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: Q119Y

Calculation Name: 4FKI-AB-MD329-md3_42ns

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 2639
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -18568758.995835
FMO2-HF: Nuclear repulsion 18272147.933856
FMO2-HF: Total energy -296611.061979
FMO2-MP2: Total energy -297424.152823


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.
-83.222806-62.50219668.455270-26.568969-62.6069110.054472


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.
-117.15-87.64397.55-44.712-82.344-0.03
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 : -0.028 / q_NPA : -0.014
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].
1A1MET10.8200.91310.005-0.105-0.1050.0000.0000.0000.000
2A2GLU-1-0.677-0.65513.0440.0410.0410.0000.0000.0000.000
3A3ASN0-0.0190.03013.0320.1670.1670.0000.0000.0000.000
4A4PHE00.0520.0419.479-0.026-0.0260.0000.0000.0000.000
5A5GLN00.0560.09910.9310.0020.0020.0000.0000.0000.000
6A6LYS10.8650.9529.027-0.883-0.8830.0000.0000.0000.000
7A7VAL00.0210.0436.294-0.194-0.1940.0000.0000.0000.000
8A8GLU-1-0.660-0.6002.6181.4712.6410.487-0.580-1.0770.006
9A9LYS10.8720.9265.835-1.245-1.2450.0000.0000.0000.000
10A10ILE0-0.037-0.0122.524-5.531-1.9089.823-2.958-10.4870.021
11A11GLY00.0520.0263.009-1.999-0.6800.170-0.079-1.410-0.006
12A12GLU-1-0.716-0.7175.5640.2630.295-0.001-0.004-0.0270.000
13A13GLY00.0470.0508.8880.0090.0090.0000.0000.0000.000
14A14THR0-0.054-0.0709.696-0.019-0.0190.0000.0000.0000.000
15A15TYR00.0120.02010.284-0.059-0.0590.0000.0000.0000.000
16A16GLY00.0380.0209.368-0.151-0.1510.0000.0000.0000.000
17A17VAL0-0.0360.0008.1810.2150.2150.0000.0000.0000.000
18A18VAL0-0.014-0.0082.430-1.426-1.2162.093-0.409-1.8940.000
19A19TYR00.0190.0024.5480.5760.747-0.001-0.009-0.1610.000
20A20LYS10.8960.9652.794-4.163-2.6650.238-0.520-1.2160.004
21A21ALA0-0.038-0.0336.263-0.537-0.5370.0000.0000.0000.000
22A22ARG10.7830.8568.688-0.478-0.4780.0000.0000.0000.000
23A23ASN00.0080.00011.2900.0390.0390.0000.0000.0000.000
24A24LYS10.8210.90412.576-0.044-0.0440.0000.0000.0000.000
25A25LEU00.0440.02716.1990.0150.0150.0000.0000.0000.000
26A26THR0-0.024-0.03513.4020.0260.0260.0000.0000.0000.000
27A27GLY00.0410.03714.839-0.008-0.0080.0000.0000.0000.000
28A28GLU-1-0.665-0.5529.752-0.898-0.8980.0000.0000.0000.000
29A29VAL0-0.0180.0076.5760.1080.1080.0000.0000.0000.000
30A30VAL00.0080.0115.352-0.323-0.3230.0000.0000.0000.000
31A31ALA0-0.0140.0032.3520.0411.2072.800-1.040-2.9270.004
32A32LEU0-0.017-0.0084.277-2.231-1.8390.003-0.054-0.3400.000
33A33LYS10.8350.9023.1750.7202.0950.212-0.324-1.2630.002
