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: 8224Y

Calculation Name: 4FKG-AB-MD328-md1_26ns

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 2692
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge LIG=-1
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -18890426.132196
FMO2-HF: Nuclear repulsion 18590048.558104
FMO2-HF: Total energy -300377.574092
FMO2-MP2: Total energy -301200.711258


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.
-143.117420-118.24547727.673581-16.568979-35.9765450.000727


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.
-311.825-404.045258.707-101.391-65.0930.313
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 : -0.684 / q_NPA : -0.627
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].
1A1MET10.7110.89715.695-11.434-11.4340.0000.0000.0000.000
2A2GLU-1-0.694-0.69217.62713.45413.4540.0000.0000.0000.000
3A3ASN00.0260.08514.3970.0800.0800.0000.0000.0000.000
4A4PHE00.0750.05311.1680.2280.2280.0000.0000.0000.000
5A5GLN00.0340.08012.882-0.696-0.6960.0000.0000.0000.000
6A6LYS10.8630.91411.417-18.391-18.3910.0000.0000.0000.000
7A7VAL0-0.0100.0449.628-0.992-0.9920.0000.0000.0000.000
8A8GLU-1-0.644-0.6646.62244.33244.3320.0000.0000.0000.000
9A9LYS10.8170.9208.052-26.268-26.2680.0000.0000.0000.000
10A10ILE0-0.0080.0332.747-1.0162.2592.767-1.292-4.7500.016
11A11GLY00.0910.0622.9043.8535.2380.281-0.701-0.964-0.007
12A12GLU-1-0.684-0.6695.40917.38117.3810.0000.0000.0000.000
13A13GLY00.0470.0498.5251.5871.5870.0000.0000.0000.000
14A14THR00.0060.0038.962-1.014-1.0140.0000.0000.0000.000
15A15TYR00.0310.0377.230-1.513-1.5130.0000.0000.0000.000
16A16GLY00.0370.0139.547-1.156-1.1560.0000.0000.0000.000
17A17VAL00.0210.0288.2851.8461.8460.0000.0000.0000.000
18A18VAL00.0070.0013.350-2.406-1.5390.043-0.191-0.7180.000
19A19TYR0-0.004-0.0406.0562.0822.0820.0000.0000.0000.000
20A20LYS10.8740.9525.030-41.187-41.1870.0000.0000.0000.000
21A21ALA0-0.014-0.0226.626-1.656-1.6560.0000.0000.0000.000
22A22ARG10.8390.8859.305-19.644-19.6440.0000.0000.0000.000
23A23ASN00.0260.01811.171-1.343-1.3430.0000.0000.0000.000
24A24LYS10.8230.91412.797-13.161-13.1610.0000.0000.0000.000
25A25LEU0-0.0010.03415.973-0.360-0.3600.0000.0000.0000.000
26A26THR00.0230.02213.522-0.579-0.5790.0000.0000.0000.000
27A27GLY00.0800.05715.7050.0000.0000.0000.0000.0000.000
28A28GLU-1-0.705-0.68210.51716.90816.9080.0000.0000.0000.000
29A29VAL0-0.0040.0007.861-0.174-0.1740.0000.0000.0000.000
30A30VAL00.0080.0185.976-1.146-1.1460.0000.0000.0000.000
31A31ALA0-0.0090.0082.7730.9712.6122.610-1.250-3.0010.010
32A32LEU0-0.012-0.0064.764-4.309-4.0220.000-0.026-0.2610.000
33A33LYS10.8140.9182.681-24.367-23.0990.514-0.314-1.4680.003
34A34LYS10.8400.9405.497-17.410-17.4100.0000.0000.0000.000
35A35ILE0-0.018-0.0078.2960.3570.3570.0000.0000.0000.000
36A36ARG10.7700.86310.908-15.574-15.5740.0000.0000.0000.000
37A37LEU00.0380.01113.461-0.531-0.5310.0000.0000.0000.000
38A38ASP-1-0.675-0.71416.17611.05211.0520.0000.0000.0000.000
39A39THR0-0.045-0.02418.653-0.507-0.5070.0000.0000.0000.000
40A40GLU-1-0.699-0.70421.1319.6719.6710.0000.0000.0000.000
41A41THR00.0490.07323.504-0.103-0.1030.0000.0000.0000.000
42A42GLU-1-0.604-0.62122.1549.7999.7990.0000.0000.0000.000
43A43GLY00.0200.03018.6400.5260.5260.0000.0000.0000.000
