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: LJJ89

Calculation Name: 4FKI-AB-MD329-md2_18ns

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: n-(5-cyclopropyl-1h-pyrazol-3-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide

ligand 3-letter code: 09K

PDB ID: 4FKI

Chain ID: AB

ChEMBL ID: CHEMBL301

UniProt ID: P24941

Base Structure: MD

Registration Date: 2022-03-09

Reference: K. Takaba et al., Protein-Ligand Binding Affinity Prediction of CDK2 Inhibitors by Dynamically Averaged FMO-based Interaction Energy, To be published.

DOI:

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 2619
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -18380719.905269
FMO2-HF: Nuclear repulsion 18085629.446979
FMO2-HF: Total energy -295090.458291
FMO2-MP2: Total energy -295899.214744


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.
-71.760077-46.61811746.120321-20.778095-50.4841860.044230


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.
-109.325-72.76168.494-36.887-68.167-0.007
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 : -0.007 / q_NPA : -0.002
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].
1A1MET10.6970.88011.4100.1030.1030.0000.0000.0000.000
2A2GLU-1-0.630-0.62016.0730.0740.0740.0000.0000.0000.000
3A3ASN00.0410.04114.2020.0770.0770.0000.0000.0000.000
4A4PHE00.0280.00910.082-0.048-0.0480.0000.0000.0000.000
5A5GLN00.0220.03612.1730.0640.0640.0000.0000.0000.000
6A6LYS10.8110.89110.075-0.882-0.8820.0000.0000.0000.000
7A7VAL00.0100.0177.746-0.181-0.1810.0000.0000.0000.000
8A8GLU-1-0.650-0.6444.6852.6132.769-0.001-0.007-0.1490.000
9A9LYS10.7880.9055.852-1.823-1.8230.0000.0000.0000.000
10A10ILE0-0.0410.0152.677-7.259-1.8425.629-2.755-8.2910.026
11A11GLY00.0720.0543.129-1.0780.6010.578-0.461-1.796-0.003
12A12GLU-1-0.652-0.6385.7350.4200.4200.0000.0000.0000.000
13A13GLY00.0560.0518.8420.0500.0500.0000.0000.0000.000
14A14THR0-0.044-0.04510.3370.0020.0020.0000.0000.0000.000
15A15TYR00.0330.02911.8390.0030.0030.0000.0000.0000.000
16A16GLY00.0450.0339.084-0.161-0.1610.0000.0000.0000.000
17A17VAL0-0.056-0.0148.7150.2730.2730.0000.0000.0000.000
18A18VAL0-0.006-0.0042.778-2.096-0.8060.317-0.288-1.3180.000
19A19TYR00.0350.0065.3571.1141.1140.0000.0000.0000.000
20A20LYS10.9080.9774.239-0.3980.0530.000-0.016-0.4340.000
21A21ALA00.007-0.0146.634-0.357-0.3570.0000.0000.0000.000
22A22ARG10.8120.8709.149-0.303-0.3030.0000.0000.0000.000
23A23ASN0-0.010-0.01211.6750.0450.0450.0000.0000.0000.000
24A24LYS10.8010.91913.342-0.132-0.1320.0000.0000.0000.000
25A25LEU00.0860.07716.5750.0340.0340.0000.0000.0000.000
26A26THR00.0180.04215.5930.0180.0180.0000.0000.0000.000
27A27GLY00.0260.03415.764-0.015-0.0150.0000.0000.0000.000
