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: 666KZ

Calculation Name: 4FKG-AB-MD328-md1_48ns

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: 4-[(5-cyclopropyl-1h-pyrazol-3-yl)carbamoyl]benzoic acid

ligand 3-letter code: 4CK

PDB ID: 4FKG

Chain ID: AB

ChEMBL ID: CHEMBL301

UniProt ID: P24941

Base Structure: MD

Registration Date: 2022-02-22

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 2683
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge LIG=-1
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -18791936.077257
FMO2-HF: Nuclear repulsion 18492242.480769
FMO2-HF: Total energy -299693.596487
FMO2-MP2: Total energy -300514.707984


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.
-176.022681-157.38484357.420403-25.466786-50.5914540.017089


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.
-333.493-413.195262.115-106.542-75.8730.26
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 : -1 / q_Mulliken : -0.740 / q_NPA : -0.665
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].
1A1MET10.7510.90618.466-11.293-11.2930.0000.0000.0000.000
2A2GLU-1-0.631-0.67314.63315.23515.2350.0000.0000.0000.000
3A3ASN00.0500.05013.391-0.714-0.7140.0000.0000.0000.000
4A4PHE00.0380.01610.0940.4420.4420.0000.0000.0000.000
5A5GLN00.0730.11911.4400.3750.3750.0000.0000.0000.000
6A6LYS10.8020.9309.758-18.431-18.4310.0000.0000.0000.000
7A7VAL00.0130.0209.608-0.814-0.8140.0000.0000.0000.000
8A8GLU-1-0.674-0.5956.39548.19548.1950.0000.0000.0000.000
9A9LYS10.8200.9277.685-26.730-26.7300.0000.0000.0000.000
10A10ILE0-0.0210.0072.7990.0563.9243.942-1.600-6.2100.018
11A11GLY00.0890.0542.7164.6946.0660.734-0.710-1.395-0.008
12A12GLU-1-0.643-0.6765.17219.26919.336-0.001-0.006-0.0590.000
13A13GLY00.0360.0758.6751.2711.2710.0000.0000.0000.000
14A14THR0-0.023-0.0049.598-0.157-0.1570.0000.0000.0000.000
15A15TYR0-0.019-0.02510.176-0.707-0.7070.0000.0000.0000.000
16A16GLY00.0230.0097.504-0.764-0.7640.0000.0000.0000.000
17A17VAL0-0.027-0.0038.0391.2551.2550.0000.0000.0000.000
18A18VAL0-0.0110.0042.885-3.191-1.7920.646-0.376-1.6690.002
19A19TYR0-0.004-0.0305.8294.4834.4830.0000.0000.0000.000
20A20LYS10.8360.9294.464-43.317-42.933-0.001-0.011-0.3720.000
21A21ALA00.0080.0127.541-1.079-1.0790.0000.0000.0000.000
22A22ARG10.8910.9189.254-20.815-20.8150.0000.0000.0000.000
23A23ASN00.0160.04011.021-1.144-1.1440.0000.0000.0000.000
24A24LYS10.8980.94912.616-13.160-13.1600.0000.0000.0000.000
25A25LEU00.0100.04815.470-0.643-0.6430.0000.0000.0000.000
26A26THR0-0.038-0.00614.006-0.392-0.3920.0000.0000.0000.000
27A27GLY00.0800.04115.377-0.307-0.3070.0000.0000.0000.000
28A28GLU-1-0.708-0.6149.84119.57319.5730.0000.0000.0000.000
