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: 433MN

Calculation Name: 4FKI-AB-MD329-md3_38ns

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 2617
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -18342185.461919
FMO2-HF: Nuclear repulsion 18047247.274611
FMO2-HF: Total energy -294938.187308
FMO2-MP2: Total energy -295746.665272


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.
-70.329740-54.11200360.667092-22.576618-54.3082120.085022


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.
-108.707-87.7100.925-43.971-77.961-0.02
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 : -0.020 / q_NPA : -0.003
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].
1A1MET10.7560.89510.9030.2390.2390.0000.0000.0000.000
2A2GLU-1-0.611-0.68315.2290.0230.0230.0000.0000.0000.000
3A3ASN00.0490.06913.7810.1340.1340.0000.0000.0000.000
4A4PHE00.0150.00310.264-0.089-0.0890.0000.0000.0000.000
5A5GLN00.0310.06512.0910.1870.1870.0000.0000.0000.000
6A6LYS10.8290.92310.308-1.253-1.2530.0000.0000.0000.000
7A7VAL00.0150.0298.486-0.092-0.0920.0000.0000.0000.000
8A8GLU-1-0.617-0.5755.2872.0322.172-0.001-0.003-0.1360.000
9A9LYS10.8570.9515.974-2.626-2.6260.0000.0000.0000.000
10A10ILE0-0.0020.0412.715-5.077-0.8439.155-2.794-10.5950.022
11A11GLY00.0940.0542.647-1.247-0.7792.455-0.047-2.876-0.015
12A12GLU-1-0.742-0.7505.2441.2031.311-0.001-0.006-0.1020.000
13A13GLY00.0820.0667.8980.3470.3470.0000.0000.0000.000
14A14THR0-0.020-0.0228.934-0.115-0.1150.0000.0000.0000.000
15A15TYR00.0680.03110.194-0.061-0.0610.0000.0000.0000.000
16A16GLY00.024-0.0048.034-0.224-0.2240.0000.0000.0000.000
17A17VAL0-0.088-0.0397.5740.3940.3940.0000.0000.0000.000
18A18VAL00.0330.0262.420-2.204-1.4291.975-0.518-2.2320.001
19A19TYR00.006-0.0125.2421.1771.303-0.001-0.004-0.1210.000
20A20LYS10.8830.9594.792-0.660-0.329-0.001-0.008-0.3220.000
21A21ALA00.017-0.0077.231-0.007-0.0070.0000.0000.0000.000
22A22ARG10.8470.9099.414-0.292-0.2920.0000.0000.0000.000
23A23ASN0-0.026-0.01412.0480.1200.1200.0000.0000.0000.000
24A24LYS10.8510.93314.1320.1700.1700.0000.0000.0000.000
25A25LEU0-0.0290.05617.0760.0670.0670.0000.0000.0000.000
26A26THR0-0.013-0.00916.1920.0260.0260.0000.0000.0000.000
27A27GLY00.1580.11515.415-0.024-0.0240.0000.0000.0000.000
28A28GLU-1-0.702-0.62812.203-0.790-0.7900.0000.0000.0000.000
29A29VAL0-0.0150.0097.843-0.005-0.0050.0000.0000.0000.000
30A30VAL00.0040.0036.148-0.332-0.3320.0000.0000.0000.000
31A31ALA00.0030.0182.429-0.1120.7483.244-1.245-2.8590.003
32A32LEU0-0.020-0.0103.929-2.394-1.9380.004-0.109-0.3510.000
33A33LYS10.8050.8802.9740.4871.2920.096-0.173-0.7280.000