28A28GLU-1-0.688-0.68311.552-0.409-0.4090.0000.0000.0000.000
29A29VAL00.0410.0147.0990.0100.0100.0000.0000.0000.000
30A30VAL00.0010.0475.869-0.230-0.2300.0000.0000.0000.000
31A31ALA0-0.022-0.0142.448-0.5500.4273.165-1.132-3.0100.005
32A32LEU0-0.031-0.0084.236-1.785-1.4890.001-0.045-0.2530.000
33A33LYS10.8050.8923.0511.4152.0340.035-0.099-0.5550.000
34A34LYS10.8570.9525.852-0.786-0.7860.0000.0000.0000.000
35A35ILE0-0.010-0.0137.9530.1800.1800.0000.0000.0000.000
36A36ARG10.8000.88910.649-0.285-0.2850.0000.0000.0000.000
37A37LEU00.0550.03312.968-0.013-0.0130.0000.0000.0000.000
38A38ASP-1-0.668-0.72916.2850.1180.1180.0000.0000.0000.000
39A39THR00.0430.07818.333-0.015-0.0150.0000.0000.0000.000
40A40GLU-1-0.644-0.58518.9720.0150.0150.0000.0000.0000.000
41A41THR00.0200.00518.709-0.014-0.0140.0000.0000.0000.000
42A42GLU-1-0.685-0.59621.475-0.030-0.0300.0000.0000.0000.000
43A43GLY00.0320.03220.4340.0230.0230.0000.0000.0000.000
44A44VAL0-0.0180.03416.520-0.005-0.0050.0000.0000.0000.000
45A45PRO00.0310.04719.058-0.008-0.0080.0000.0000.0000.000
46A46SER00.030-0.01419.724-0.035-0.0350.0000.0000.0000.000
47A47THR0-0.015-0.01620.213-0.033-0.0330.0000.0000.0000.000
48A48ALA00.0640.03816.063-0.034-0.0340.0000.0000.0000.000
49A49ILE0-0.052-0.02115.095-0.067-0.0670.0000.0000.0000.000
50A50ARG10.8820.96314.9380.3410.3410.0000.0000.0000.000
51A51GLU-1-0.717-0.72915.140-0.423-0.4230.0000.0000.0000.000
52A52ILE00.0710.0569.572-0.062-0.0620.0000.0000.0000.000
53A53SER0-0.027-0.03111.217-0.136-0.1360.0000.0000.0000.000
54A54LEU0-0.0400.02413.350-0.055-0.0550.0000.0000.0000.000
55A55LEU00.0150.0109.206-0.011-0.0110.0000.0000.0000.000
56A56LYS10.8350.93010.4640.6970.6970.0000.0000.0000.000
57A57GLU-1-0.723-0.73211.508-0.504-0.5040.0000.0000.0000.000
58A58LEU0-0.0020.01010.5820.0800.0800.0000.0000.0000.000
59A59ASN0-0.025-0.00711.819-0.230-0.2300.0000.0000.0000.000
60A60HIS00.0340.05212.5200.0510.0510.0000.0000.0000.000
61A61PRO00.0690.03811.559-0.141-0.1410.0000.0000.0000.000
62A62ASN0-0.0190.00810.785-0.033-0.0330.0000.0000.0000.000
63A63ILE0-0.029-0.0038.2580.0270.0270.0000.0000.0000.000
64A64VAL00.0350.0392.259-0.750-0.2611.190-0.321-1.3580.001
65A65LYS10.8620.9415.5910.8460.8460.0000.0000.0000.000
66A66LEU0-0.035-0.0225.912-0.662-0.6620.0000.0000.0000.000
67A67LEU0-0.027-0.0136.7720.4940.4940.0000.0000.0000.000
68A68ASP-1-0.699-0.6838.586-0.331-0.3310.0000.0000.0000.000
69A69VAL0-0.001-0.0029.019-0.222-0.2220.0000.0000.0000.000
70A70ILE0-0.046-0.00711.0710.1130.1130.0000.0000.0000.000
71A71HIS00.0820.08813.745-0.005-0.0050.0000.0000.0000.000
72A72THR0-0.0230.00815.5670.0330.0330.0000.0000.0000.000
73A73GLU-1-0.675-0.64716.9400.2340.2340.0000.0000.0000.000