29A29VAL00.0090.0067.5280.0790.0790.0000.0000.0000.000
30A30VAL00.0220.0105.536-0.242-0.2420.0000.0000.0000.000
31A31ALA0-0.0040.0002.4741.1192.1832.779-1.088-2.7560.004
32A32LEU0-0.030-0.0164.221-3.302-3.0610.000-0.027-0.2140.000
33A33LYS10.7750.8592.856-18.338-17.6100.078-0.126-0.6800.000
34A34LYS10.8530.9385.670-17.163-17.1630.0000.0000.0000.000
35A35ILE00.0420.0067.9660.6750.6750.0000.0000.0000.000
36A36ARG10.7330.89310.498-19.351-19.3510.0000.0000.0000.000
37A37LEU00.0200.02012.675-0.326-0.3260.0000.0000.0000.000
38A38ASP-1-0.636-0.67715.58611.08711.0870.0000.0000.0000.000
39A39THR0-0.0150.02518.558-0.395-0.3950.0000.0000.0000.000
40A40GLU-1-0.639-0.62920.4818.5918.5910.0000.0000.0000.000
41A41THR00.1080.06120.8130.3070.3070.0000.0000.0000.000
42A42GLU-1-0.693-0.62617.64910.56810.5680.0000.0000.0000.000
43A43GLY00.0360.00216.2780.5470.5470.0000.0000.0000.000
44A44VAL0-0.0150.01414.2980.2180.2180.0000.0000.0000.000
45A45PRO00.0390.05017.677-0.270-0.2700.0000.0000.0000.000
46A46SER00.0720.02219.4860.2570.2570.0000.0000.0000.000
47A47THR0-0.039-0.00820.7740.1200.1200.0000.0000.0000.000
48A48ALA0-0.0010.01415.7850.1460.1460.0000.0000.0000.000
49A49ILE00.0390.02715.9120.2550.2550.0000.0000.0000.000
50A50ARG10.8380.93817.092-8.857-8.8570.0000.0000.0000.000
51A51GLU-1-0.658-0.65614.63910.50110.5010.0000.0000.0000.000
52A52ILE00.0200.02111.3040.2600.2600.0000.0000.0000.000
53A53SER00.0630.02213.1250.2470.2470.0000.0000.0000.000
54A54LEU0-0.0440.00414.659-0.098-0.0980.0000.0000.0000.000
55A55LEU0-0.034-0.0257.5280.1180.1180.0000.0000.0000.000
56A56LYS10.8590.93510.384-9.630-9.6300.0000.0000.0000.000
57A57GLU-1-0.618-0.59512.5539.6759.6750.0000.0000.0000.000
58A58LEU0-0.0480.01010.015-0.031-0.0310.0000.0000.0000.000
59A59ASN00.0050.0399.9310.3180.3180.0000.0000.0000.000
60A60HIS00.0730.07111.029-0.132-0.1320.0000.0000.0000.000
61A61PRO00.0160.02011.0710.7210.7210.0000.0000.0000.000
62A62ASN00.0210.03010.773-0.051-0.0510.0000.0000.0000.000
63A63ILE00.0050.0047.8350.6400.6400.0000.0000.0000.000
64A64VAL0-0.0420.0172.685-1.464-0.6300.489-0.220-1.1020.000
65A65LYS10.8910.9625.867-13.030-13.0300.0000.0000.0000.000
66A66LEU0-0.025-0.0116.5040.2520.2520.0000.0000.0000.000
67A67LEU00.0170.0227.103-0.441-0.4410.0000.0000.0000.000
68A68ASP-1-0.696-0.7228.92011.90111.9010.0000.0000.0000.000
69A69VAL0-0.0160.0039.2990.4180.4180.0000.0000.0000.000
70A70ILE00.0120.05010.825-0.466-0.4660.0000.0000.0000.000
71A71HIS00.0260.04913.3090.1830.1830.0000.0000.0000.000
72A72THR00.0750.07812.410-0.717-0.7170.0000.0000.0000.000
73A73GLU-1-0.683-0.73412.92418.07618.0760.0000.0000.0000.000