34A34LYS10.8280.9265.061-0.697-0.670-0.001-0.003-0.0240.000
35A35ILE00.0270.0087.8290.1990.1990.0000.0000.0000.000
36A36ARG10.8000.88410.071-0.433-0.4330.0000.0000.0000.000
37A37LEU0-0.049-0.00913.653-0.073-0.0730.0000.0000.0000.000
38A38ASP-1-0.658-0.69815.8760.1110.1110.0000.0000.0000.000
39A39THR00.0100.02317.8830.0360.0360.0000.0000.0000.000
40A40GLU-1-0.633-0.54920.6080.1340.1340.0000.0000.0000.000
41A41THR00.0240.07422.7410.0200.0200.0000.0000.0000.000
42A42GLU-1-0.657-0.59519.1640.2380.2380.0000.0000.0000.000
43A43GLY00.0250.04018.3230.0110.0110.0000.0000.0000.000
44A44VAL00.0190.03916.0780.0030.0030.0000.0000.0000.000
45A45PRO00.0570.06319.377-0.014-0.0140.0000.0000.0000.000
46A46SER0-0.001-0.04419.794-0.011-0.0110.0000.0000.0000.000
47A47THR0-0.055-0.05320.278-0.036-0.0360.0000.0000.0000.000
48A48ALA00.0450.01715.661-0.030-0.0300.0000.0000.0000.000
49A49ILE0-0.023-0.00615.578-0.060-0.0600.0000.0000.0000.000
50A50ARG10.7990.86715.6360.1290.1290.0000.0000.0000.000
51A51GLU-1-0.740-0.80414.010-0.316-0.3160.0000.0000.0000.000
52A52ILE00.0430.0459.542-0.078-0.0780.0000.0000.0000.000
53A53SER0-0.0030.00111.295-0.161-0.1610.0000.0000.0000.000
54A54LEU0-0.053-0.01113.071-0.072-0.0720.0000.0000.0000.000
55A55LEU00.0090.0056.982-0.007-0.0070.0000.0000.0000.000
56A56LYS10.8840.98810.7700.7580.7580.0000.0000.0000.000
57A57GLU-1-0.669-0.62213.110-0.459-0.4590.0000.0000.0000.000
58A58LEU0-0.0010.03211.3850.0360.0360.0000.0000.0000.000
59A59ASN0-0.0190.00511.416-0.153-0.1530.0000.0000.0000.000
60A60HIS00.0530.04411.5880.0950.0950.0000.0000.0000.000
61A61PRO00.0180.01111.644-0.168-0.1680.0000.0000.0000.000
62A62ASN0-0.0060.04011.106-0.031-0.0310.0000.0000.0000.000
63A63ILE0-0.035-0.0107.4950.1520.1520.0000.0000.0000.000
64A64VAL0-0.0050.0112.371-0.972-0.6701.885-0.468-1.7200.000
65A65LYS10.8220.9175.6592.0642.0640.0000.0000.0000.000
66A66LEU00.0010.0106.154-1.200-1.2000.0000.0000.0000.000
67A67LEU0-0.0040.0197.2160.5470.5470.0000.0000.0000.000
68A68ASP-1-0.680-0.6658.604-0.551-0.5510.0000.0000.0000.000
69A69VAL00.0160.0258.932-0.345-0.3450.0000.0000.0000.000
70A70ILE00.0030.02111.0070.1360.1360.0000.0000.0000.000
71A71HIS0-0.0210.00413.412-0.010-0.0100.0000.0000.0000.000
72A72THR00.0860.04915.8110.0140.0140.0000.0000.0000.000
73A73GLU-1-0.700-0.62418.128-0.043-0.0430.0000.0000.0000.000
74A74ASN00.0400.03319.9650.0130.0130.0000.0000.0000.000
75A75LYS10.8360.96115.1730.0600.0600.0000.0000.0000.000
76A76LEU00.0200.03310.709-0.069-0.0690.0000.0000.0000.000
77A77TYR0-0.018-0.0179.3020.1660.1660.0000.0000.0000.000
