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: K3363

Calculation Name: 4FKI-AB-MD329-md2_40ns

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 2705
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -19055848.589913
FMO2-HF: Nuclear repulsion 18754219.855915
FMO2-HF: Total energy -301628.733998
FMO2-MP2: Total energy -302455.051463


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.
-75.969645-58.82878057.992957-22.784317-52.3495050.064851


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.
-111.609-90.58885.285-39.143-67.159-0.028
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 : -0.029 / q_NPA : 0.007
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].
1A1MET10.8160.89410.8200.3870.3870.0000.0000.0000.000
2A2GLU-1-0.646-0.61614.637-0.235-0.2350.0000.0000.0000.000
3A3ASN00.0170.03614.7890.1030.1030.0000.0000.0000.000
4A4PHE00.0350.04310.352-0.035-0.0350.0000.0000.0000.000
5A5GLN00.0500.10012.4950.1260.1260.0000.0000.0000.000
6A6LYS10.8300.93510.016-0.826-0.8260.0000.0000.0000.000
7A7VAL00.0050.0187.342-0.100-0.1000.0000.0000.0000.000
8A8GLU-1-0.647-0.5584.1021.7771.9930.000-0.016-0.2000.000
9A9LYS10.8660.9385.466-1.423-1.327-0.001-0.008-0.0860.000
10A10ILE0-0.054-0.0152.557-5.612-1.1246.075-2.599-7.9650.026
11A11GLY00.0370.0032.992-1.599-0.0610.358-0.612-1.284-0.005
12A12GLU-1-0.727-0.6645.7351.0571.0570.0000.0000.0000.000
13A13GLY00.0970.0749.1090.1040.1040.0000.0000.0000.000
14A14THR0-0.067-0.05610.459-0.042-0.0420.0000.0000.0000.000
15A15TYR0-0.0030.01411.579-0.059-0.0590.0000.0000.0000.000
16A16GLY00.0730.0538.491-0.192-0.1920.0000.0000.0000.000
17A17VAL0-0.073-0.0287.9890.3390.3390.0000.0000.0000.000
18A18VAL00.008-0.0022.919-2.027-0.7980.606-0.347-1.4870.001
19A19TYR00.0350.0115.6011.0871.0870.0000.0000.0000.000
20A20LYS10.8540.9443.408-1.636-0.8460.013-0.133-0.6700.001
21A21ALA0-0.001-0.0106.158-0.374-0.3740.0000.0000.0000.000
22A22ARG10.7870.8909.323-0.118-0.1180.0000.0000.0000.000
23A23ASN00.0000.01411.2810.0350.0350.0000.0000.0000.000
24A24LYS10.8800.95912.670-0.007-0.0070.0000.0000.0000.000
25A25LEU00.0000.03316.3350.0230.0230.0000.0000.0000.000
26A26THR00.0100.01913.7800.0470.0470.0000.0000.0000.000
27A27GLY00.0670.07615.5410.0030.0030.0000.0000.0000.000
28A28GLU-1-0.679-0.67210.649-0.597-0.5970.0000.0000.0000.000
29A29VAL00.0260.0307.6050.0520.0520.0000.0000.0000.000
30A30VAL0-0.0110.0235.774-0.236-0.2360.0000.0000.0000.000
31A31ALA0-0.0010.0012.449-0.3240.6672.307-0.956-2.3420.003
32A32LEU0-0.007-0.0144.326-1.281-1.0970.000-0.021-0.1630.000
33A33LYS10.7920.8952.7320.6341.3840.123-0.139-0.7340.000