74A74ASN0-0.0060.05516.500-0.331-0.3310.0000.0000.0000.000
75A75LYS10.8430.94314.629-12.416-12.4160.0000.0000.0000.000
76A76LEU00.0370.04212.0030.3640.3640.0000.0000.0000.000
77A77TYR0-0.036-0.0457.9051.1631.1630.0000.0000.0000.000
78A78LEU0-0.0220.0066.341-0.671-0.6710.0000.0000.0000.000
79A79VAL00.0320.0175.9421.0721.0720.0000.0000.0000.000
80A80PHE00.028-0.0022.548-3.350-1.3361.427-0.832-2.609-0.007
81A81GLU-1-0.621-0.6724.11317.07717.9990.000-0.450-0.472-0.002
82A82PHE0-0.0170.0131.778-17.556-17.45814.806-6.670-8.233-0.044
83A83LEU00.0020.0091.933-8.932-13.95812.909-3.160-4.7230.028
84A84HIS00.007-0.0162.012-16.500-14.1976.227-3.437-5.093-0.055
85A85GLN00.0640.0922.526-0.9553.3613.057-2.482-4.8920.001
86A86ASP-1-0.693-0.7453.78443.17844.5300.031-0.157-1.2260.000
87A87LEU00.020-0.0075.688-0.1110.001-0.001-0.003-0.1070.000
88A88LYS10.7770.9048.044-25.766-25.7660.0000.0000.0000.000
89A89LYS10.8460.8941.903-106.018-107.0307.520-3.018-3.4900.041
90A90PHE00.0060.0267.312-1.635-1.6350.0000.0000.0000.000
91A91MET00.0210.0149.509-2.459-2.4590.0000.0000.0000.000
92A92ASP-1-0.715-0.7019.69726.85226.8520.0000.0000.0000.000
93A93ALA00.0320.0079.351-2.093-2.0930.0000.0000.0000.000
94A94SER00.0280.06411.478-1.653-1.6530.0000.0000.0000.000
95A95ALA00.002-0.00214.502-1.708-1.7080.0000.0000.0000.000
96A96LEU00.0200.04516.815-1.279-1.2790.0000.0000.0000.000
97A97THR00.0080.02416.422-0.777-0.7770.0000.0000.0000.000
98A98GLY00.0390.04917.920-1.083-1.0830.0000.0000.0000.000
99A99ILE00.0600.06215.2791.1661.1660.0000.0000.0000.000
100A100PRO00.0220.07518.408-0.788-0.7880.0000.0000.0000.000
101A101LEU00.0660.02420.9710.4870.4870.0000.0000.0000.000
102A102PRO0-0.0010.00822.4390.1670.1670.0000.0000.0000.000
103A103LEU0-0.0150.00614.9430.0170.0170.0000.0000.0000.000
104A104ILE0-0.023-0.01717.9650.2870.2870.0000.0000.0000.000
105A105LYS10.8300.91519.248-11.213-11.2130.0000.0000.0000.000
106A106SER00.016-0.00817.331-0.234-0.2340.0000.0000.0000.000
107A107TYR00.029-0.00912.2160.1430.1430.0000.0000.0000.000
108A108LEU00.0020.01115.599-0.121-0.1210.0000.0000.0000.000
109A109PHE00.008-0.00217.816-0.322-0.3220.0000.0000.0000.000
110A110GLN0-0.010-0.03313.969-0.152-0.1520.0000.0000.0000.000
111A111LEU00.0000.00511.5690.0370.0370.0000.0000.0000.000
112A112LEU0-0.021-0.01314.343-0.385-0.3850.0000.0000.0000.000
113A113GLN0-0.0140.01316.3210.0380.0380.0000.0000.0000.000
114A114GLY00.0640.03812.688-0.279-0.2790.0000.0000.0000.000
115A115LEU0-0.034-0.01713.644-0.294-0.2940.0000.0000.0000.000
116A116ALA00.0110.00915.077-0.426-0.4260.0000.0000.0000.000
117A117PHE00.0480.04214.514-0.465-0.4650.0000.0000.0000.000
118A118CYS0-0.0270.00012.334-0.217-0.2170.0000.0000.0000.000