78A78LEU0-0.014-0.0105.8690.0550.0550.0000.0000.0000.000
79A79VAL0-0.003-0.0045.456-0.133-0.1330.0000.0000.0000.000
80A80PHE00.0240.0052.545-3.847-0.7981.400-1.083-3.367-0.012
81A81GLU-1-0.650-0.7603.648-2.671-1.8040.002-0.459-0.410-0.002
82A82PHE0-0.014-0.0031.803-17.381-17.69910.778-4.796-5.663-0.041
83A83LEU00.0140.0032.035-4.812-7.76510.886-3.274-4.6580.032
84A84HIS00.0300.0391.820-23.130-23.89710.772-4.623-5.382-0.064
85A85GLN00.0370.0282.783-1.5880.6931.035-0.805-2.511-0.005
86A86ASP-1-0.660-0.7352.214-2.546-0.6472.409-0.709-3.599-0.012
87A87LEU00.0360.0033.4760.3390.5300.0290.064-0.2840.000
88A88LYS10.8480.9476.556-1.171-1.1710.0000.0000.0000.000
89A89LYS10.8550.9124.164-2.113-1.8030.000-0.026-0.2830.000
90A90PHE0-0.0070.0077.0010.0460.0460.0000.0000.0000.000
91A91MET0-0.017-0.0048.7670.0550.0550.0000.0000.0000.000
92A92ASP-1-0.710-0.7099.0121.0541.0540.0000.0000.0000.000
93A93ALA00.0070.0149.6820.0590.0590.0000.0000.0000.000
94A94SER0-0.036-0.00211.696-0.096-0.0960.0000.0000.0000.000
95A95ALA0-0.026-0.00814.760-0.023-0.0230.0000.0000.0000.000
96A96LEU00.0100.02516.465-0.002-0.0020.0000.0000.0000.000
97A97THR0-0.007-0.01518.934-0.014-0.0140.0000.0000.0000.000
98A98GLY00.0730.07417.8770.0010.0010.0000.0000.0000.000
99A99ILE0-0.088-0.03014.380-0.036-0.0360.0000.0000.0000.000
100A100PRO00.0030.01517.2690.0350.0350.0000.0000.0000.000
101A101LEU00.0300.02018.656-0.033-0.0330.0000.0000.0000.000
102A102PRO00.002-0.00420.491-0.012-0.0120.0000.0000.0000.000
103A103LEU00.0370.03213.974-0.029-0.0290.0000.0000.0000.000
104A104ILE00.0000.01316.354-0.039-0.0390.0000.0000.0000.000
105A105LYS10.7720.89517.4020.1730.1730.0000.0000.0000.000
106A106SER00.020-0.02016.615-0.006-0.0060.0000.0000.0000.000
107A107TYR0-0.004-0.04011.219-0.078-0.0780.0000.0000.0000.000
108A108LEU0-0.013-0.01015.0650.0050.0050.0000.0000.0000.000
109A109PHE00.0280.01917.5030.0080.0080.0000.0000.0000.000
110A110GLN00.008-0.01914.171-0.084-0.0840.0000.0000.0000.000
111A111LEU00.0200.01810.695-0.025-0.0250.0000.0000.0000.000
112A112LEU00.0040.01414.0940.0030.0030.0000.0000.0000.000
113A113GLN00.0390.04216.699-0.044-0.0440.0000.0000.0000.000
114A114GLY00.0520.03412.990-0.022-0.0220.0000.0000.0000.000
115A115LEU0-0.032-0.01813.959-0.001-0.0010.0000.0000.0000.000
116A116ALA00.0530.01015.0520.0190.0190.0000.0000.0000.000
117A117PHE0-0.0240.02814.8240.0270.0270.0000.0000.0000.000
118A118CYS0-0.052-0.02813.174-0.016-0.0160.0000.0000.0000.000
119A119HIS00.006-0.01715.7810.0120.0120.0000.0000.0000.000
120A120SER00.0020.03019.0790.0300.0300.0000.0000.0000.000
