.0000.0000.0000.000
106A106SER0-0.03418.800-0.013-0.0130.0000.0000.0000.000
107A107TYR00.02112.047-0.097-0.0970.0000.0000.0000.000
108A108LEU00.00916.487-0.010-0.0100.0000.0000.0000.000
109A109PHE00.02418.2500.0130.0130.0000.0000.0000.000
110A110GLN00.00215.415-0.072-0.0720.0000.0000.0000.000
111A111LEU00.00611.7900.0010.0010.0000.0000.0000.000
112A112LEU00.01014.8220.0750.0750.0000.0000.0000.000
113A113GLN00.01517.4420.0020.0020.0000.0000.0000.000
114A114GLY00.02613.3510.0230.0230.0000.0000.0000.000
115A115LEU0-0.02713.3330.0790.0790.0000.0000.0000.000
116A116ALA00.02015.0170.0610.0610.0000.0000.0000.000
117A117PHE00.03913.8990.0350.0350.0000.0000.0000.000
118A118CYS0-0.00411.5980.0150.0150.0000.0000.0000.000
119A119HIS00.00214.8470.0030.0030.0000.0000.0000.000
120A120SER00.01618.2140.0190.0190.0000.0000.0000.000
121A121HIS00.04614.337-0.004-0.0040.0000.0000.0000.000
122A122ARG10.84117.9970.0670.0670.0000.0000.0000.000
123A123VAL0-0.05012.2280.0330.0330.0000.0000.0000.000
124A124LEU00.00114.913-0.042-0.0420.0000.0000.0000.000
125A125HIS0-0.0166.802-0.125-0.1250.0000.0000.0000.000
126A126ARG10.81011.556-0.015-0.0150.0000.0000.0000.000
127A127ASP-1-0.6457.933-0.358-0.3580.0000.0000.0000.000
128A128LEU0-0.0168.296-0.190-0.1900.0000.0000.0000.000
129A129LYS10.8416.8570.9930.9930.0000.0000.0000.000
130A130PRO00.0567.438-0.411-0.4110.0000.0000.0000.000
131A131GLN00.0345.281-0.011-0.0110.0000.0000.0000.000
132A132ASN0-0.0363.068-4.572-3.3620.105-0.427-0.888-0.001
133A133LEU0-0.0044.1081.6391.8600.0000.001-0.2210.000
134A134LEU00.0112.842-5.326-2.7514.932-1.334-6.1720.002
135A135ILE0-0.0345.5081.1491.1490.0000.0000.0000.000
136A136ASN00.0425.574-1.502-1.5020.0000.0000.0000.000
137A137THR00.0527.8280.3170.3170.0000.0000.0000.000
138A138GLU-1-0.66410.535-1.137-1.1370.0000.0000.0000.000
139A139GLY00.04512.761-0.096-0.0960.0000.0000.0000.000
140A140ALA00.02612.1120.1090.1090.0000.0000.0000.000
141A141ILE0-0.01510.234-0.253-0.2530.0000.0000.0000.000
142A142LYS10.8157.0332.0192.0190.0000.0000.0000.000
143A143LEU0-0.0477.903-0.277-0.2770.0000.0000.0000.000
144A144ALA00.0562.820-1.3730.0151.754-0.747-2.3950.006
145A145ASP-1-0.7213.1130.7622.0850.075-0.354-1.0440.002
146A146PHE00.0924.794-1.305-1.0700.001-0.040-0.1960.000
147A147GLY00.0247.0980.4060.4060.0000.0000.0000.000
148A148LEU00.0329.513-0.220-0.2200.0000.0000.0000.000
149A149ALA00.06412.496-0.095-0.0950.0000.0000.0000.000
150A150ARG10.79414.207-0.182-0.1820.0000.0000.0000.000
151A151ALA00.04116.678-0.040-0.0400.0000.0000.0000.000
152A152PHE0-0.03014.385-0.012-0.0120.0000.0000.0000.000
153A153GLY00.08114.9490.0110.0110.0000.0000.0000.000
154A154VAL0-0.00413.1790.0250.0250.0000.0000.0000.000
155A155PRO00.01113.943-0.012-0.0120.0000.0000.0000.000
156A156VAL00.00816.983-0.026-0.0260.0000.0000.0000.000
157A157ARG10.81917.847-0.165-0.1650.0000.0000.0000.000
158A158THR00.03413.0190.0170.0170.0000.0000.0000.000
159A159TYR0-0.0478.5400.0120.0120.0000.0000.0000.000
160A160THR00.00813.466-0.005-0.0050.0000.0000.0000.000
161A161HIS00.02016.0850.0270.0270.0000.0000.0000.000
162A162GLU-1-0.60814.5800.4220.4220.0000.0000.0000.000
163A163VAL00.00516.820-0.023-0.0230.0000.0000.0000.000
164A164VAL00.02913.199-0.033-0.0330.0000.0000.0000.000
165A165THR0-0.03710.612-0.012-0.0120.0000.0000.0000.000
166A166LEU0-0.04113.0230.0450.0450.0000.0000.0000.000