44A44VAL0-0.0300.01215.001-0.185-0.1850.0000.0000.0000.000
45A45PRO00.0380.02318.463-0.189-0.1890.0000.0000.0000.000
46A46SER00.0050.00118.7990.3250.3250.0000.0000.0000.000
47A47THR00.025-0.02119.6910.0730.0730.0000.0000.0000.000
48A48ALA00.0450.04615.0790.1180.1180.0000.0000.0000.000
49A49ILE0-0.035-0.01914.9690.2940.2940.0000.0000.0000.000
50A50ARG10.8060.89816.055-8.700-8.7000.0000.0000.0000.000
51A51GLU-1-0.683-0.72314.66010.57510.5750.0000.0000.0000.000
52A52ILE0-0.030-0.02410.4160.2820.2820.0000.0000.0000.000
53A53SER00.0440.03112.3760.2260.2260.0000.0000.0000.000
54A54LEU0-0.054-0.01114.896-0.033-0.0330.0000.0000.0000.000
55A55LEU0-0.0060.0147.8660.0640.0640.0000.0000.0000.000
56A56LYS10.8070.92211.402-10.790-10.7900.0000.0000.0000.000
57A57GLU-1-0.638-0.64512.5649.8929.8920.0000.0000.0000.000
58A58LEU00.0040.03611.885-0.057-0.0570.0000.0000.0000.000
59A59ASN0-0.010-0.00711.6810.7960.7960.0000.0000.0000.000
60A60HIS00.0710.05811.674-0.070-0.0700.0000.0000.0000.000
61A61PRO00.0590.03211.4420.5940.5940.0000.0000.0000.000
62A62ASN0-0.0210.04011.5670.2390.2390.0000.0000.0000.000
63A63ILE00.0210.0068.0910.4310.4310.0000.0000.0000.000
64A64VAL00.0020.0152.280-1.148-0.3810.741-0.313-1.196-0.001
65A65LYS10.8530.9555.694-13.886-13.8860.0000.0000.0000.000
66A66LEU0-0.0130.0106.3110.0820.0820.0000.0000.0000.000
67A67LEU00.0030.0167.368-0.354-0.3540.0000.0000.0000.000
68A68ASP-1-0.621-0.6319.17811.80511.8050.0000.0000.0000.000
69A69VAL00.021-0.0049.1930.5540.5540.0000.0000.0000.000
70A70ILE00.0050.03611.395-0.550-0.5500.0000.0000.0000.000
71A71HIS00.0960.07613.2130.3060.3060.0000.0000.0000.000
72A72THR0-0.059-0.04013.1010.3610.3610.0000.0000.0000.000
73A73GLU-1-0.688-0.71414.58616.55716.5570.0000.0000.0000.000
74A74ASN00.0480.13917.685-0.311-0.3110.0000.0000.0000.000
75A75LYS10.7980.93314.563-12.463-12.4630.0000.0000.0000.000
76A76LEU00.0680.05511.7530.1880.1880.0000.0000.0000.000
77A77TYR0-0.028-0.0608.9921.2851.2850.0000.0000.0000.000
78A78LEU00.0210.0205.743-0.839-0.8390.0000.0000.0000.000
79A79VAL0-0.024-0.0185.9501.4881.4880.0000.0000.0000.000
80A80PHE00.0460.0092.880-4.519-2.2441.009-0.861-2.423-0.011
81A81GLU-1-0.682-0.7164.21417.89218.4530.000-0.321-0.240-0.001
82A82PHE0-0.0160.0201.866-18.607-15.5888.615-4.909-6.726-0.038
83A83LEU00.0690.0622.117-11.098-10.7896.004-2.392-3.9200.027
84A84HIS00.0240.0552.4757.81512.0681.546-1.924-3.875-0.009
85A85GLN00.0740.0773.4443.2784.4130.375-0.370-1.141-0.002
86A86ASP-1-0.711-0.7915.70737.42937.4290.0000.0000.0000.000
87A87LEU00.0780.0347.8250.1380.1380.0000.0000.0000.000
88A88LYS10.8450.9469.653-24.095-24.0950.0000.0000.0000.000
89A89LYS10.8850.9492.796-73.557-71.4481.130-1.097-2.1430.011
90A90PHE00.0270.0139.314-1.135-1.1350.0000.0000.0000.000
91A91MET00.0010.00311.856-1.825-1.8250.0000.0000.0000.000
92A92ASP-1-0.653-0.63911.27625.23125.2310.0000.0000.0000.000
93A93ALA00.0050.01110.836-1.073-1.0730.0000.0000.0000.000
94A94SER0-0.0200.00112.903-1.617-1.6170.0000.0000.0000.000
95A95ALA00.0100.01016.047-1.431-1.4310.0000.0000.0000.000
96A96LEU00.0040.03417.927-1.095-1.0950.0000.0000.0000.000
97A97THR00.0480.07319.856-0.564-0.5640.0000.0000.0000.000
98A98GLY00.0260.06220.593-0.752-0.7520.0000.0000.0000.000
