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: 825QY

Calculation Name: 4FKR-AB-MD335-md3_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: 2022-08-29

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 2765
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -19404145.561741
FMO2-HF: Nuclear repulsion 19097271.962467
FMO2-HF: Total energy -306873.599274
FMO2-MP2: Total energy -307711.831212


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.
-113.930526-85.75017167.318904-26.236395-69.2628650.014993


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.
-139.373-132.345142.551-62.184-87.3940.016
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 : 0.015 / 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].
1A1MET10.78512.7890.3110.3110.0000.0000.0000.000
2A2GLU-1-0.62416.139-0.286-0.2860.0000.0000.0000.000
3A3ASN00.06614.0460.0780.0780.0000.0000.0000.000
4A4PHE0-0.00210.472-0.082-0.0820.0000.0000.0000.000
5A5GLN00.05112.5140.0540.0540.0000.0000.0000.000
6A6LYS10.81010.934-0.034-0.0340.0000.0000.0000.000
7A7VAL00.0228.1980.0170.0170.0000.0000.0000.000
8A8GLU-1-0.6764.822-4.797-4.563-0.001-0.006-0.2270.000
9A9LYS10.8436.330-1.815-1.8150.0000.0000.0000.000
10A10ILE0-0.0412.553-5.689-0.8905.649-1.953-8.4950.011
11A11GLY00.0992.433-8.038-5.5891.541-1.420-2.569-0.017
12A12GLU-1-0.7174.7361.5401.701-0.001-0.016-0.1450.000
13A13GLY00.0275.4570.1260.1260.0000.0000.0000.000
14A14THR00.0176.1220.4560.4560.0000.0000.0000.000
15A15TYR0-0.0295.8620.0890.0890.0000.0000.0000.000
16A16GLY00.0696.7380.0290.0290.0000.0000.0000.000
17A17VAL00.0116.501-0.321-0.3210.0000.0000.0000.000
18A18VAL00.0192.832-2.304-0.6453.216-0.988-3.8860.000
19A19TYR0-0.0125.991-0.611-0.338-0.001-0.008-0.2640.000
20A20LYS10.8734.3853.5474.0180.000-0.030-0.4400.000
21A21ALA00.0026.2070.1510.1510.0000.0000.0000.000
22A22ARG10.8498.9310.8370.8370.0000.0000.0000.000
23A23ASN00.01411.2280.1130.1130.0000.0000.0000.000
24A24LYS10.77312.7690.4330.4330.0000.0000.0000.000
25A25LEU00.06416.4340.0330.0330.0000.0000.0000.000
26A26THR0-0.01014.6660.0390.0390.0000.0000.0000.000
27A27GLY00.06615.8900.0210.0210.0000.0000.0000.000
28A28GLU-1-0.70211.261-0.936-0.9360.0000.0000.0000.000
29A29VAL0-0.0016.678-0.050-0.0500.0000.0000.0000.000
30A30VAL0-0.0286.0210.0580.0580.0000.0000.0000.000
31A31ALA0-0.0342.724-0.9930.6360.673-0.605-1.6970.004
32A32LEU00.0114.742-0.719-0.440-0.001-0.012-0.2670.000
33A33LYS10.8022.131-16.974-16.9717.520-2.357-5.1660.032
34A34LYS10.8926.184-0.482-0.4820.0000.0000.0000.000
35A35ILE0-0.0457.7480.1990.1990.0000.0000.0000.000