34A34LYS10.8440.9255.239-0.785-0.756-0.001-0.002-0.0260.000
35A35ILE00.0000.0037.6840.1930.1930.0000.0000.0000.000
36A36ARG10.7910.86710.810-0.142-0.1420.0000.0000.0000.000
37A37LEU0-0.034-0.01114.499-0.069-0.0690.0000.0000.0000.000
38A38ASP-1-0.694-0.71416.8910.0310.0310.0000.0000.0000.000
39A39THR00.0440.04018.9650.0140.0140.0000.0000.0000.000
40A40GLU-1-0.641-0.55821.4790.1330.1330.0000.0000.0000.000
41A41THR00.0420.04223.871-0.012-0.0120.0000.0000.0000.000
42A42GLU-1-0.661-0.63321.6730.1450.1450.0000.0000.0000.000
43A43GLY00.0250.06221.2030.0050.0050.0000.0000.0000.000
44A44VAL0-0.0250.02116.9950.0070.0070.0000.0000.0000.000
45A45PRO00.0790.06819.563-0.001-0.0010.0000.0000.0000.000
46A46SER00.0250.04220.319-0.019-0.0190.0000.0000.0000.000
47A47THR00.0350.02920.074-0.019-0.0190.0000.0000.0000.000
48A48ALA00.0170.02016.319-0.045-0.0450.0000.0000.0000.000
49A49ILE00.0070.00514.343-0.059-0.0590.0000.0000.0000.000
50A50ARG10.7970.87214.7620.2640.2640.0000.0000.0000.000
51A51GLU-1-0.731-0.78612.420-0.549-0.5490.0000.0000.0000.000
52A52ILE00.0490.0689.430-0.156-0.1560.0000.0000.0000.000
53A53SER0-0.004-0.01211.383-0.173-0.1730.0000.0000.0000.000
54A54LEU00.0060.03712.858-0.024-0.0240.0000.0000.0000.000
55A55LEU0-0.0090.0156.802-0.022-0.0220.0000.0000.0000.000
56A56LYS10.8600.96810.8290.7940.7940.0000.0000.0000.000
57A57GLU-1-0.662-0.59013.591-0.550-0.5500.0000.0000.0000.000
58A58LEU00.0050.04710.6620.0550.0550.0000.0000.0000.000
59A59ASN0-0.0130.00011.626-0.264-0.2640.0000.0000.0000.000
60A60HIS00.0500.03211.7810.1210.1210.0000.0000.0000.000
61A61PRO00.0480.03511.166-0.196-0.1960.0000.0000.0000.000
62A62ASN0-0.0110.01411.278-0.111-0.1110.0000.0000.0000.000
63A63ILE00.0070.0027.6050.1030.1030.0000.0000.0000.000
64A64VAL0-0.0210.0172.299-1.850-0.8151.675-0.547-2.1630.000
65A65LYS10.8760.9725.3731.4981.571-0.001-0.003-0.0680.000
66A66LEU0-0.0020.0105.407-1.408-1.4080.0000.0000.0000.000
67A67LEU00.0110.0216.8580.5830.5830.0000.0000.0000.000
68A68ASP-1-0.757-0.7518.311-0.343-0.3430.0000.0000.0000.000
69A69VAL00.0480.0258.518-0.250-0.2500.0000.0000.0000.000
70A70ILE0-0.0230.04110.7480.1200.1200.0000.0000.0000.000
71A71HIS00.0490.04813.0870.0160.0160.0000.0000.0000.000
72A72THR00.0130.00915.7470.0100.0100.0000.0000.0000.000
73A73GLU-1-0.659-0.64017.8500.0640.0640.0000.0000.0000.000
74A74ASN0-0.0180.01419.2820.0090.0090.0000.0000.0000.000
75A75LYS10.8620.98515.506-0.035-0.0350.0000.0000.0000.000
76A76LEU00.0250.01911.157-0.049-0.0490.0000.0000.0000.000
77A77TYR00.0220.0249.0140.1340.1340.0000.0000.0000.000