99A99ILE0-0.0030.02017.9750.8830.8830.0000.0000.0000.000
100A100PRO0-0.0060.04221.267-0.755-0.7550.0000.0000.0000.000
101A101LEU00.006-0.00723.3780.3420.3420.0000.0000.0000.000
102A102PRO0-0.004-0.00324.7290.1370.1370.0000.0000.0000.000
103A103LEU00.0470.03217.393-0.006-0.0060.0000.0000.0000.000
104A104ILE0-0.0150.01019.7730.4710.4710.0000.0000.0000.000
105A105LYS10.8110.89919.895-10.396-10.3960.0000.0000.0000.000
106A106SER00.0340.01019.428-0.300-0.3000.0000.0000.0000.000
107A107TYR0-0.015-0.02414.202-0.018-0.0180.0000.0000.0000.000
108A108LEU0-0.0070.01016.1810.0540.0540.0000.0000.0000.000
109A109PHE00.0160.00818.513-0.301-0.3010.0000.0000.0000.000
110A110GLN0-0.0270.01015.0590.2490.2490.0000.0000.0000.000
111A111LEU0-0.005-0.00411.730-0.206-0.2060.0000.0000.0000.000
112A112LEU00.0270.01014.595-0.234-0.2340.0000.0000.0000.000
113A113GLN0-0.0180.02216.712-0.506-0.5060.0000.0000.0000.000
114A114GLY00.0420.01712.923-0.305-0.3050.0000.0000.0000.000
115A115LEU0-0.010-0.00213.905-0.244-0.2440.0000.0000.0000.000
116A116ALA00.0450.00115.210-0.394-0.3940.0000.0000.0000.000
117A117PHE0-0.0270.05014.617-0.415-0.4150.0000.0000.0000.000
118A118CYS0-0.041-0.01612.768-0.180-0.1800.0000.0000.0000.000
119A119HIS00.0170.02215.600-0.521-0.5210.0000.0000.0000.000
120A120SER0-0.0420.00319.075-0.383-0.3830.0000.0000.0000.000
121A121HIS00.0950.08717.694-0.422-0.4220.0000.0000.0000.000
122A122ARG10.8260.90719.328-8.662-8.6620.0000.0000.0000.000
123A123VAL00.0090.02413.2600.0210.0210.0000.0000.0000.000
124A124LEU0-0.026-0.00515.4420.3290.3290.0000.0000.0000.000
125A125HIS0-0.027-0.0149.591-0.063-0.0630.0000.0000.0000.000
126A126ARG10.8230.89414.053-11.367-11.3670.0000.0000.0000.000
127A127ASP-1-0.699-0.74212.79514.53314.5330.0000.0000.0000.000
128A128LEU0-0.046-0.00511.1530.8720.8720.0000.0000.0000.000
129A129LYS10.7810.91410.824-17.669-17.6690.0000.0000.0000.000
130A130PRO00.0720.02910.7140.5910.5910.0000.0000.0000.000
131A131GLN00.0370.0167.9390.7100.7100.0000.0000.0000.000
132A132ASN0-0.074-0.0335.8092.7322.7320.0000.0000.0000.000
133A133LEU00.0400.0216.824-1.878-1.8780.0000.0000.0000.000
134A134LEU0-0.014-0.0102.357-0.3501.0492.002-0.532-2.8690.001
135A135ILE00.000-0.0077.104-2.840-2.8400.0000.0000.0000.000
136A136ASN00.0240.0086.9292.8362.8360.0000.0000.0000.000
137A137THR00.030-0.0027.9540.8700.8700.0000.0000.0000.000
138A138GLU-1-0.620-0.67010.44319.08119.0810.0000.0000.0000.000
139A139GLY00.0140.06413.051-1.458-1.4580.0000.0000.0000.000
140A140ALA00.0110.09411.267-0.990-0.9900.0000.0000.0000.000
141A141ILE0-0.0020.00610.3091.6431.6430.0000.0000.0000.000
142A142LYS10.8200.9116.982-18.348-18.3480.0000.0000.0000.000
143A143LEU00.0270.0317.6141.4631.4630.0000.0000.0000.000
144A144ALA00.0510.0113.105-0.324-0.0400.037-0.075-0.2470.000
145A145ASP-1-0.687-0.7434.69616.92816.964-0.001-0.002-0.0330.000
146A146PHE00.020-0.0066.456-0.465-0.4650.0000.0000.0000.000
147A147GLY00.1050.0519.061-0.012-0.0120.0000.0000.0000.000
148A148LEU0-0.044-0.0215.944-0.257-0.2570.0000.0000.0000.000
149A149ALA00.0420.03210.082-0.173-0.1730.0000.0000.0000.000
150A150ARG10.8040.88012.051-10.744-10.7440.0000.0000.0000.000
151A151ALA0-0.0080.01112.444-0.394-0.3940.0000.0000.0000.000
152A152PHE00.011-0.01710.298-0.270-0.2700.0000.0000.0000.000