119A119HIS00.0000.00515.003-0.663-0.6630.0000.0000.0000.000
120A120SER0-0.0100.00318.521-0.498-0.4980.0000.0000.0000.000
121A121HIS00.0200.04514.784-0.511-0.5110.0000.0000.0000.000
122A122ARG10.8090.92517.591-9.198-9.1980.0000.0000.0000.000
123A123VAL0-0.014-0.00212.799-0.020-0.0200.0000.0000.0000.000
124A124LEU00.0150.00815.9910.1230.1230.0000.0000.0000.000
125A125HIS00.0150.0489.305-0.649-0.6490.0000.0000.0000.000
126A126ARG10.8010.86414.152-11.544-11.5440.0000.0000.0000.000
127A127ASP-1-0.683-0.71613.83115.13815.1380.0000.0000.0000.000
128A128LEU0-0.0030.03011.4241.0361.0360.0000.0000.0000.000
129A129LYS10.8440.91611.288-17.809-17.8090.0000.0000.0000.000
130A130PRO00.0240.01310.3720.7650.7650.0000.0000.0000.000
131A131GLN00.0310.0504.055-0.324-0.151-0.001-0.013-0.1600.000
132A132ASN0-0.055-0.0115.4652.7742.7740.0000.0000.0000.000
133A133LEU00.0080.0156.355-2.039-2.0390.0000.0000.0000.000
134A134LEU00.0410.0242.482-1.1071.8332.706-0.959-4.6870.004
135A135ILE00.0250.0055.682-3.417-3.4170.0000.0000.0000.000
136A136ASN00.0880.0926.0111.5641.5640.0000.0000.0000.000
137A137THR0-0.018-0.0218.328-0.315-0.3150.0000.0000.0000.000
138A138GLU-1-0.639-0.70910.47219.07119.0710.0000.0000.0000.000
139A139GLY00.0190.07412.820-1.483-1.4830.0000.0000.0000.000
140A140ALA00.0470.07111.784-0.715-0.7150.0000.0000.0000.000
141A141ILE0-0.052-0.0299.7491.6481.6480.0000.0000.0000.000
142A142LYS10.7800.8756.397-18.529-18.5290.0000.0000.0000.000
143A143LEU0-0.028-0.0286.9881.7351.7350.0000.0000.0000.000
144A144ALA00.0410.0223.360-1.117-0.6290.073-0.121-0.4410.000
145A145ASP-1-0.648-0.7065.16718.41418.4140.0000.0000.0000.000
146A146PHE00.0370.0086.723-0.956-0.9560.0000.0000.0000.000
147A147GLY00.0200.0168.5120.0860.0860.0000.0000.0000.000
148A148LEU00.0130.0127.549-0.545-0.5450.0000.0000.0000.000
149A149ALA00.0340.06910.5160.3920.3920.0000.0000.0000.000
150A150ARG10.7870.87312.956-10.591-10.5910.0000.0000.0000.000
151A151ALA00.0000.02313.703-0.438-0.4380.0000.0000.0000.000
152A152PHE00.0440.02511.416-0.491-0.4910.0000.0000.0000.000
153A153GLY00.0510.08115.155-0.312-0.3120.0000.0000.0000.000
154A154VAL00.0970.07213.5400.5710.5710.0000.0000.0000.000
155A155PRO0-0.0190.02111.098-0.463-0.4630.0000.0000.0000.000
156A156VAL00.0010.04813.5630.7040.7040.0000.0000.0000.000
157A157ARG10.8670.93316.604-12.219-12.2190.0000.0000.0000.000
158A158THR00.0190.02115.2890.3930.3930.0000.0000.0000.000
159A159TYR00.0270.02414.564-0.813-0.8130.0000.0000.0000.000
160A160THR00.0240.02116.363-0.772-0.7720.0000.0000.0000.000
161A161HIS00.0290.05219.308-0.551-0.5510.0000.0000.0000.000
162A162GLU-1-0.622-0.63019.56512.26312.2630.0000.0000.0000.000