36A36ARG10.7709.848-0.215-0.2150.0000.0000.0000.000
37A37LEU0-0.00212.9080.0000.0000.0000.0000.0000.000
38A38ASP-1-0.67415.4540.0190.0190.0000.0000.0000.000
39A39THR0-0.02718.990-0.011-0.0110.0000.0000.0000.000
40A40GLU-1-0.68922.190-0.043-0.0430.0000.0000.0000.000
41A41THR00.02624.572-0.001-0.0010.0000.0000.0000.000
42A42GLU-1-0.71626.629-0.070-0.0700.0000.0000.0000.000
43A43GLY00.03023.565-0.009-0.0090.0000.0000.0000.000
44A44VAL00.01818.5900.0140.0140.0000.0000.0000.000
45A45PRO00.04718.530-0.011-0.0110.0000.0000.0000.000
46A46SER0-0.01719.225-0.008-0.0080.0000.0000.0000.000
47A47THR00.00019.683-0.026-0.0260.0000.0000.0000.000
48A48ALA00.04015.319-0.016-0.0160.0000.0000.0000.000
49A49ILE00.00814.604-0.032-0.0320.0000.0000.0000.000
50A50ARG10.75615.4120.1310.1310.0000.0000.0000.000
51A51GLU-1-0.71913.031-0.243-0.2430.0000.0000.0000.000
52A52ILE00.0259.590-0.061-0.0610.0000.0000.0000.000
53A53SER0-0.02611.526-0.125-0.1250.0000.0000.0000.000
54A54LEU0-0.03914.230-0.051-0.0510.0000.0000.0000.000
55A55LEU0-0.0106.626-0.046-0.0460.0000.0000.0000.000
56A56LYS10.87110.0410.6070.6070.0000.0000.0000.000
57A57GLU-1-0.69211.252-0.546-0.5460.0000.0000.0000.000
58A58LEU0-0.06811.9470.0120.0120.0000.0000.0000.000
59A59ASN00.03411.326-0.232-0.2320.0000.0000.0000.000
60A60HIS00.03111.4620.0810.0810.0000.0000.0000.000
61A61PRO00.02311.242-0.171-0.1710.0000.0000.0000.000
62A62ASN0-0.01711.2190.0060.0060.0000.0000.0000.000
63A63ILE0-0.0067.9320.0720.0720.0000.0000.0000.000
64A64VAL0-0.0202.549-2.259-0.4790.992-0.673-2.1000.005
65A65LYS10.8155.5051.2381.2380.0000.0000.0000.000
66A66LEU00.0075.676-0.971-0.9710.0000.0000.0000.000
67A67LEU00.0667.0670.5040.5040.0000.0000.0000.000
68A68ASP-1-0.7069.163-0.364-0.3640.0000.0000.0000.000
69A69VAL00.0519.722-0.150-0.1500.0000.0000.0000.000
70A70ILE0-0.07611.6910.0330.0330.0000.0000.0000.000
71A71HIS00.03113.6840.0140.0140.0000.0000.0000.000
72A72THR00.05416.3920.0170.0170.0000.0000.0000.000
73A73GLU-1-0.70218.492-0.016-0.0160.0000.0000.0000.000
74A74ASN00.06419.2650.0080.0080.0000.0000.0000.000
75A75LYS10.82316.023-0.021-0.0210.0000.0000.0000.000
76A76LEU00.00911.384-0.041-0.0410.0000.0000.0000.000
77A77TYR00.0159.6150.1360.1360.0000.0000.0000.000
78A78LEU0-0.0135.903-0.093-0.0930.0000.0000.0000.000
79A79VAL0-0.0036.8330.1180.1180.0000.0000.0000.000
80A80PHE0-0.0132.308-4.180-1.5281.884-1.125-3.411-0.009
81A81GLU-1-0.6244.254-1.381-0.7640.000-0.201-0.415-0.001
82A82PHE00.0102.004-20.238-15.98910.585-6.201-8.632-0.030
83A83LEU00.0351.779-6.737-13.64713.153-2.267-3.9750.027
84A84HIS00.0062.077-11.902-10.0074.805-2.581-4.120-0.025
