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: Q116Y

Calculation Name: 4FKG-AB-MD328-md3_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 2723
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge LIG=-1
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -19165855.422809
FMO2-HF: Nuclear repulsion 18863120.239927
FMO2-HF: Total energy -302735.182882
FMO2-MP2: Total energy -303564.55673


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.
-210.896172-189.29202660.229141-26.139177-55.6941090.024622


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.
-311.589-416.596298.443-117.38-76.060.278
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 : -0.723 / q_NPA : -0.638
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].
1A1MET10.7630.92311.013-12.950-12.9500.0000.0000.0000.000
2A2GLU-1-0.593-0.60515.76812.01012.0100.0000.0000.0000.000
3A3ASN00.0100.02013.8990.0670.0670.0000.0000.0000.000
4A4PHE00.045-0.0059.7040.1600.1600.0000.0000.0000.000
5A5GLN00.0430.0499.9951.1991.1990.0000.0000.0000.000
6A6LYS10.8500.9269.412-21.126-21.1260.0000.0000.0000.000
7A7VAL0-0.0360.01110.073-1.417-1.4170.0000.0000.0000.000
8A8GLU-1-0.701-0.6965.94850.70450.7040.0000.0000.0000.000
9A9LYS10.8680.9597.860-24.522-24.5220.0000.0000.0000.000
10A10ILE00.0160.0342.622-0.5582.3364.176-1.454-5.6160.011
11A11GLY00.0480.0583.0922.9754.4020.237-0.658-1.006-0.005
12A12GLU-1-0.755-0.7745.39319.48819.528-0.001-0.001-0.0380.000
13A13GLY00.0660.0608.5351.7051.7050.0000.0000.0000.000
14A14THR00.0690.03410.675-0.303-0.3030.0000.0000.0000.000
15A15TYR0-0.046-0.00611.306-1.518-1.5180.0000.0000.0000.000
16A16GLY00.0390.0309.393-1.073-1.0730.0000.0000.0000.000
17A17VAL0-0.052-0.0148.3951.3491.3490.0000.0000.0000.000
18A18VAL00.0160.0172.643-2.977-2.1290.290-0.170-0.9690.000
19A19TYR0-0.012-0.0644.4752.1272.275-0.001-0.007-0.1400.000
20A20LYS10.9090.9784.672-43.165-42.784-0.001-0.018-0.3630.000
21A21ALA0-0.001-0.0226.950-1.455-1.4550.0000.0000.0000.000
22A22ARG10.8520.9008.798-17.093-17.0930.0000.0000.0000.000
23A23ASN00.0180.03211.050-1.101-1.1010.0000.0000.0000.000
24A24LYS10.8290.92712.779-14.672-14.6720.0000.0000.0000.000
25A25LEU0-0.0300.03215.778-0.604-0.6040.0000.0000.0000.000
26A26THR00.0800.03113.103-0.271-0.2710.0000.0000.0000.000
27A27GLY00.0700.06915.338-0.015-0.0150.0000.0000.0000.000
28A28GLU-1-0.690-0.64410.24715.61215.6120.0000.0000.0000.000
29A29VAL00.0290.0227.213-0.155-0.1550.0000.0000.0000.000
30A30VAL0-0.0090.0255.852-0.921-0.9210.0000.0000.0000.000
31A31ALA00.0010.0132.6331.6672.9702.628-1.052-2.8790.003
32A32LEU0-0.026-0.0123.777-3.879-3.2120.023-0.164-0.526-0.001
33A33LYS10.8110.8892.487-23.192-21.8452.641-0.711-3.2760.005
34A34LYS10.7940.8934.986-17.858-17.822-0.001-0.004-0.0320.000
35A35ILE00.0310.0338.5770.8070.8070.0000.0000.0000.000
36A36ARG10.7760.90411.026-19.815-19.8150.0000.0000.0000.000
37A37LEU00.0970.07714.425-0.019-0.0190.0000.0000.0000.000
38A38ASP-1-0.634-0.62418.00911.81711.8170.0000.0000.0000.000
39A39THR00.0340.03120.7930.0370.0370.0000.0000.0000.000
40A40GLU-1-0.625-0.57517.79315.20215.2020.0000.0000.0000.000
41A41THR00.0210.01320.0200.3760.3760.0000.0000.0000.000
