FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2025-07-23

All entries: 44592

Number of unique PDB entries: 7794

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FMODB ID: Q11RY

Calculation Name: 4FKG-AB-MD328-md5_42ns

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 2687
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge LIG=-1
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -18841618.880965
FMO2-HF: Nuclear repulsion 18541620.789921
FMO2-HF: Total energy -299998.091044
FMO2-MP2: Total energy -300820.432628


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.
-134.335165-111.37080436.738141-17.551110-42.1513920.012470


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.
-319.016-405.106263.919-105.343-72.4810.315
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 : -0.686 / q_NPA : -0.619
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].
1A1MET10.6940.85614.349-13.136-13.1360.0000.0000.0000.000
2A2GLU-1-0.646-0.69517.40212.14512.1450.0000.0000.0000.000
3A3ASN00.0330.05215.002-0.259-0.2590.0000.0000.0000.000
4A4PHE00.0670.05810.9720.1800.1800.0000.0000.0000.000
5A5GLN00.0110.02111.6531.2581.2580.0000.0000.0000.000
6A6LYS10.8470.92610.917-21.628-21.6280.0000.0000.0000.000
7A7VAL0-0.0150.0298.318-1.784-1.7840.0000.0000.0000.000
8A8GLU-1-0.687-0.6714.19366.56966.8910.002-0.049-0.2740.000
9A9LYS10.8170.9027.620-29.636-29.6360.0000.0000.0000.000
10A10ILE00.0000.0322.5450.0223.9835.176-2.119-7.0180.021
11A11GLY00.0940.0862.9741.3942.9890.327-0.601-1.321-0.005
12A12GLU-1-0.668-0.6265.47322.09322.0930.0000.0000.0000.000
13A13GLY00.0740.0588.7751.3271.3270.0000.0000.0000.000
14A14THR0-0.034-0.02810.663-0.614-0.6140.0000.0000.0000.000
15A15TYR0-0.011-0.0128.565-1.503-1.5030.0000.0000.0000.000
16A16GLY00.0710.0469.964-1.308-1.3080.0000.0000.0000.000
17A17VAL0-0.073-0.0159.1981.5451.5450.0000.0000.0000.000
18A18VAL0-0.011-0.0073.205-2.654-1.9900.030-0.106-0.5880.000
19A19TYR00.010-0.0405.7502.1512.1510.0000.0000.0000.000
20A20LYS10.8770.9554.562-42.877-42.438-0.001-0.020-0.4180.000
21A21ALA0-0.014-0.0266.873-1.656-1.6560.0000.0000.0000.000
22A22ARG10.8880.9359.225-22.352-22.3520.0000.0000.0000.000
23A23ASN00.0060.02411.625-1.237-1.2370.0000.0000.0000.000
24A24LYS10.7920.87913.376-13.650-13.6500.0000.0000.0000.000
25A25LEU00.0310.02616.874-0.283-0.2830.0000.0000.0000.000
26A26THR00.0120.01115.149-0.182-0.1820.0000.0000.0000.000
27A27GLY00.0420.04415.4430.0370.0370.0000.0000.0000.000
28A28GLU-1-0.726-0.67010.47316.94216.9420.0000.0000.0000.000
29A29VAL00.0340.0407.2270.0270.0270.0000.0000.0000.000
30A30VAL0-0.0130.0346.043-0.376-0.3760.0000.0000.0000.000
31A31ALA0-0.0010.0112.3831.6622.3803.279-1.117-2.8810.007
32A32LEU0-0.032-0.0314.455-3.895-3.5640.000-0.043-0.2890.000
33A33LYS10.8700.9343.146-19.911-19.2950.026-0.101-0.5400.000
34A34LYS10.8330.9345.592-18.028-18.0280.0000.0000.0000.000
35A35ILE0-0.0060.0027.6750.6460.6460.0000.0000.0000.000
36A36ARG10.8470.93511.152-12.806-12.8060.0000.0000.0000.000
37A37LEU0-0.0030.00414.4830.4730.4730.0000.0000.0000.000
38A38ASP-1-0.682-0.63517.72910.83710.8370.0000.0000.0000.000
39A39THR00.0090.02717.3240.3510.3510.0000.0000.0000.000
40A40GLU-1-0.703-0.68319.4609.2229.2220.0000.0000.0000.000