78A78LEU0-0.003-0.0035.426-0.028-0.0280.0000.0000.0000.000
79A79VAL00.0210.0134.729-0.0100.094-0.001-0.004-0.0990.000
80A80PHE00.0200.0002.372-4.208-1.8772.939-1.387-3.884-0.011
81A81GLU-1-0.662-0.7123.841-1.884-0.8400.001-0.527-0.517-0.002
82A82PHE0-0.047-0.0211.751-22.355-22.24216.670-7.498-9.285-0.038
83A83LEU00.0110.0122.071-6.584-9.2659.795-2.254-4.8600.032
84A84HIS0-0.0020.0241.847-20.935-19.8708.871-4.597-5.341-0.059
85A85GLN00.0590.0472.438-0.0272.2294.392-1.982-4.665-0.004
86A86ASP-1-0.671-0.7152.683-6.866-5.4322.260-0.144-3.550-0.017
87A87LEU00.0380.0053.6680.4760.7310.0260.002-0.2830.000
88A88LYS10.8710.9646.6590.0730.0730.0000.0000.0000.000
89A89LYS10.8440.9215.318-0.828-0.8280.0000.0000.0000.000
90A90PHE00.011-0.0027.1310.3030.3030.0000.0000.0000.000
91A91MET0-0.0120.0028.9600.1970.1970.0000.0000.0000.000
92A92ASP-1-0.689-0.6549.9940.3890.3890.0000.0000.0000.000
93A93ALA0-0.0080.00910.3680.1040.1040.0000.0000.0000.000
94A94SER00.0280.00312.5090.0120.0120.0000.0000.0000.000
95A95ALA00.0150.02515.051-0.012-0.0120.0000.0000.0000.000
96A96LEU00.0250.01716.660-0.012-0.0120.0000.0000.0000.000
97A97THR00.0100.02917.737-0.009-0.0090.0000.0000.0000.000
98A98GLY00.0090.05418.675-0.007-0.0070.0000.0000.0000.000
99A99ILE0-0.0020.02214.213-0.008-0.0080.0000.0000.0000.000
100A100PRO00.0800.07217.7220.0160.0160.0000.0000.0000.000
101A101LEU00.0190.00919.491-0.040-0.0400.0000.0000.0000.000
102A102PRO00.0540.03520.880-0.029-0.0290.0000.0000.0000.000
103A103LEU0-0.0120.01014.006-0.042-0.0420.0000.0000.0000.000
104A104ILE00.034-0.00416.481-0.063-0.0630.0000.0000.0000.000
105A105LYS10.7630.88617.7350.2050.2050.0000.0000.0000.000
106A106SER00.022-0.01216.731-0.021-0.0210.0000.0000.0000.000
107A107TYR0-0.007-0.01810.528-0.035-0.0350.0000.0000.0000.000
108A108LEU00.0230.01115.411-0.039-0.0390.0000.0000.0000.000
109A109PHE0-0.0010.01017.701-0.003-0.0030.0000.0000.0000.000
110A110GLN00.0550.03214.491-0.101-0.1010.0000.0000.0000.000
111A111LEU0-0.024-0.00912.148-0.053-0.0530.0000.0000.0000.000
112A112LEU00.0170.01415.579-0.015-0.0150.0000.0000.0000.000
113A113GLN0-0.0010.00217.335-0.038-0.0380.0000.0000.0000.000
114A114GLY00.0600.04213.774-0.016-0.0160.0000.0000.0000.000
115A115LEU0-0.023-0.01614.623-0.012-0.0120.0000.0000.0000.000
116A116ALA00.0400.00816.0110.0160.0160.0000.0000.0000.000
117A117PHE00.0090.05214.1920.0250.0250.0000.0000.0000.000
118A118CYS0-0.0070.01213.239-0.020-0.0200.0000.0000.0000.000
119A119HIS00.0920.07915.8500.0470.0470.0000.0000.0000.000
120A120SER0-0.0150.01019.2640.0450.0450.0000.0000.0000.000
121A121HIS00.0330.05016.8850.0370.0370.0000.0000.0000.000