42A42GLU-1-0.658-0.62514.45018.01618.0160.0000.0000.0000.000
43A43GLY00.1090.06815.1210.3850.3850.0000.0000.0000.000
44A44VAL0-0.0060.02314.175-0.221-0.2210.0000.0000.0000.000
45A45PRO00.0510.05917.330-0.132-0.1320.0000.0000.0000.000
46A46SER0-0.024-0.02517.8610.4450.4450.0000.0000.0000.000
47A47THR0-0.013-0.01418.8570.1860.1860.0000.0000.0000.000
48A48ALA00.0060.03014.437-0.030-0.0300.0000.0000.0000.000
49A49ILE00.0610.03513.0970.5590.5590.0000.0000.0000.000
50A50ARG10.7790.85615.424-10.383-10.3830.0000.0000.0000.000
51A51GLU-1-0.729-0.77115.04810.52510.5250.0000.0000.0000.000
52A52ILE00.0390.04212.2040.1650.1650.0000.0000.0000.000
53A53SER00.0530.04013.5060.0410.0410.0000.0000.0000.000
54A54LEU0-0.062-0.00615.533-0.053-0.0530.0000.0000.0000.000
55A55LEU0-0.008-0.0058.1300.1300.1300.0000.0000.0000.000
56A56LYS10.8730.97011.222-11.147-11.1470.0000.0000.0000.000
57A57GLU-1-0.677-0.64512.8169.6029.6020.0000.0000.0000.000
58A58LEU0-0.0160.04611.394-0.206-0.2060.0000.0000.0000.000
59A59ASN00.0530.05811.8971.1121.1120.0000.0000.0000.000
60A60HIS00.0350.02412.276-0.111-0.1110.0000.0000.0000.000
61A61PRO00.0700.03712.0210.6470.6470.0000.0000.0000.000
62A62ASN0-0.0380.00811.6350.0920.0920.0000.0000.0000.000
63A63ILE0-0.0030.0038.0620.5690.5690.0000.0000.0000.000
64A64VAL00.0280.0542.539-1.775-0.8620.752-0.274-1.3920.001
65A65LYS10.8300.9415.790-13.606-13.6060.0000.0000.0000.000
66A66LEU0-0.021-0.0155.715-0.184-0.1840.0000.0000.0000.000
67A67LEU00.0390.0406.796-0.360-0.3600.0000.0000.0000.000
68A68ASP-1-0.719-0.7288.56911.53911.5390.0000.0000.0000.000
69A69VAL00.0200.0188.6160.6010.6010.0000.0000.0000.000
70A70ILE0-0.0050.01710.623-0.485-0.4850.0000.0000.0000.000
71A71HIS0-0.019-0.01312.7170.5460.5460.0000.0000.0000.000
72A72THR00.0200.03615.274-0.312-0.3120.0000.0000.0000.000
73A73GLU-1-0.683-0.67518.2399.0839.0830.0000.0000.0000.000
74A74ASN0-0.0280.00818.4490.0420.0420.0000.0000.0000.000
75A75LYS10.9210.98513.939-12.151-12.1510.0000.0000.0000.000
76A76LEU0-0.0100.02110.391-0.304-0.3040.0000.0000.0000.000
77A77TYR0-0.037-0.0678.5940.5140.5140.0000.0000.0000.000
78A78LEU00.0280.0075.660-0.754-0.7540.0000.0000.0000.000
79A79VAL0-0.011-0.0114.9470.9201.025-0.001-0.003-0.1020.000
80A80PHE00.002-0.0062.305-2.663-1.3032.316-0.930-2.746-0.004
81A81GLU-1-0.655-0.7163.81417.66919.1160.001-0.827-0.622-0.003
82A82PHE0-0.0110.0091.746-22.438-22.51315.442-7.343-8.024-0.058
83A83LEU0-0.0050.0031.884-7.315-13.86615.678-4.184-4.9430.032
84A84HIS00.0470.0452.048-14.338-11.6984.742-2.497-4.885-0.044
85A85GLN00.0140.0072.6177.83411.0374.282-2.523-4.962-0.010
86A86ASP-1-0.662-0.6792.27933.11435.7453.497-0.484-5.6440.015
87A87LEU00.0430.0264.1600.1860.6410.025-0.122-0.3570.001
88A88LYS10.8200.8964.918-39.614-39.6140.0000.0000.0000.000
89A89LYS10.8290.9232.447-89.153-85.8722.387-1.802-3.8650.025
90A90PHE00.0170.0005.300-4.008-3.928-0.001-0.003-0.0770.000
91A91MET00.0160.0198.495-3.105-3.1050.0000.0000.0000.000
92A92ASP-1-0.659-0.6657.68532.75732.7570.0000.0000.0000.000
93A93ALA00.0040.0187.574-2.353-2.3530.0000.0000.0000.000
94A94SER00.0120.0169.617-3.262-3.2620.0000.0000.0000.000
95A95ALA00.0610.05712.536-2.291-2.2910.0000.0000.0000.000