121A121HIS00.0370.05916.2870.0450.0450.0000.0000.0000.000
122A122ARG10.8270.92219.3870.2230.2230.0000.0000.0000.000
123A123VAL00.0240.05215.0400.0230.0230.0000.0000.0000.000
124A124LEU00.009-0.00716.466-0.011-0.0110.0000.0000.0000.000
125A125HIS00.0490.0489.016-0.079-0.0790.0000.0000.0000.000
126A126ARG10.8250.91214.105-0.119-0.1190.0000.0000.0000.000
127A127ASP-1-0.672-0.68012.3570.7000.7000.0000.0000.0000.000
128A128LEU00.0290.05111.3410.1430.1430.0000.0000.0000.000
129A129LYS10.8670.93810.294-1.135-1.1350.0000.0000.0000.000
130A130PRO00.0190.00310.0890.1300.1300.0000.0000.0000.000
131A131GLN00.0440.0307.301-0.079-0.0790.0000.0000.0000.000
132A132ASN0-0.090-0.0346.2841.0721.0720.0000.0000.0000.000
133A133LEU0-0.0010.0216.686-0.510-0.5100.0000.0000.0000.000
134A134LEU00.005-0.0012.388-3.753-1.0864.493-1.398-5.7620.009
135A135ILE00.0270.0104.8930.3620.3620.0000.0000.0000.000
136A136ASN00.0380.0185.387-1.543-1.5430.0000.0000.0000.000
137A137THR0-0.043-0.0257.8660.1410.1410.0000.0000.0000.000
138A138GLU-1-0.674-0.63110.244-0.729-0.7290.0000.0000.0000.000
139A139GLY00.0380.04511.7970.1690.1690.0000.0000.0000.000
140A140ALA00.0120.05011.1460.1410.1410.0000.0000.0000.000
141A141ILE0-0.034-0.0189.291-0.227-0.2270.0000.0000.0000.000
142A142LYS10.7060.8536.4121.8191.8190.0000.0000.0000.000
143A143LEU00.0330.0187.5040.3040.3040.0000.0000.0000.000
144A144ALA00.0300.0083.223-0.891-0.5290.052-0.090-0.3230.000
145A145ASP-1-0.774-0.7754.9901.1661.1660.0000.0000.0000.000
146A146PHE00.0270.0296.6910.1490.1490.0000.0000.0000.000
147A147GLY00.0680.0559.478-0.102-0.1020.0000.0000.0000.000
148A148LEU00.0450.0459.792-0.037-0.0370.0000.0000.0000.000
149A149ALA0-0.024-0.00313.5380.0110.0110.0000.0000.0000.000
150A150ARG10.7990.90716.7410.2720.2720.0000.0000.0000.000
151A151ALA00.0040.04117.5620.0070.0070.0000.0000.0000.000
152A152PHE00.0870.04613.4190.0050.0050.0000.0000.0000.000
153A153GLY00.0470.07517.5390.0450.0450.0000.0000.0000.000
154A154VAL0-0.0090.01017.6460.0160.0160.0000.0000.0000.000
155A155PRO00.0630.11115.755-0.021-0.0210.0000.0000.0000.000
156A156VAL00.0220.03919.0340.0060.0060.0000.0000.0000.000
157A157ARG10.8540.92618.262-0.463-0.4630.0000.0000.0000.000
158A158THR00.0070.03512.669-0.099-0.0990.0000.0000.0000.000
159A159TYR00.0210.04311.623-0.100-0.1000.0000.0000.0000.000
160A160THR0-0.074-0.01811.907-0.130-0.1300.0000.0000.0000.000
161A161HIS00.0090.01614.9470.0280.0280.0000.0000.0000.000
162A162GLU-1-0.620-0.60112.9231.4351.4350.0000.0000.0000.000
163A163VAL00.0190.01716.732-0.025-0.0250.0000.0000.0000.000
164A164VAL00.0180.04615.3570.1130.1130.0000.0000.0000.000