74A74ASN00.1160.08518.2440.0060.0060.0000.0000.0000.000
75A75LYS10.7880.90114.017-0.165-0.1650.0000.0000.0000.000
76A76LEU00.0390.01011.256-0.035-0.0350.0000.0000.0000.000
77A77TYR0-0.036-0.0339.8840.0330.0330.0000.0000.0000.000
78A78LEU0-0.017-0.0266.198-0.071-0.0710.0000.0000.0000.000
79A79VAL00.0090.0135.756-0.030-0.0300.0000.0000.0000.000
80A80PHE00.0230.0132.771-3.747-1.3562.261-0.939-3.713-0.008
81A81GLU-1-0.651-0.6954.172-1.000-0.5480.000-0.191-0.261-0.001
82A82PHE00.0240.0192.042-16.870-11.7725.927-4.063-6.962-0.028
83A83LEU00.0100.0232.124-8.173-8.1636.346-2.538-3.8180.028
84A84HIS00.0300.0141.786-18.270-19.48710.837-4.813-4.807-0.054
85A85GLN00.0230.0352.735-1.0941.0122.309-1.121-3.294-0.003
86A86ASP-1-0.657-0.6542.321-7.519-5.6582.162-0.345-3.679-0.019
87A87LEU00.0240.0033.6270.3690.5910.015-0.005-0.2300.000
88A88LYS10.8110.9066.6400.0470.0470.0000.0000.0000.000
89A89LYS10.8440.9275.518-0.192-0.1920.0000.0000.0000.000
90A90PHE0-0.001-0.0067.2700.2200.2200.0000.0000.0000.000
91A91MET00.0410.0479.5250.1030.1030.0000.0000.0000.000
92A92ASP-1-0.659-0.68110.5880.2210.2210.0000.0000.0000.000
93A93ALA00.0330.03410.8930.0560.0560.0000.0000.0000.000
94A94SER0-0.028-0.02812.7390.0030.0030.0000.0000.0000.000
95A95ALA0-0.0220.00715.8090.0010.0010.0000.0000.0000.000
96A96LEU00.0010.05617.4600.0140.0140.0000.0000.0000.000
97A97THR0-0.010-0.00518.294-0.009-0.0090.0000.0000.0000.000
98A98GLY00.0480.05219.495-0.002-0.0020.0000.0000.0000.000
99A99ILE0-0.0180.01115.416-0.022-0.0220.0000.0000.0000.000
100A100PRO00.0350.02818.2500.0170.0170.0000.0000.0000.000
101A101LEU00.0240.02920.057-0.036-0.0360.0000.0000.0000.000
102A102PRO00.0960.04621.807-0.021-0.0210.0000.0000.0000.000
103A103LEU0-0.0160.02314.820-0.027-0.0270.0000.0000.0000.000
104A104ILE0-0.0250.00717.205-0.045-0.0450.0000.0000.0000.000
105A105LYS10.8160.91418.5840.1820.1820.0000.0000.0000.000
106A106SER0-0.005-0.02217.713-0.035-0.0350.0000.0000.0000.000
107A107TYR0-0.018-0.04111.450-0.005-0.0050.0000.0000.0000.000
108A108LEU00.0410.03415.357-0.031-0.0310.0000.0000.0000.000
109A109PHE00.009-0.00617.778-0.005-0.0050.0000.0000.0000.000
110A110GLN00.0230.04113.947-0.081-0.0810.0000.0000.0000.000
111A111LEU00.000-0.00211.286-0.027-0.0270.0000.0000.0000.000
112A112LEU00.0100.01513.861-0.017-0.0170.0000.0000.0000.000
113A113GLN00.0260.05015.955-0.001-0.0010.0000.0000.0000.000
114A114GLY00.0470.03712.467-0.014-0.0140.0000.0000.0000.000
115A115LEU0-0.011-0.02413.375-0.012-0.0120.0000.0000.0000.000
116A116ALA00.0470.01314.9020.0210.0210.0000.0000.0000.000
117A117PHE0-0.0150.02214.3770.0170.0170.0000.0000.0000.000
118A118CYS0-0.001-0.01312.523-0.023-0.0230.0000.0000.0000.000