167A167TRP0-0.00415.371-0.009-0.0090.0000.0000.0000.000
168A168TYR0-0.04712.715-0.042-0.0420.0000.0000.0000.000
169A169ARG10.77915.2280.0560.0560.0000.0000.0000.000
170A170ALA00.07616.8180.0090.0090.0000.0000.0000.000
171A171PRO00.02919.4280.0210.0210.0000.0000.0000.000
172A172GLU-1-0.72721.810-0.062-0.0620.0000.0000.0000.000
173A173ILE0-0.06917.2250.0140.0140.0000.0000.0000.000
174A174LEU00.01720.3820.0140.0140.0000.0000.0000.000
175A175LEU00.03022.8890.0080.0080.0000.0000.0000.000
176A176GLY00.05624.5300.0040.0040.0000.0000.0000.000
177A177CYS0-0.04524.4180.0090.0090.0000.0000.0000.000
178A178LYS10.88123.830-0.052-0.0520.0000.0000.0000.000
179A179TYR0-0.04224.5460.0060.0060.0000.0000.0000.000
180A180TYR00.02817.675-0.018-0.0180.0000.0000.0000.000
181A181SER00.04121.6170.0080.0080.0000.0000.0000.000
182A182THR00.05918.1220.0060.0060.0000.0000.0000.000
183A183ALA00.00818.418-0.023-0.0230.0000.0000.0000.000
184A184VAL00.00515.921-0.020-0.0200.0000.0000.0000.000
185A185ASP-1-0.75614.150-0.048-0.0480.0000.0000.0000.000
186A186ILE0-0.06415.454-0.061-0.0610.0000.0000.0000.000
187A187TRP00.05018.111-0.019-0.0190.0000.0000.0000.000
188A188SER00.00413.385-0.004-0.0040.0000.0000.0000.000
189A189LEU00.00013.844-0.073-0.0730.0000.0000.0000.000
190A190GLY00.00215.523-0.033-0.0330.0000.0000.0000.000
191A191CYS00.00516.9230.0190.0190.0000.0000.0000.000
192A192ILE00.00911.629-0.009-0.0090.0000.0000.0000.000
193A193PHE0-0.03915.874-0.003-0.0030.0000.0000.0000.000
194A194ALA00.03819.0040.0140.0140.0000.0000.0000.000
195A195GLU-1-0.69114.567-0.441-0.4410.0000.0000.0000.000
196A196MET0-0.04313.3940.0620.0620.0000.0000.0000.000
197A197VAL00.07517.2600.0520.0520.0000.0000.0000.000
198A198THR0-0.01220.4500.0450.0450.0000.0000.0000.000
199A199ARG10.83717.4460.1340.1340.0000.0000.0000.000
200A200ARG10.78917.5990.0690.0690.0000.0000.0000.000
201A201ALA00.02717.200-0.043-0.0430.0000.0000.0000.000
202A202LEU0-0.00518.8460.0450.0450.0000.0000.0000.000
203A203PHE00.04220.2140.0360.0360.0000.0000.0000.000
204A204PRO00.03619.680-0.019-0.0190.0000.0000.0000.000
205A205GLY00.09120.7310.0420.0420.0000.0000.0000.000
206A206ASP-1-0.63420.6860.1190.1190.0000.0000.0000.000
207A207SER00.03922.6550.0170.0170.0000.0000.0000.000
208A208GLU-1-0.62222.6760.0420.0420.0000.0000.0000.000
209A209ILE00.01323.637-0.012-0.0120.0000.0000.0000.000
210A210ASP-1-0.71825.0600.0220.0220.0000.0000.0000.000
211A211GLN0-0.01720.2230.0040.0040.0000.0000.0000.000
212A212LEU00.01823.447-0.013-0.0130.0000.0000.0000.000
213A213PHE00.03125.850-0.005-0.0050.0000.0000.0000.000
214A214ARG10.78024.079-0.019-0.0190.0000.0000.0000.000
215A215ILE0-0.02321.882-0.006-0.0060.0000.0000.0000.000
216A216PHE00.04926.021-0.003-0.0030.0000.0000.0000.000
217A217ARG10.82928.703-0.014-0.0140.0000.0000.0000.000
218A218THR0-0.00827.5820.0070.0070.0000.0000.0000.000
219A219LEU0-0.00725.177-0.006-0.0060.0000.0000.0000.000
220A220GLY00.01929.439-0.002-0.0020.0000.0000.0000.000
221A221THR0-0.00530.950-0.006-0.0060.0000.0000.0000.000
222A222PRO00.00129.409-0.001-0.0010.0000.0000.0000.000
223A223ASP-1-0.63332.439-0.013-0.0130.0000.0000.0000.000
224A224GLU-1-0.58635.322-0.021-0.0210.0000.0000.0000.000
225A225VAL0-0.02636.838-0.003-0.0030.0000.0000.0000.000
226A226VAL0-0.06733.891-0.004-0.0040.0000.0000.0000.000
227A227TRP00.02525.978-0.010-0.0100.0000.0000.0000.000
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