41A41THR00.0000.04922.264-0.056-0.0560.0000.0000.0000.000
42A42GLU-1-0.666-0.66624.0618.2358.2350.0000.0000.0000.000
43A43GLY00.0210.04120.6780.0420.0420.0000.0000.0000.000
44A44VAL00.0510.03316.0100.5710.5710.0000.0000.0000.000
45A45PRO00.0460.05317.003-0.424-0.4240.0000.0000.0000.000
46A46SER00.0650.02819.963-0.128-0.1280.0000.0000.0000.000
47A47THR0-0.0190.00517.961-0.264-0.2640.0000.0000.0000.000
48A48ALA0-0.033-0.00516.0190.1390.1390.0000.0000.0000.000
49A49ILE00.0010.02517.3780.1610.1610.0000.0000.0000.000
50A50ARG10.9110.97619.033-9.203-9.2030.0000.0000.0000.000
51A51GLU-1-0.737-0.74914.59210.48110.4810.0000.0000.0000.000
52A52ILE00.0140.01011.0600.3310.3310.0000.0000.0000.000
53A53SER00.0610.02212.8820.3390.3390.0000.0000.0000.000
54A54LEU0-0.0120.04515.622-0.053-0.0530.0000.0000.0000.000
55A55LEU00.024-0.0108.1590.0670.0670.0000.0000.0000.000
56A56LYS10.8550.94910.664-11.143-11.1430.0000.0000.0000.000
57A57GLU-1-0.651-0.64811.7969.6609.6600.0000.0000.0000.000
58A58LEU0-0.0240.02113.085-0.026-0.0260.0000.0000.0000.000
59A59ASN0-0.0090.0198.4810.3820.3820.0000.0000.0000.000
60A60HIS00.1200.09511.070-0.097-0.0970.0000.0000.0000.000
61A61PRO00.0430.05510.7260.6630.6630.0000.0000.0000.000
62A62ASN0-0.043-0.00710.071-0.045-0.0450.0000.0000.0000.000
63A63ILE0-0.035-0.0107.6150.6420.6420.0000.0000.0000.000
64A64VAL00.0290.0442.307-1.624-0.8801.684-0.431-1.9970.003
65A65LYS10.7990.9115.095-13.152-13.082-0.001-0.004-0.0650.000
66A66LEU0-0.016-0.0035.8210.2760.2760.0000.0000.0000.000
67A67LEU00.0290.0326.941-0.455-0.4550.0000.0000.0000.000
68A68ASP-1-0.645-0.6758.63012.32812.3280.0000.0000.0000.000
69A69VAL00.0100.0149.2770.5330.5330.0000.0000.0000.000
70A70ILE0-0.0330.02811.625-0.601-0.6010.0000.0000.0000.000
71A71HIS00.0810.07813.4030.3750.3750.0000.0000.0000.000
72A72THR0-0.0340.00114.9660.3460.3460.0000.0000.0000.000
73A73GLU-1-0.653-0.60216.55315.22215.2220.0000.0000.0000.000
74A74ASN00.004-0.00319.354-0.072-0.0720.0000.0000.0000.000
75A75LYS10.8020.92615.461-12.668-12.6680.0000.0000.0000.000
76A76LEU00.0450.02212.3170.0150.0150.0000.0000.0000.000
77A77TYR0-0.052-0.0619.0081.1671.1670.0000.0000.0000.000
78A78LEU00.0040.0176.780-0.914-0.9140.0000.0000.0000.000
79A79VAL00.0150.0076.3121.0641.0640.0000.0000.0000.000
80A80PHE00.0240.0072.533-3.172-1.7031.086-0.626-1.928-0.002
81A81GLU-1-0.674-0.7434.00817.90518.4110.001-0.187-0.319-0.001
82A82PHE0-0.017-0.0282.077-18.218-12.3398.473-5.108-9.243-0.031
83A83LEU00.0070.0142.092-8.194-10.1757.857-1.898-3.9780.026
84A84HIS00.0330.0201.994-13.450-11.3735.150-3.065-4.161-0.040
85A85GLN00.0590.0693.56210.36911.5350.083-0.335-0.914-0.001
86A86ASP-1-0.663-0.7354.50638.77939.3260.001-0.037-0.5110.000
87A87LEU00.0270.0016.473-0.275-0.2750.0000.0000.0000.000
88A88LYS10.8110.8808.354-22.819-22.8190.0000.0000.0000.000
89A89LYS10.8850.9543.597-74.463-73.8030.005-0.266-0.3990.002
90A90PHE00.0420.0338.359-1.296-1.2960.0000.0000.0000.000
91A91MET0-0.0270.01211.523-2.362-2.3620.0000.0000.0000.000
92A92ASP-1-0.691-0.65510.17427.70627.7060.0000.0000.0000.000
93A93ALA00.0600.06611.282-1.505-1.5050.0000.0000.0000.000
94A94SER0-0.043-0.03113.098-1.546-1.5460.0000.0000.0000.000
95A95ALA00.0830.05216.337-1.215-1.2150.0000.0000.0000.000
96A96LEU0-0.0360.00918.077-1.209-1.2090.0000.0000.0000.000