119A119HIS0-0.0120.02315.1960.0370.0370.0000.0000.0000.000
120A120SER00.0210.05018.6410.0490.0490.0000.0000.0000.000
121A121HIS0-0.0290.03815.4640.0460.0460.0000.0000.0000.000
122A122ARG10.8810.91317.9290.2560.2560.0000.0000.0000.000
123A123VAL00.0220.03412.5090.0110.0110.0000.0000.0000.000
124A124LEU0-0.0070.00715.2650.0220.0220.0000.0000.0000.000
125A125HIS00.0280.0198.813-0.036-0.0360.0000.0000.0000.000
126A126ARG10.8190.89313.6610.1640.1640.0000.0000.0000.000
127A127ASP-1-0.696-0.70612.2330.1310.1310.0000.0000.0000.000
128A128LEU00.0330.06111.1490.0570.0570.0000.0000.0000.000
129A129LYS10.8450.92910.903-0.192-0.1920.0000.0000.0000.000
130A130PRO00.0400.01710.2590.0230.0230.0000.0000.0000.000
131A131GLN00.0410.0067.722-0.176-0.1760.0000.0000.0000.000
132A132ASN00.0330.0915.5240.8570.8570.0000.0000.0000.000
133A133LEU0-0.0080.0176.433-0.314-0.3140.0000.0000.0000.000
134A134LEU00.0010.0122.481-4.711-2.0645.346-1.603-6.3910.012
135A135ILE00.0120.0004.9770.3690.3690.0000.0000.0000.000
136A136ASN00.0630.0365.563-0.747-0.7470.0000.0000.0000.000
137A137THR0-0.066-0.0197.7400.1380.1380.0000.0000.0000.000
138A138GLU-1-0.679-0.62410.045-0.469-0.4690.0000.0000.0000.000
139A139GLY00.0560.04912.4360.1130.1130.0000.0000.0000.000
140A140ALA0-0.022-0.00611.6020.0550.0550.0000.0000.0000.000
141A141ILE00.0120.0179.677-0.139-0.1390.0000.0000.0000.000
142A142LYS10.7830.8926.8571.2871.2870.0000.0000.0000.000
143A143LEU00.0030.0047.8060.0800.0800.0000.0000.0000.000
144A144ALA0-0.003-0.0243.824-0.523-0.3250.004-0.036-0.1650.000
145A145ASP-1-0.692-0.7545.346-0.272-0.2720.0000.0000.0000.000
146A146PHE00.0530.0536.6360.2200.2200.0000.0000.0000.000
147A147GLY00.0610.0389.738-0.139-0.1390.0000.0000.0000.000
148A148LEU00.0090.0038.3560.0800.0800.0000.0000.0000.000
149A149ALA00.0440.00711.6170.0730.0730.0000.0000.0000.000
150A150ARG10.7620.89714.2350.4030.4030.0000.0000.0000.000
151A151ALA0-0.0180.00313.6050.0310.0310.0000.0000.0000.000
152A152PHE0-0.048-0.01513.5750.0160.0160.0000.0000.0000.000
153A153GLY00.1060.08415.1400.0370.0370.0000.0000.0000.000
154A154VAL0-0.002-0.00114.203-0.025-0.0250.0000.0000.0000.000
155A155PRO0-0.0010.00813.721-0.003-0.0030.0000.0000.0000.000
156A156VAL00.0360.02816.625-0.001-0.0010.0000.0000.0000.000
157A157ARG10.8060.88718.576-0.210-0.2100.0000.0000.0000.000
158A158THR00.0590.05714.9670.0290.0290.0000.0000.0000.000
159A159TYR0-0.0270.0059.276-0.001-0.0010.0000.0000.0000.000
160A160THR0-0.014-0.01613.1880.0350.0350.0000.0000.0000.000
161A161HIS00.0550.08115.862-0.042-0.0420.0000.0000.0000.000
162A162GLU-1-0.710-0.68116.5390.3620.3620.0000.0000.0000.000
163A163VAL00.0430.02319.2500.0160.0160.0000.0000.0000.000