85A85GLN00.1262.826-4.585-0.7933.270-2.069-4.9930.003
86A86ASP-1-0.6772.291-16.500-15.0455.177-0.817-5.815-0.026
87A87LEU00.0453.9951.8122.1170.004-0.023-0.2860.000
88A88LYS10.8416.3590.6070.6070.0000.0000.0000.000
89A89LYS10.8402.613-10.957-8.6941.268-0.926-2.6050.005
90A90PHE00.0295.1420.8220.909-0.001-0.004-0.0820.000
91A91MET00.0207.3160.2500.2500.0000.0000.0000.000
92A92ASP-1-0.6706.8003.3013.3010.0000.0000.0000.000
93A93ALA00.0397.717-0.038-0.0380.0000.0000.0000.000
94A94SER0-0.0079.306-0.418-0.4180.0000.0000.0000.000
95A95ALA0-0.00712.225-0.184-0.1840.0000.0000.0000.000
96A96LEU00.00713.965-0.130-0.1300.0000.0000.0000.000
97A97THR00.03215.735-0.116-0.1160.0000.0000.0000.000
98A98GLY00.05515.969-0.087-0.0870.0000.0000.0000.000
99A99ILE0-0.02413.077-0.003-0.0030.0000.0000.0000.000
100A100PRO00.09316.500-0.007-0.0070.0000.0000.0000.000
101A101LEU00.00919.018-0.046-0.0460.0000.0000.0000.000
102A102PRO00.05421.306-0.030-0.0300.0000.0000.0000.000
103A103LEU00.03214.397-0.030-0.0300.0000.0000.0000.000
104A104ILE0-0.03017.129-0.069-0.0690.0000.0000.0000.000
105A105LYS10.80818.4470.1160.1160.0000.0000.0000.000
106A106SER0-0.01817.021-0.007-0.0070.0000.0000.0000.000
107A107TYR0-0.05811.903-0.014-0.0140.0000.0000.0000.000
108A108LEU00.02215.890-0.041-0.0410.0000.0000.0000.000
109A109PHE00.03718.317-0.008-0.0080.0000.0000.0000.000
110A110GLN00.01614.212-0.066-0.0660.0000.0000.0000.000
111A111LEU0-0.03312.683-0.027-0.0270.0000.0000.0000.000
112A112LEU0-0.00315.3210.0100.0100.0000.0000.0000.000
113A113GLN00.02317.2610.0140.0140.0000.0000.0000.000
114A114GLY00.04413.8700.0010.0010.0000.0000.0000.000
115A115LEU0-0.03414.7290.0210.0210.0000.0000.0000.000
116A116ALA00.04416.1880.0270.0270.0000.0000.0000.000
117A117PHE00.00513.8810.0280.0280.0000.0000.0000.000
118A118CYS0-0.03012.5360.0020.0020.0000.0000.0000.000
119A119HIS00.01316.1500.0370.0370.0000.0000.0000.000
120A120SER00.00619.2650.0370.0370.0000.0000.0000.000
121A121HIS0-0.01217.1140.0370.0370.0000.0000.0000.000
122A122ARG10.85019.9660.1770.1770.0000.0000.0000.000
123A123VAL00.02515.1590.0220.0220.0000.0000.0000.000
124A124LEU0-0.04316.655-0.015-0.0150.0000.0000.0000.000
125A125HIS00.0639.1080.0250.0250.0000.0000.0000.000
126A126ARG10.84614.1030.1100.1100.0000.0000.0000.000
127A127ASP-1-0.7199.730-0.201-0.2010.0000.0000.0000.000
128A128LEU00.02710.019-0.052-0.0520.0000.0000.0000.000
129A129LYS10.8327.3130.5940.5940.0000.0000.0000.000
130A130PRO00.0338.348-0.242-0.2420.0000.0000.0000.000
131A131GLN0-0.0023.669-0.949-0.6840.001-0.032-0.2340.000
132A132ASN0-0.0653.623-3.000-2.1560.044-0.238-0.649-0.001