163A163VAL0-0.0300.01019.6470.5800.5800.0000.0000.0000.000
164A164VAL00.0170.03215.8810.6760.6760.0000.0000.0000.000
165A165THR00.017-0.01815.307-1.147-1.1470.0000.0000.0000.000
166A166LEU0-0.0220.02818.1240.0510.0510.0000.0000.0000.000
167A167TRP00.0290.01715.779-0.172-0.1720.0000.0000.0000.000
168A168TYR0-0.033-0.00715.391-0.197-0.1970.0000.0000.0000.000
169A169ARG10.7690.88418.531-13.512-13.5120.0000.0000.0000.000
170A170ALA0-0.0010.00720.680-0.309-0.3090.0000.0000.0000.000
171A171PRO00.0410.02023.047-0.102-0.1020.0000.0000.0000.000
172A172GLU-1-0.690-0.80025.13310.01110.0110.0000.0000.0000.000
173A173ILE00.0120.01720.542-0.227-0.2270.0000.0000.0000.000
174A174LEU00.0130.03823.655-0.019-0.0190.0000.0000.0000.000
175A175LEU0-0.052-0.01226.349-0.213-0.2130.0000.0000.0000.000
176A176GLY00.0480.02827.700-0.304-0.3040.0000.0000.0000.000
177A177CYS0-0.075-0.00827.528-0.210-0.2100.0000.0000.0000.000
178A178LYS10.8870.92726.320-8.417-8.4170.0000.0000.0000.000
179A179TYR0-0.043-0.03926.3550.1390.1390.0000.0000.0000.000
180A180TYR00.0010.01821.172-0.066-0.0660.0000.0000.0000.000
181A181SER00.0190.00523.7400.0710.0710.0000.0000.0000.000
182A182THR00.041-0.01919.7050.1260.1260.0000.0000.0000.000
183A183ALA00.0270.04420.2800.4410.4410.0000.0000.0000.000
184A184VAL0-0.007-0.00419.0020.1790.1790.0000.0000.0000.000
185A185ASP-1-0.738-0.83716.43713.56213.5620.0000.0000.0000.000
186A186ILE0-0.057-0.01518.1430.5490.5490.0000.0000.0000.000
187A187TRP00.0510.02620.6550.0470.0470.0000.0000.0000.000
188A188SER00.0200.00416.3890.1650.1650.0000.0000.0000.000
189A189LEU00.0260.00414.9730.6020.6020.0000.0000.0000.000
190A190GLY00.0140.01517.7050.2440.2440.0000.0000.0000.000
191A191CYS0-0.033-0.02719.663-0.146-0.1460.0000.0000.0000.000
192A192ILE0-0.0010.01613.9730.4900.4900.0000.0000.0000.000
193A193PHE0-0.044-0.01417.9000.5490.5490.0000.0000.0000.000
194A194ALA00.0600.02720.5110.0040.0040.0000.0000.0000.000
195A195GLU-1-0.654-0.71315.28620.43320.4330.0000.0000.0000.000
196A196MET0-0.024-0.00716.5510.3910.3910.0000.0000.0000.000
197A197VAL00.0150.04018.8880.0680.0680.0000.0000.0000.000
198A198THR0-0.006-0.01121.268-0.578-0.5780.0000.0000.0000.000
199A199ARG10.7820.91317.517-16.014-16.0140.0000.0000.0000.000
200A200ARG10.8120.93219.173-12.342-12.3420.0000.0000.0000.000
201A201ALA00.0300.02819.693-0.215-0.2150.0000.0000.0000.000
202A202LEU00.0440.04021.113-0.599-0.5990.0000.0000.0000.000
203A203PHE00.0020.00623.394-0.725-0.7250.0000.0000.0000.000
204A204PRO00.0040.03323.2930.3400.3400.0000.0000.0000.000
205A205GLY00.0870.03823.718-0.612-0.6120.0000.0000.0000.000
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