165A165THR00.001-0.02814.3440.0380.0380.0000.0000.0000.000
166A166LEU0-0.0340.02216.625-0.071-0.0710.0000.0000.0000.000
167A167TRP0-0.050-0.02415.799-0.025-0.0250.0000.0000.0000.000
168A168TYR0-0.050-0.06415.0440.0040.0040.0000.0000.0000.000
169A169ARG10.8800.96917.798-0.380-0.3800.0000.0000.0000.000
170A170ALA00.0610.03920.920-0.006-0.0060.0000.0000.0000.000
171A171PRO00.0520.01223.5400.0080.0080.0000.0000.0000.000
172A172GLU-1-0.698-0.78525.2210.0500.0500.0000.0000.0000.000
173A173ILE0-0.059-0.03020.771-0.003-0.0030.0000.0000.0000.000
174A174LEU0-0.0400.02624.0930.0250.0250.0000.0000.0000.000
175A175LEU00.0060.02426.7030.0050.0050.0000.0000.0000.000
176A176GLY00.0680.03727.328-0.012-0.0120.0000.0000.0000.000
177A177CYS0-0.0160.04227.157-0.011-0.0110.0000.0000.0000.000
178A178LYS10.8860.97026.325-0.014-0.0140.0000.0000.0000.000
179A179TYR00.0700.04926.042-0.014-0.0140.0000.0000.0000.000
180A180TYR00.0210.02019.943-0.010-0.0100.0000.0000.0000.000
181A181SER0-0.037-0.02223.525-0.017-0.0170.0000.0000.0000.000
182A182THR00.0580.02319.9880.0260.0260.0000.0000.0000.000
183A183ALA0-0.0120.01720.5390.0040.0040.0000.0000.0000.000
184A184VAL00.0230.02418.6380.0130.0130.0000.0000.0000.000
185A185ASP-1-0.703-0.78916.120-0.019-0.0190.0000.0000.0000.000
186A186ILE0-0.062-0.01717.5730.0060.0060.0000.0000.0000.000
187A187TRP00.0510.03120.182-0.008-0.0080.0000.0000.0000.000
188A188SER00.015-0.00716.5220.0010.0010.0000.0000.0000.000
189A189LEU0-0.0010.01214.8440.0360.0360.0000.0000.0000.000
190A190GLY00.0450.01117.481-0.008-0.0080.0000.0000.0000.000
191A191CYS0-0.025-0.01018.9050.0000.0000.0000.0000.0000.000
192A192ILE0-0.0170.01613.3900.0270.0270.0000.0000.0000.000
193A193PHE0-0.042-0.02516.206-0.024-0.0240.0000.0000.0000.000
194A194ALA00.0460.01618.439-0.008-0.0080.0000.0000.0000.000
195A195GLU-1-0.674-0.65414.7810.4950.4950.0000.0000.0000.000
196A196MET00.0010.01713.654-0.020-0.0200.0000.0000.0000.000
197A197VAL0-0.029-0.01216.173-0.031-0.0310.0000.0000.0000.000
198A198THR00.0310.02518.7330.0190.0190.0000.0000.0000.000
199A199ARG10.8260.88815.375-0.155-0.1550.0000.0000.0000.000
200A200ARG10.8650.94017.225-0.157-0.1570.0000.0000.0000.000
201A201ALA00.0010.02118.144-0.035-0.0350.0000.0000.0000.000
202A202LEU00.0290.01619.128-0.024-0.0240.0000.0000.0000.000
203A203PHE00.004-0.00621.619-0.023-0.0230.0000.0000.0000.000
204A204PRO00.0460.05421.1600.0260.0260.0000.0000.0000.000
205A205GLY00.1420.08922.045-0.041-0.0410.0000.0000.0000.000
206A206ASP-1-0.660-0.59822.0430.4060.4060.0000.0000.0000.000
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