34A34LYS10.8320.9285.678-0.828-0.8280.0000.0000.0000.000
35A35ILE00.005-0.0077.1970.1290.1290.0000.0000.0000.000
36A36ARG10.8190.85710.508-0.335-0.3350.0000.0000.0000.000
37A37LEU00.0270.02014.0550.0360.0360.0000.0000.0000.000
38A38ASP-1-0.741-0.71916.9550.2020.2020.0000.0000.0000.000
39A39THR00.0540.07617.360-0.020-0.0200.0000.0000.0000.000
40A40GLU-1-0.681-0.70019.3410.2610.2610.0000.0000.0000.000
41A41THR00.0820.08420.851-0.014-0.0140.0000.0000.0000.000
42A42GLU-1-0.688-0.61222.1380.0380.0380.0000.0000.0000.000
43A43GLY00.0480.04419.7460.0030.0030.0000.0000.0000.000
44A44VAL0-0.0160.04214.0680.0020.0020.0000.0000.0000.000
45A45PRO00.0360.03317.234-0.008-0.0080.0000.0000.0000.000
46A46SER0-0.0060.00217.864-0.038-0.0380.0000.0000.0000.000
47A47THR00.001-0.03319.377-0.028-0.0280.0000.0000.0000.000
48A48ALA00.0210.03014.067-0.032-0.0320.0000.0000.0000.000
49A49ILE00.023-0.00313.850-0.077-0.0770.0000.0000.0000.000
50A50ARG10.7740.88714.4260.1840.1840.0000.0000.0000.000
51A51GLU-1-0.734-0.74913.958-0.301-0.3010.0000.0000.0000.000
52A52ILE0-0.009-0.0048.265-0.084-0.0840.0000.0000.0000.000
53A53SER00.0620.04611.428-0.134-0.1340.0000.0000.0000.000
54A54LEU0-0.0020.02712.274-0.034-0.0340.0000.0000.0000.000
55A55LEU0-0.040-0.0207.0420.0030.0030.0000.0000.0000.000
56A56LYS10.8070.91310.7930.6640.6640.0000.0000.0000.000
57A57GLU-1-0.639-0.60012.985-0.365-0.3650.0000.0000.0000.000
58A58LEU00.0040.01512.7730.0390.0390.0000.0000.0000.000
59A59ASN0-0.065-0.00211.3470.0210.0210.0000.0000.0000.000
60A60HIS00.1250.07711.6090.0570.0570.0000.0000.0000.000
61A61PRO0-0.0020.01211.435-0.128-0.1280.0000.0000.0000.000
62A62ASN0-0.008-0.00611.036-0.074-0.0740.0000.0000.0000.000
63A63ILE0-0.020-0.0047.6860.0830.0830.0000.0000.0000.000
64A64VAL00.0140.0362.527-1.270-0.3790.942-0.327-1.5060.000
65A65LYS10.8840.9635.7070.8450.8450.0000.0000.0000.000
66A66LEU00.0040.0186.067-0.874-0.8740.0000.0000.0000.000
67A67LEU0-0.065-0.0137.1810.4490.4490.0000.0000.0000.000
68A68ASP-1-0.686-0.7539.161-0.281-0.2810.0000.0000.0000.000
69A69VAL00.024-0.0019.469-0.254-0.2540.0000.0000.0000.000
70A70ILE00.0050.04511.7940.1140.1140.0000.0000.0000.000
71A71HIS00.001-0.00713.559-0.065-0.0650.0000.0000.0000.000
72A72THR0-0.0020.05215.9420.0340.0340.0000.0000.0000.000
73A73GLU-1-0.647-0.58017.1190.1170.1170.0000.0000.0000.000
74A74ASN00.0550.09619.0140.0210.0210.0000.0000.0000.000
75A75LYS10.8170.90613.918-0.131-0.1310.0000.0000.0000.000
76A76LEU00.0400.04110.430-0.039-0.0390.0000.0000.0000.000
77A77TYR0-0.028-0.0519.7380.0130.0130.0000.0000.0000.000
78A78LEU00.0390.0146.193-0.090-0.0900.0000.0000.0000.000