122A122ARG10.7900.91519.2630.3050.3050.0000.0000.0000.000
123A123VAL0-0.0010.05814.9050.0260.0260.0000.0000.0000.000
124A124LEU0-0.005-0.00415.891-0.011-0.0110.0000.0000.0000.000
125A125HIS00.0040.0168.657-0.036-0.0360.0000.0000.0000.000
126A126ARG10.8280.88613.2780.1130.1130.0000.0000.0000.000
127A127ASP-1-0.600-0.64810.9550.2410.2410.0000.0000.0000.000
128A128LEU0-0.0380.00110.8890.0740.0740.0000.0000.0000.000
129A129LYS10.8240.91010.248-0.314-0.3140.0000.0000.0000.000
130A130PRO00.0800.0329.4550.0060.0060.0000.0000.0000.000
131A131GLN00.0350.0466.189-0.589-0.5890.0000.0000.0000.000
132A132ASN0-0.105-0.0325.7310.9370.9370.0000.0000.0000.000
133A133LEU00.0480.0386.565-0.224-0.2240.0000.0000.0000.000
134A134LEU0-0.0050.0152.795-4.293-2.2315.987-1.557-6.4920.012
135A135ILE00.0340.0144.7550.5290.710-0.001-0.004-0.1760.000
136A136ASN00.0460.0315.604-0.976-0.9760.0000.0000.0000.000
137A137THR0-0.027-0.0288.0140.0510.0510.0000.0000.0000.000
138A138GLU-1-0.649-0.60410.079-0.215-0.2150.0000.0000.0000.000
139A139GLY00.0990.08412.2030.1070.1070.0000.0000.0000.000
140A140ALA0-0.0350.01611.2720.0630.0630.0000.0000.0000.000
141A141ILE0-0.0090.0039.294-0.189-0.1890.0000.0000.0000.000
142A142LYS10.7730.9036.9581.9001.9000.0000.0000.0000.000
143A143LEU00.0290.0188.5490.1280.1280.0000.0000.0000.000
144A144ALA00.0300.0053.570-0.750-0.4110.018-0.074-0.2840.000
145A145ASP-1-0.706-0.7264.0490.6410.770-0.001-0.014-0.1140.000
146A146PHE00.0210.0295.8160.2450.2450.0000.0000.0000.000
147A147GLY00.1160.0818.583-0.102-0.1020.0000.0000.0000.000
148A148LEU00.0260.0469.0420.0330.0330.0000.0000.0000.000
149A149ALA00.0060.01612.4290.0360.0360.0000.0000.0000.000
150A150ARG10.7690.89015.6440.4950.4950.0000.0000.0000.000
151A151ALA00.0290.02416.6820.0140.0140.0000.0000.0000.000
152A152PHE00.0430.01213.1190.0310.0310.0000.0000.0000.000
153A153GLY00.0430.08116.8920.0470.0470.0000.0000.0000.000
154A154VAL0-0.037-0.02716.998-0.017-0.0170.0000.0000.0000.000
155A155PRO00.0630.06516.3530.0070.0070.0000.0000.0000.000
156A156VAL0-0.046-0.01818.1000.0200.0200.0000.0000.0000.000
157A157ARG10.8360.93318.032-0.257-0.2570.0000.0000.0000.000
158A158THR00.0120.01313.062-0.065-0.0650.0000.0000.0000.000
159A159TYR00.0450.01712.517-0.068-0.0680.0000.0000.0000.000
160A160THR0-0.024-0.01512.082-0.062-0.0620.0000.0000.0000.000
161A161HIS00.0700.07015.159-0.017-0.0170.0000.0000.0000.000
162A162GLU-1-0.660-0.62413.8700.5560.5560.0000.0000.0000.000
163A163VAL00.0310.02717.141-0.005-0.0050.0000.0000.0000.000
164A164VAL0-0.0070.01813.9340.0610.0610.0000.0000.0000.000