133A133LEU00.0715.5000.5700.5700.0000.0000.0000.000
134A134LEU0-0.0052.859-5.424-3.1587.536-1.604-8.1970.006
135A135ILE0-0.0236.1430.6850.6850.0000.0000.0000.000
136A136ASN00.0516.572-0.288-0.2880.0000.0000.0000.000
137A137THR00.0029.1510.0260.0260.0000.0000.0000.000
138A138GLU-1-0.67612.230-0.396-0.3960.0000.0000.0000.000
139A139GLY00.04112.9320.0880.0880.0000.0000.0000.000
140A140ALA00.01610.4980.0460.0460.0000.0000.0000.000
141A141ILE0-0.0529.912-0.104-0.1040.0000.0000.0000.000
142A142LYS10.8196.7771.4121.4120.0000.0000.0000.000
143A143LEU0-0.0187.805-0.071-0.0710.0000.0000.0000.000
144A144ALA00.0143.744-0.572-0.1530.009-0.071-0.3560.000
145A145ASP-1-0.6784.9022.8263.071-0.001-0.008-0.2360.000
146A146PHE00.0186.656-0.156-0.1560.0000.0000.0000.000
147A147GLY00.0679.898-0.045-0.0450.0000.0000.0000.000
148A148LEU0-0.0178.102-0.011-0.0110.0000.0000.0000.000
149A149ALA00.04211.4500.0020.0020.0000.0000.0000.000
150A150ARG10.86213.4880.1900.1900.0000.0000.0000.000
151A151ALA00.00515.2610.0050.0050.0000.0000.0000.000
152A152PHE00.03412.9800.0140.0140.0000.0000.0000.000
153A153GLY00.04714.7710.0190.0190.0000.0000.0000.000
154A154VAL0-0.02311.6650.0240.0240.0000.0000.0000.000
155A155PRO0-0.00110.3920.0220.0220.0000.0000.0000.000
156A156VAL00.01713.559-0.034-0.0340.0000.0000.0000.000
157A157ARG10.82916.536-0.107-0.1070.0000.0000.0000.000
158A158THR0-0.01218.195-0.016-0.0160.0000.0000.0000.000
159A159TYR00.09319.696-0.041-0.0410.0000.0000.0000.000
160A160THR00.03222.259-0.024-0.0240.0000.0000.0000.000
161A161HIS00.07922.998-0.001-0.0010.0000.0000.0000.000
162A162GLU-1-0.61922.3110.3020.3020.0000.0000.0000.000
163A163VAL0-0.00420.132-0.007-0.0070.0000.0000.0000.000
164A164VAL0-0.01913.9890.0490.0490.0000.0000.0000.000
165A165THR0-0.02613.025-0.031-0.0310.0000.0000.0000.000
166A166LEU00.08215.235-0.062-0.0620.0000.0000.0000.000
167A167TRP0-0.01815.823-0.029-0.0290.0000.0000.0000.000
168A168TYR00.01012.985-0.018-0.0180.0000.0000.0000.000
169A169ARG10.86316.331-0.005-0.0050.0000.0000.0000.000
170A170ALA00.00318.5070.0240.0240.0000.0000.0000.000
171A171PRO00.04921.4430.0090.0090.0000.0000.0000.000
172A172GLU-1-0.74924.120-0.070-0.0700.0000.0000.0000.000
173A173ILE00.00219.0770.0070.0070.0000.0000.0000.000
174A174LEU0-0.01721.7650.0090.0090.0000.0000.0000.000
175A175LEU00.04723.8590.0120.0120.0000.0000.0000.000
176A176GLY00.02025.5400.0070.0070.0000.0000.0000.000
177A177CYS0-0.00826.550-0.003-0.0030.0000.0000.0000.000
178A178LYS10.84925.2590.0410.0410.0000.0000.0000.000
179A179TYR0-0.03125.763-0.012-0.0120.0000.0000.0000.000
180A180TYR0-0.01920.461-0.007-0.0070.0000.0000.0000.000