79A79VAL00.0080.0045.8850.1190.1190.0000.0000.0000.000
80A80PHE00.0400.0312.531-3.272-0.9911.621-0.792-3.110-0.008
81A81GLU-1-0.625-0.7133.994-1.401-0.6860.000-0.387-0.328-0.001
82A82PHE0-0.0100.0101.884-18.940-16.42212.156-5.881-8.793-0.036
83A83LEU0-0.002-0.0081.951-7.576-12.35712.126-2.888-4.4560.029
84A84HIS00.0260.0701.810-22.342-22.16510.106-5.061-5.222-0.058
85A85GLN00.0350.0352.564-4.314-1.8752.743-1.329-3.852-0.011
86A86ASP-1-0.692-0.7252.590-2.579-2.6393.0690.075-3.083-0.010
87A87LEU00.0400.0453.357-0.0030.0200.0340.162-0.2190.000
88A88LYS10.8290.9326.765-0.904-0.9040.0000.0000.0000.000
89A89LYS10.9100.9666.482-0.091-0.0910.0000.0000.0000.000
90A90PHE00.0270.0087.6440.1070.1070.0000.0000.0000.000
91A91MET0-0.0150.0239.5540.1170.1170.0000.0000.0000.000
92A92ASP-1-0.625-0.59311.7040.2060.2060.0000.0000.0000.000
93A93ALA00.0100.02411.7490.0340.0340.0000.0000.0000.000
94A94SER00.000-0.01813.1780.0090.0090.0000.0000.0000.000
95A95ALA0-0.016-0.00215.3690.0130.0130.0000.0000.0000.000
96A96LEU0-0.041-0.00318.0000.0090.0090.0000.0000.0000.000
97A97THR00.0290.04619.6590.0030.0030.0000.0000.0000.000
98A98GLY00.0310.04419.3680.0000.0000.0000.0000.0000.000
99A99ILE0-0.003-0.00514.620-0.037-0.0370.0000.0000.0000.000
100A100PRO00.0140.02818.0830.0270.0270.0000.0000.0000.000
101A101LEU00.005-0.00619.663-0.031-0.0310.0000.0000.0000.000
102A102PRO00.0070.01021.397-0.011-0.0110.0000.0000.0000.000
103A103LEU00.0130.03513.916-0.013-0.0130.0000.0000.0000.000
104A104ILE00.0360.02417.000-0.028-0.0280.0000.0000.0000.000
105A105LYS10.7600.84518.2830.1760.1760.0000.0000.0000.000
106A106SER00.011-0.01217.1420.0020.0020.0000.0000.0000.000
107A107TYR0-0.002-0.02611.166-0.018-0.0180.0000.0000.0000.000
108A108LEU0-0.021-0.00415.7380.0060.0060.0000.0000.0000.000
109A109PHE00.0080.00718.2560.0080.0080.0000.0000.0000.000
110A110GLN00.0330.04814.558-0.071-0.0710.0000.0000.0000.000
111A111LEU00.020-0.00511.492-0.014-0.0140.0000.0000.0000.000
112A112LEU0-0.0160.00314.8180.0060.0060.0000.0000.0000.000
113A113GLN00.0560.07517.0320.0010.0010.0000.0000.0000.000
114A114GLY00.0030.04013.480-0.021-0.0210.0000.0000.0000.000
115A115LEU0-0.044-0.01813.581-0.007-0.0070.0000.0000.0000.000
116A116ALA00.0290.01515.4050.0150.0150.0000.0000.0000.000
117A117PHE0-0.0060.01414.9580.0170.0170.0000.0000.0000.000
118A118CYS00.0480.02713.6050.0000.0000.0000.0000.0000.000
119A119HIS00.0310.04916.2000.0230.0230.0000.0000.0000.000
120A120SER00.004-0.01119.4050.0320.0320.0000.0000.0000.000
121A121HIS0-0.0320.06117.1290.0360.0360.0000.0000.0000.000