165A165THR00.0230.00913.719-0.024-0.0240.0000.0000.0000.000
166A166LEU0-0.0280.02616.040-0.044-0.0440.0000.0000.0000.000
167A167TRP0-0.024-0.01616.155-0.018-0.0180.0000.0000.0000.000
168A168TYR00.0040.00414.050-0.008-0.0080.0000.0000.0000.000
169A169ARG10.7960.88218.548-0.085-0.0850.0000.0000.0000.000
170A170ALA00.0430.02220.917-0.002-0.0020.0000.0000.0000.000
171A171PRO00.0360.01623.5080.0120.0120.0000.0000.0000.000
172A172GLU-1-0.722-0.82324.865-0.132-0.1320.0000.0000.0000.000
173A173ILE00.0180.00620.7280.0080.0080.0000.0000.0000.000
174A174LEU0-0.0180.02624.0940.0180.0180.0000.0000.0000.000
175A175LEU00.0230.02726.9200.0120.0120.0000.0000.0000.000
176A176GLY00.0590.02728.5940.0030.0030.0000.0000.0000.000
177A177CYS0-0.105-0.02926.934-0.002-0.0020.0000.0000.0000.000
178A178LYS10.8840.99626.2780.0930.0930.0000.0000.0000.000
179A179TYR0-0.019-0.03525.633-0.007-0.0070.0000.0000.0000.000
180A180TYR00.0260.01719.503-0.021-0.0210.0000.0000.0000.000
181A181SER00.0260.02223.091-0.019-0.0190.0000.0000.0000.000
182A182THR00.0970.02719.1870.0200.0200.0000.0000.0000.000
183A183ALA00.0390.04720.177-0.013-0.0130.0000.0000.0000.000
184A184VAL00.0270.00718.5550.0100.0100.0000.0000.0000.000
185A185ASP-1-0.747-0.78615.712-0.338-0.3380.0000.0000.0000.000
186A186ILE0-0.067-0.01518.000-0.010-0.0100.0000.0000.0000.000
187A187TRP00.0620.02720.7760.0000.0000.0000.0000.0000.000
188A188SER0-0.011-0.01916.6740.0040.0040.0000.0000.0000.000
189A189LEU0-0.004-0.00916.430-0.003-0.0030.0000.0000.0000.000
190A190GLY00.0500.02818.019-0.012-0.0120.0000.0000.0000.000
191A191CYS0-0.056-0.01518.4440.0190.0190.0000.0000.0000.000
192A192ILE00.0090.02612.7130.0100.0100.0000.0000.0000.000
193A193PHE0-0.029-0.01516.421-0.015-0.0150.0000.0000.0000.000
194A194ALA00.0560.01719.1060.0020.0020.0000.0000.0000.000
195A195GLU-1-0.721-0.72914.527-0.129-0.1290.0000.0000.0000.000
196A196MET0-0.016-0.01714.357-0.025-0.0250.0000.0000.0000.000
197A197VAL0-0.012-0.00316.6560.0020.0020.0000.0000.0000.000
198A198THR00.0230.03319.0010.0160.0160.0000.0000.0000.000
199A199ARG10.7910.90415.4000.1180.1180.0000.0000.0000.000
200A200ARG10.8400.91115.9880.0430.0430.0000.0000.0000.000
201A201ALA00.0290.02716.817-0.020-0.0200.0000.0000.0000.000
202A202LEU00.0580.03918.4220.0150.0150.0000.0000.0000.000
203A203PHE0-0.0070.01021.1140.0110.0110.0000.0000.0000.000
204A204PRO00.0660.04720.3650.0030.0030.0000.0000.0000.000
205A205GLY00.0300.02521.6390.0120.0120.0000.0000.0000.000
206A206ASP-1-0.687-0.65722.4630.1150.1150.0000.0000.0000.000
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