97A97THR0-0.025-0.01119.306-0.633-0.6330.0000.0000.0000.000
98A98GLY00.0410.05320.010-0.896-0.8960.0000.0000.0000.000
99A99ILE00.0380.03116.9110.2480.2480.0000.0000.0000.000
100A100PRO00.0000.04220.774-0.545-0.5450.0000.0000.0000.000
101A101LEU0-0.010-0.00122.5680.3160.3160.0000.0000.0000.000
102A102PRO00.0150.00423.7110.2690.2690.0000.0000.0000.000
103A103LEU00.0290.03916.7790.0460.0460.0000.0000.0000.000
104A104ILE00.0130.01919.1410.3230.3230.0000.0000.0000.000
105A105LYS10.7810.87919.383-10.374-10.3740.0000.0000.0000.000
106A106SER00.0320.00918.527-0.219-0.2190.0000.0000.0000.000
107A107TYR0-0.017-0.03812.322-0.427-0.4270.0000.0000.0000.000
108A108LEU0-0.041-0.01015.0660.2610.2610.0000.0000.0000.000
109A109PHE00.026-0.00716.5730.0730.0730.0000.0000.0000.000
110A110GLN00.0220.04113.8340.2610.2610.0000.0000.0000.000
111A111LEU00.0360.02010.317-0.152-0.1520.0000.0000.0000.000
112A112LEU0-0.037-0.01513.254-0.246-0.2460.0000.0000.0000.000
113A113GLN00.0610.07216.050-0.872-0.8720.0000.0000.0000.000
114A114GLY00.0710.05912.435-0.350-0.3500.0000.0000.0000.000
115A115LEU0-0.006-0.00313.391-0.138-0.1380.0000.0000.0000.000
116A116ALA00.0390.01014.681-0.363-0.3630.0000.0000.0000.000
117A117PHE0-0.018-0.01413.406-0.373-0.3730.0000.0000.0000.000
118A118CYS0-0.084-0.04112.583-0.121-0.1210.0000.0000.0000.000
119A119HIS00.003-0.02014.973-0.592-0.5920.0000.0000.0000.000
120A120SER00.0250.00418.336-0.504-0.5040.0000.0000.0000.000
121A121HIS00.0060.02614.909-0.488-0.4880.0000.0000.0000.000
122A122ARG10.7610.89418.580-8.734-8.7340.0000.0000.0000.000
123A123VAL00.0080.04414.464-0.215-0.2150.0000.0000.0000.000
124A124LEU00.0120.01516.2920.0440.0440.0000.0000.0000.000
125A125HIS00.0260.0118.019-0.400-0.4000.0000.0000.0000.000
126A126ARG10.8330.91512.820-11.077-11.0770.0000.0000.0000.000
127A127ASP-1-0.729-0.76311.79516.95416.9540.0000.0000.0000.000
128A128LEU0-0.021-0.00211.0371.0601.0600.0000.0000.0000.000
129A129LYS10.8570.92910.200-20.001-20.0010.0000.0000.0000.000
130A130PRO00.0760.0169.4980.7120.7120.0000.0000.0000.000
131A131GLN00.0230.0795.460-1.854-1.8540.0000.0000.0000.000
132A132ASN0-0.005-0.0115.0992.5722.5720.0000.0000.0000.000
133A133LEU00.002-0.0045.790-1.494-1.4940.0000.0000.0000.000
134A134LEU00.0230.0242.722-1.9630.6362.800-1.120-4.2790.008
135A135ILE0-0.013-0.0086.217-3.175-3.1750.0000.0000.0000.000
136A136ASN00.0880.0366.7743.8533.8530.0000.0000.0000.000
137A137THR00.0180.0109.229-0.678-0.6780.0000.0000.0000.000
138A138GLU-1-0.672-0.57412.41715.12715.1270.0000.0000.0000.000
139A139GLY00.0320.03514.210-1.154-1.1540.0000.0000.0000.000
140A140ALA0-0.0070.02512.167-1.091-1.0910.0000.0000.0000.000
141A141ILE00.0120.0119.6501.5461.5460.0000.0000.0000.000
142A142LYS10.8170.9236.105-18.012-18.0120.0000.0000.0000.000
143A143LEU0-0.017-0.0066.6811.4921.4920.0000.0000.0000.000
144A144ALA00.0400.0142.683-0.998-0.6340.762-0.292-0.8340.001
145A145ASP-1-0.685-0.7784.08921.87622.0960.000-0.025-0.1950.000
146A146PHE00.0330.0655.792-0.713-0.7130.0000.0000.0000.000
147A147GLY00.0780.0508.4070.0100.0100.0000.0000.0000.000
148A148LEU0-0.024-0.0346.320-0.479-0.4790.0000.0000.0000.000
149A149ALA0-0.0160.00710.810-0.408-0.4080.0000.0000.0000.000
150A150ARG10.8120.86613.668-10.588-10.5880.0000.0000.0000.000