164A164VAL00.0020.04815.8390.0370.0370.0000.0000.0000.000
165A165THR0-0.0120.01017.124-0.045-0.0450.0000.0000.0000.000
166A166LEU0-0.029-0.02118.114-0.006-0.0060.0000.0000.0000.000
167A167TRP0-0.044-0.01917.987-0.021-0.0210.0000.0000.0000.000
168A168TYR00.0150.01814.570-0.040-0.0400.0000.0000.0000.000
169A169ARG10.8160.90317.570-0.057-0.0570.0000.0000.0000.000
170A170ALA00.0350.03219.7220.0020.0020.0000.0000.0000.000
171A171PRO00.0490.02222.3380.0110.0110.0000.0000.0000.000
172A172GLU-1-0.763-0.85424.519-0.124-0.1240.0000.0000.0000.000
173A173ILE00.0020.00520.6740.0040.0040.0000.0000.0000.000
174A174LEU00.0120.04823.5240.0130.0130.0000.0000.0000.000
175A175LEU0-0.0210.01125.7190.0100.0100.0000.0000.0000.000
176A176GLY00.0500.05425.9630.0010.0010.0000.0000.0000.000
177A177CYS0-0.0760.00126.529-0.007-0.0070.0000.0000.0000.000
178A178LYS10.9290.98726.5820.0760.0760.0000.0000.0000.000
179A179TYR00.0920.03927.053-0.004-0.0040.0000.0000.0000.000
180A180TYR00.0300.07120.820-0.012-0.0120.0000.0000.0000.000
181A181SER00.0500.00323.093-0.013-0.0130.0000.0000.0000.000
182A182THR00.0510.02918.8320.0060.0060.0000.0000.0000.000
183A183ALA00.0430.03320.319-0.011-0.0110.0000.0000.0000.000
184A184VAL0-0.008-0.00218.7950.0060.0060.0000.0000.0000.000
185A185ASP-1-0.677-0.78516.086-0.332-0.3320.0000.0000.0000.000
186A186ILE0-0.0270.02017.532-0.014-0.0140.0000.0000.0000.000
187A187TRP00.0640.02220.1010.0000.0000.0000.0000.0000.000
188A188SER0-0.049-0.05716.4410.0070.0070.0000.0000.0000.000
189A189LEU0-0.030-0.00315.2200.0020.0020.0000.0000.0000.000
190A190GLY00.0250.00017.740-0.005-0.0050.0000.0000.0000.000
191A191CYS0-0.074-0.02119.0810.0160.0160.0000.0000.0000.000
192A192ILE00.0410.03413.4720.0130.0130.0000.0000.0000.000
193A193PHE00.0070.00917.308-0.001-0.0010.0000.0000.0000.000
194A194ALA00.0850.04319.6870.0040.0040.0000.0000.0000.000
195A195GLU-1-0.658-0.60816.603-0.045-0.0450.0000.0000.0000.000
196A196MET0-0.036-0.01613.269-0.012-0.0120.0000.0000.0000.000
197A197VAL0-0.0170.01318.7810.0020.0020.0000.0000.0000.000
198A198THR00.0340.02721.9990.0180.0180.0000.0000.0000.000
199A199ARG10.8120.90519.9260.0800.0800.0000.0000.0000.000
200A200ARG10.8500.94120.6000.0580.0580.0000.0000.0000.000
201A201ALA00.0070.02520.286-0.017-0.0170.0000.0000.0000.000
202A202LEU00.0490.05121.5540.0070.0070.0000.0000.0000.000
203A203PHE00.037-0.00622.9950.0050.0050.0000.0000.0000.000
204A204PRO00.0100.02821.9810.0080.0080.0000.0000.0000.000
205A205GLY00.0510.04322.4340.0040.0040.0000.0000.0000.000
206A206ASP-1-0.688-0.68122.1960.1150.1150.0000.0000.0000.000
207A207SER00.0150.04823.6620.0090.0090.0000.0000.0000.000
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