122A122ARG10.7890.89819.9530.1780.1780.0000.0000.0000.000
123A123VAL00.0420.05513.8060.0180.0180.0000.0000.0000.000
124A124LEU0-0.041-0.02016.0130.0100.0100.0000.0000.0000.000
125A125HIS00.0630.0648.997-0.092-0.0920.0000.0000.0000.000
126A126ARG10.8610.89613.863-0.049-0.0490.0000.0000.0000.000
127A127ASP-1-0.740-0.69712.2600.5440.5440.0000.0000.0000.000
128A128LEU0-0.0130.01711.5490.1120.1120.0000.0000.0000.000
129A129LYS10.8930.94411.120-0.790-0.7900.0000.0000.0000.000
130A130PRO00.0400.0199.5800.2030.2030.0000.0000.0000.000
131A131GLN00.0250.0086.896-0.244-0.2440.0000.0000.0000.000
132A132ASN0-0.071-0.0465.8351.5801.5800.0000.0000.0000.000
133A133LEU00.0290.0266.265-0.374-0.3740.0000.0000.0000.000
134A134LEU0-0.0070.0022.659-2.785-0.8555.338-1.314-5.9540.005
135A135ILE00.0190.0154.9600.3580.3580.0000.0000.0000.000
136A136ASN00.0020.0015.126-2.358-2.225-0.001-0.003-0.1290.000
137A137THR00.0140.0177.5850.3020.3020.0000.0000.0000.000
138A138GLU-1-0.651-0.63410.026-0.449-0.4490.0000.0000.0000.000
139A139GLY00.0470.04412.0070.1360.1360.0000.0000.0000.000
140A140ALA00.0060.02410.0490.0330.0330.0000.0000.0000.000
141A141ILE0-0.0250.0059.509-0.171-0.1710.0000.0000.0000.000
142A142LYS10.7920.9226.9301.1531.1530.0000.0000.0000.000
143A143LEU00.0160.0177.5390.1720.1720.0000.0000.0000.000
144A144ALA00.011-0.0022.624-0.976-0.5310.379-0.186-0.6380.000
145A145ASP-1-0.734-0.7114.4280.3680.519-0.001-0.021-0.1300.000
146A146PHE00.1050.0746.1180.2700.2700.0000.0000.0000.000
147A147GLY00.0040.0357.9760.0830.0830.0000.0000.0000.000
148A148LEU00.0350.0198.2260.0260.0260.0000.0000.0000.000
149A149ALA0-0.0060.02711.6960.1050.1050.0000.0000.0000.000
150A150ARG10.8520.90513.5780.2790.2790.0000.0000.0000.000
151A151ALA0-0.0200.01614.0880.0100.0100.0000.0000.0000.000
152A152PHE00.0420.04011.8220.0000.0000.0000.0000.0000.000
153A153GLY00.0570.05716.4520.0300.0300.0000.0000.0000.000
154A154VAL00.0290.03415.755-0.012-0.0120.0000.0000.0000.000
155A155PRO0-0.0590.01912.9870.0030.0030.0000.0000.0000.000
156A156VAL00.0100.01416.323-0.004-0.0040.0000.0000.0000.000
157A157ARG10.8500.92918.817-0.301-0.3010.0000.0000.0000.000
158A158THR0-0.018-0.00614.755-0.003-0.0030.0000.0000.0000.000
159A159TYR0-0.028-0.03913.009-0.022-0.0220.0000.0000.0000.000
160A160THR0-0.019-0.02613.625-0.051-0.0510.0000.0000.0000.000
161A161HIS00.0670.09616.282-0.029-0.0290.0000.0000.0000.000
162A162GLU-1-0.671-0.64017.5440.4540.4540.0000.0000.0000.000
163A163VAL00.008-0.00219.3720.0270.0270.0000.0000.0000.000
164A164VAL00.0070.02715.8490.0380.0380.0000.0000.0000.000
165A165THR00.0160.01816.109-0.043-0.0430.0000.0000.0000.000