181A181SER0-0.01824.654-0.005-0.0050.0000.0000.0000.000
182A182THR00.10120.7530.0090.0090.0000.0000.0000.000
183A183ALA0-0.01121.038-0.016-0.0160.0000.0000.0000.000
184A184VAL00.01718.6670.0010.0010.0000.0000.0000.000
185A185ASP-1-0.68116.118-0.245-0.2450.0000.0000.0000.000
186A186ILE0-0.01917.662-0.025-0.0250.0000.0000.0000.000
187A187TRP00.04019.735-0.002-0.0020.0000.0000.0000.000
188A188SER0-0.02514.9040.0110.0110.0000.0000.0000.000
189A189LEU0-0.01216.431-0.020-0.0200.0000.0000.0000.000
190A190GLY00.05717.381-0.007-0.0070.0000.0000.0000.000
191A191CYS0-0.07217.4160.0340.0340.0000.0000.0000.000
192A192ILE00.00512.5720.0310.0310.0000.0000.0000.000
193A193PHE00.04216.4880.0140.0140.0000.0000.0000.000
194A194ALA00.03119.1120.0290.0290.0000.0000.0000.000
195A195GLU-1-0.65313.3050.0670.0670.0000.0000.0000.000
196A196MET0-0.05314.1340.0610.0610.0000.0000.0000.000
197A197VAL00.02617.3140.0090.0090.0000.0000.0000.000
198A198THR00.00019.5870.0230.0230.0000.0000.0000.000
199A199ARG10.88116.752-0.351-0.3510.0000.0000.0000.000
200A200ARG10.79216.911-0.118-0.1180.0000.0000.0000.000
201A201ALA00.05816.944-0.080-0.0800.0000.0000.0000.000
202A202LEU00.00118.1570.0240.0240.0000.0000.0000.000
203A203PHE00.02620.5930.0130.0130.0000.0000.0000.000
204A204PRO00.07719.862-0.020-0.0200.0000.0000.0000.000
205A205GLY00.07620.818-0.012-0.0120.0000.0000.0000.000
206A206ASP-1-0.73221.2580.3470.3470.0000.0000.0000.000
207A207SER00.04023.457-0.005-0.0050.0000.0000.0000.000
208A208GLU-1-0.59823.6390.0610.0610.0000.0000.0000.000
209A209ILE0-0.00924.753-0.014-0.0140.0000.0000.0000.000
210A210ASP-1-0.65025.6470.1840.1840.0000.0000.0000.000
211A211GLN00.00521.2080.0220.0220.0000.0000.0000.000
212A212LEU00.00524.567-0.010-0.0100.0000.0000.0000.000
213A213PHE00.02727.279-0.006-0.0060.0000.0000.0000.000
214A214ARG10.85724.399-0.195-0.1950.0000.0000.0000.000
215A215ILE00.00223.995-0.003-0.0030.0000.0000.0000.000
216A216PHE00.00927.401-0.004-0.0040.0000.0000.0000.000
217A217ARG10.82929.258-0.162-0.1620.0000.0000.0000.000
218A218THR0-0.03726.3470.0110.0110.0000.0000.0000.000
219A219LEU0-0.05228.249-0.004-0.0040.0000.0000.0000.000
220A220GLY00.07231.131-0.007-0.0070.0000.0000.0000.000
221A221THR0-0.02432.342-0.004-0.0040.0000.0000.0000.000
222A222PRO0-0.03031.105-0.004-0.0040.0000.0000.0000.000
223A223ASP-1-0.62834.1700.0120.0120.0000.0000.0000.000
224A224GLU-1-0.57936.802-0.014-0.0140.0000.0000.0000.000
225A225VAL0-0.00938.105-0.005-0.0050.0000.0000.0000.000
226A226VAL00.00433.909-0.003-0.0030.0000.0000.0000.000
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