151A151ALA00.0320.04113.028-0.412-0.4120.0000.0000.0000.000
152A152PHE00.0370.04210.949-0.225-0.2250.0000.0000.0000.000
153A153GLY00.0690.09314.966-0.266-0.2660.0000.0000.0000.000
154A154VAL00.0150.01913.8770.5480.5480.0000.0000.0000.000
155A155PRO0-0.0160.05314.728-0.658-0.6580.0000.0000.0000.000
156A156VAL0-0.012-0.00417.4990.4070.4070.0000.0000.0000.000
157A157ARG10.7710.89919.584-12.722-12.7220.0000.0000.0000.000
158A158THR00.0600.02915.180-0.716-0.7160.0000.0000.0000.000
159A159TYR0-0.0220.00613.300-0.548-0.5480.0000.0000.0000.000
160A160THR0-0.006-0.00716.243-0.374-0.3740.0000.0000.0000.000
161A161HIS00.0910.06719.139-0.087-0.0870.0000.0000.0000.000
162A162GLU-1-0.688-0.61214.71120.05420.0540.0000.0000.0000.000
163A163VAL00.0210.02617.634-0.361-0.3610.0000.0000.0000.000
164A164VAL00.0430.04914.4551.1511.1510.0000.0000.0000.000
165A165THR0-0.0140.01512.933-0.457-0.4570.0000.0000.0000.000
166A166LEU0-0.054-0.02416.042-0.685-0.6850.0000.0000.0000.000
167A167TRP00.0160.03815.806-0.029-0.0290.0000.0000.0000.000
168A168TYR0-0.032-0.00912.979-0.614-0.6140.0000.0000.0000.000
169A169ARG10.8430.91816.112-14.073-14.0730.0000.0000.0000.000
170A170ALA0-0.0160.00019.666-0.285-0.2850.0000.0000.0000.000
171A171PRO00.0760.02922.385-0.021-0.0210.0000.0000.0000.000
172A172GLU-1-0.743-0.81424.27410.04010.0400.0000.0000.0000.000
173A173ILE00.0360.02519.801-0.231-0.2310.0000.0000.0000.000
174A174LEU00.0000.04323.4080.0950.0950.0000.0000.0000.000
175A175LEU00.0070.03925.463-0.128-0.1280.0000.0000.0000.000
176A176GLY00.0690.06125.785-0.310-0.3100.0000.0000.0000.000
177A177CYS0-0.0350.01926.815-0.104-0.1040.0000.0000.0000.000
178A178LYS10.8220.89025.656-9.184-9.1840.0000.0000.0000.000
179A179TYR0-0.051-0.02825.868-0.008-0.0080.0000.0000.0000.000
180A180TYR00.0270.02920.829-0.038-0.0380.0000.0000.0000.000
181A181SER0-0.008-0.00123.262-0.206-0.2060.0000.0000.0000.000
182A182THR00.0560.00419.3040.2170.2170.0000.0000.0000.000
183A183ALA00.0120.02420.0100.4100.4100.0000.0000.0000.000
184A184VAL00.001-0.00218.2830.1870.1870.0000.0000.0000.000
185A185ASP-1-0.700-0.78915.81113.11913.1190.0000.0000.0000.000
186A186ILE0-0.062-0.01216.9950.6060.6060.0000.0000.0000.000
187A187TRP00.0560.01319.798-0.016-0.0160.0000.0000.0000.000
188A188SER00.0100.01115.559-0.004-0.0040.0000.0000.0000.000
189A189LEU0-0.023-0.02115.2290.6380.6380.0000.0000.0000.000
190A190GLY00.0520.01517.1840.2570.2570.0000.0000.0000.000
191A191CYS0-0.029-0.00518.2940.0620.0620.0000.0000.0000.000
192A192ILE0-0.0140.02113.9100.3500.3500.0000.0000.0000.000
193A193PHE00.0380.04716.9850.5700.5700.0000.0000.0000.000
194A194ALA00.0520.01919.410-0.039-0.0390.0000.0000.0000.000
195A195GLU-1-0.691-0.70915.23519.36919.3690.0000.0000.0000.000
196A196MET0-0.027-0.02316.2920.4980.4980.0000.0000.0000.000
197A197VAL00.0030.04818.278-0.013-0.0130.0000.0000.0000.000
198A198THR0-0.011-0.01520.550-0.212-0.2120.0000.0000.0000.000
199A199ARG10.8050.93416.996-15.525-15.5250.0000.0000.0000.000
200A200ARG10.8130.90417.071-12.356-12.3560.0000.0000.0000.000
201A201ALA00.0450.02717.180-0.219-0.2190.0000.0000.0000.000
202A202LEU0-0.0120.00818.423-0.619-0.6190.0000.0000.0000.000
203A203PHE00.028-0.00620.907-0.586-0.5860.0000.0000.0000.000
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