153A153GLY00.0260.04214.764-0.055-0.0550.0000.0000.0000.000
154A154VAL0-0.039-0.01613.6260.6960.6960.0000.0000.0000.000
155A155PRO00.0140.04614.559-0.704-0.7040.0000.0000.0000.000
156A156VAL00.0360.03817.552-0.014-0.0140.0000.0000.0000.000
157A157ARG10.8160.91318.770-12.026-12.0260.0000.0000.0000.000
158A158THR00.0440.04814.702-0.234-0.2340.0000.0000.0000.000
159A159TYR0-0.027-0.0349.346-1.292-1.2920.0000.0000.0000.000
160A160THR00.0060.03114.139-0.388-0.3880.0000.0000.0000.000
161A161HIS00.0600.06816.959-0.208-0.2080.0000.0000.0000.000
162A162GLU-1-0.636-0.59316.67916.72116.7210.0000.0000.0000.000
163A163VAL00.0500.04119.2440.0700.0700.0000.0000.0000.000
164A164VAL0-0.0240.02616.4270.7470.7470.0000.0000.0000.000
165A165THR00.0030.00016.195-0.811-0.8110.0000.0000.0000.000
166A166LEU0-0.0120.00318.352-0.067-0.0670.0000.0000.0000.000
167A167TRP0-0.0270.00717.618-0.234-0.2340.0000.0000.0000.000
168A168TYR0-0.002-0.03115.7430.0280.0280.0000.0000.0000.000
169A169ARG10.8100.90417.123-12.716-12.7160.0000.0000.0000.000
170A170ALA00.0540.02519.905-0.291-0.2910.0000.0000.0000.000
171A171PRO00.0300.00922.336-0.010-0.0100.0000.0000.0000.000
172A172GLU-1-0.729-0.83123.5229.4469.4460.0000.0000.0000.000
173A173ILE0-0.026-0.00719.817-0.189-0.1890.0000.0000.0000.000
174A174LEU00.0110.02722.681-0.005-0.0050.0000.0000.0000.000
175A175LEU0-0.0070.00325.246-0.219-0.2190.0000.0000.0000.000
176A176GLY00.0200.02626.263-0.274-0.2740.0000.0000.0000.000
177A177CYS0-0.057-0.02626.303-0.296-0.2960.0000.0000.0000.000
178A178LYS10.8320.94926.187-8.094-8.0940.0000.0000.0000.000
179A179TYR00.0920.05226.944-0.006-0.0060.0000.0000.0000.000
180A180TYR0-0.0110.02320.533-0.034-0.0340.0000.0000.0000.000
181A181SER00.0670.07523.295-0.039-0.0390.0000.0000.0000.000
182A182THR00.026-0.02519.1920.2300.2300.0000.0000.0000.000
183A183ALA00.0120.02720.3690.2980.2980.0000.0000.0000.000
184A184VAL0-0.029-0.01718.0960.2060.2060.0000.0000.0000.000
185A185ASP-1-0.696-0.82215.79212.26412.2640.0000.0000.0000.000
186A186ILE0-0.023-0.01017.5320.5390.5390.0000.0000.0000.000
187A187TRP00.0840.04719.9840.0130.0130.0000.0000.0000.000
188A188SER00.002-0.00315.9940.0500.0500.0000.0000.0000.000
189A189LEU0-0.0320.00115.5110.5530.5530.0000.0000.0000.000
190A190GLY00.0500.00517.7210.3330.3330.0000.0000.0000.000
191A191CYS0-0.096-0.02519.021-0.155-0.1550.0000.0000.0000.000
192A192ILE00.0340.00213.9380.1940.1940.0000.0000.0000.000
193A193PHE0-0.052-0.01618.0320.3170.3170.0000.0000.0000.000
194A194ALA00.0830.04020.8010.0210.0210.0000.0000.0000.000
195A195GLU-1-0.789-0.78717.50816.50016.5000.0000.0000.0000.000
196A196MET00.0170.00117.3540.5270.5270.0000.0000.0000.000
197A197VAL0-0.0100.03120.4280.0040.0040.0000.0000.0000.000
198A198THR0-0.0140.01723.798-0.250-0.2500.0000.0000.0000.000
199A199ARG10.8070.93721.101-14.165-14.1650.0000.0000.0000.000
200A200ARG10.7390.85322.213-11.228-11.2280.0000.0000.0000.000
201A201ALA00.0460.04021.918-0.002-0.0020.0000.0000.0000.000
202A202LEU0-0.0050.02722.981-0.487-0.4870.0000.0000.0000.000
203A203PHE00.002-0.00823.642-0.632-0.6320.0000.0000.0000.000
204A204PRO00.1020.08024.1700.3590.3590.0000.0000.0000.000
205A205GLY00.0420.02624.660-0.596-0.5960.0000.0000.0000.000
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