166A166LEU00.0000.01118.2800.0120.0120.0000.0000.0000.000
167A167TRP0-0.032-0.01014.934-0.022-0.0220.0000.0000.0000.000
168A168TYR0-0.007-0.02114.125-0.013-0.0130.0000.0000.0000.000
169A169ARG10.7960.89315.601-0.291-0.2910.0000.0000.0000.000
170A170ALA00.0220.01720.495-0.009-0.0090.0000.0000.0000.000
171A171PRO00.033-0.00323.1460.0090.0090.0000.0000.0000.000
172A172GLU-1-0.677-0.78524.846-0.007-0.0070.0000.0000.0000.000
173A173ILE0-0.054-0.01620.517-0.002-0.0020.0000.0000.0000.000
174A174LEU0-0.0250.01723.5210.0080.0080.0000.0000.0000.000
175A175LEU0-0.0140.02426.6230.0040.0040.0000.0000.0000.000
176A176GLY00.0510.02128.127-0.009-0.0090.0000.0000.0000.000
177A177CYS0-0.0360.01926.695-0.010-0.0100.0000.0000.0000.000
178A178LYS10.8540.94024.874-0.014-0.0140.0000.0000.0000.000
179A179TYR00.0190.01024.204-0.006-0.0060.0000.0000.0000.000
180A180TYR00.0480.06221.015-0.002-0.0020.0000.0000.0000.000
181A181SER00.0520.05423.536-0.010-0.0100.0000.0000.0000.000
182A182THR00.0590.03119.3850.0130.0130.0000.0000.0000.000
183A183ALA0-0.037-0.00320.0050.0030.0030.0000.0000.0000.000
184A184VAL0-0.0070.01118.4110.0120.0120.0000.0000.0000.000
185A185ASP-1-0.662-0.74815.819-0.069-0.0690.0000.0000.0000.000
186A186ILE0-0.083-0.02017.593-0.002-0.0020.0000.0000.0000.000
187A187TRP00.0350.02220.301-0.009-0.0090.0000.0000.0000.000
188A188SER00.007-0.00616.3590.0040.0040.0000.0000.0000.000
189A189LEU00.0080.00615.6640.0140.0140.0000.0000.0000.000
190A190GLY00.0600.02617.933-0.017-0.0170.0000.0000.0000.000
191A191CYS0-0.053-0.01518.6200.0020.0020.0000.0000.0000.000
192A192ILE00.0270.01412.8040.0060.0060.0000.0000.0000.000
193A193PHE0-0.028-0.02016.572-0.025-0.0250.0000.0000.0000.000
194A194ALA00.0770.02719.270-0.007-0.0070.0000.0000.0000.000
195A195GLU-1-0.725-0.72915.8250.1400.1400.0000.0000.0000.000
196A196MET0-0.0290.00213.353-0.018-0.0180.0000.0000.0000.000
197A197VAL0-0.0130.02518.081-0.022-0.0220.0000.0000.0000.000
198A198THR00.003-0.00720.9430.0110.0110.0000.0000.0000.000
199A199ARG10.8070.92118.4290.0650.0650.0000.0000.0000.000
200A200ARG10.8540.93418.705-0.028-0.0280.0000.0000.0000.000
201A201ALA00.0080.02318.681-0.022-0.0220.0000.0000.0000.000
202A202LEU00.0490.07119.983-0.009-0.0090.0000.0000.0000.000
203A203PHE0-0.002-0.00122.032-0.005-0.0050.0000.0000.0000.000
204A204PRO00.0370.05421.5620.0240.0240.0000.0000.0000.000
205A205GLY00.0810.03521.879-0.020-0.0200.0000.0000.0000.000
206A206ASP-1-0.687-0.70621.1650.2710.2710.0000.0000.0000.000
207A207SER00.0710.10422.5850.0140.0140.0000.0000.0000.000
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