96A96LEU0-0.0210.03314.401-1.770-1.7700.0000.0000.0000.000
97A97THR0-0.0040.03013.981-1.663-1.6630.0000.0000.0000.000
98A98GLY00.0150.02416.089-1.226-1.2260.0000.0000.0000.000
99A99ILE0-0.025-0.01313.5851.2341.2340.0000.0000.0000.000
100A100PRO00.0470.05217.762-0.689-0.6890.0000.0000.0000.000
101A101LEU0-0.0140.01620.7480.4170.4170.0000.0000.0000.000
102A102PRO00.0420.02422.5120.1560.1560.0000.0000.0000.000
103A103LEU0-0.0150.00016.6260.0480.0480.0000.0000.0000.000
104A104ILE00.0270.01717.3040.2420.2420.0000.0000.0000.000
105A105LYS10.8410.92519.395-11.533-11.5330.0000.0000.0000.000
106A106SER00.013-0.00318.696-0.318-0.3180.0000.0000.0000.000
107A107TYR0-0.050-0.03714.2400.5500.5500.0000.0000.0000.000
108A108LEU00.0040.00816.369-0.039-0.0390.0000.0000.0000.000
109A109PHE0-0.008-0.00118.500-0.344-0.3440.0000.0000.0000.000
110A110GLN00.1000.07214.913-0.049-0.0490.0000.0000.0000.000
111A111LEU0-0.019-0.00612.274-0.008-0.0080.0000.0000.0000.000
112A112LEU00.007-0.00115.044-0.447-0.4470.0000.0000.0000.000
113A113GLN00.0230.03917.6430.0580.0580.0000.0000.0000.000
114A114GLY00.0190.02313.857-0.396-0.3960.0000.0000.0000.000
115A115LEU0-0.022-0.00714.567-0.162-0.1620.0000.0000.0000.000
116A116ALA00.0560.02016.096-0.431-0.4310.0000.0000.0000.000
117A117PHE0-0.0170.03615.077-0.486-0.4860.0000.0000.0000.000
118A118CYS0-0.0190.00613.675-0.298-0.2980.0000.0000.0000.000
119A119HIS00.0080.00416.347-0.556-0.5560.0000.0000.0000.000
120A120SER0-0.014-0.02719.546-0.292-0.2920.0000.0000.0000.000
121A121HIS00.0710.06717.537-0.383-0.3830.0000.0000.0000.000
122A122ARG10.7910.92019.897-8.613-8.6130.0000.0000.0000.000
123A123VAL00.0020.04014.093-0.022-0.0220.0000.0000.0000.000
124A124LEU0-0.013-0.01616.6940.0990.0990.0000.0000.0000.000
125A125HIS00.0540.0449.622-0.841-0.8410.0000.0000.0000.000
126A126ARG10.7730.87714.689-10.942-10.9420.0000.0000.0000.000
127A127ASP-1-0.660-0.71913.47215.26715.2670.0000.0000.0000.000
128A128LEU00.0070.04411.6250.8380.8380.0000.0000.0000.000
129A129LYS10.8090.89911.946-15.705-15.7050.0000.0000.0000.000
130A130PRO00.0450.01311.0800.8220.8220.0000.0000.0000.000
131A131GLN0-0.0030.0328.0662.7242.7240.0000.0000.0000.000
132A132ASN0-0.0380.0336.6550.6240.6240.0000.0000.0000.000
133A133LEU00.0230.0267.251-1.227-1.2270.0000.0000.0000.000
134A134LEU0-0.0040.0112.8050.1413.0911.118-0.896-3.1720.008
135A135ILE0-0.032-0.0195.396-3.750-3.7500.0000.0000.0000.000
136A136ASN00.0440.0255.6303.0653.0650.0000.0000.0000.000
137A137THR0-0.003-0.0187.7771.6411.6410.0000.0000.0000.000
138A138GLU-1-0.716-0.6149.54116.30816.3080.0000.0000.0000.000
139A139GLY00.0450.02211.528-0.397-0.3970.0000.0000.0000.000
140A140ALA00.0010.01511.055-0.774-0.7740.0000.0000.0000.000
141A141ILE0-0.028-0.0099.8331.5641.5640.0000.0000.0000.000
142A142LYS10.7990.9007.189-20.220-20.2200.0000.0000.0000.000
143A143LEU00.0260.0178.5771.4431.4430.0000.0000.0000.000
144A144ALA00.0270.0174.353-0.418-0.349-0.001-0.010-0.0590.000
145A145ASP-1-0.709-0.7595.68521.25421.2540.0000.0000.0000.000
146A146PHE00.0920.0467.584-0.436-0.4360.0000.0000.0000.000
147A147GLY00.0240.00610.626-0.744-0.7440.0000.0000.0000.000
148A148LEU00.0050.0108.735-0.545-0.5450.0000.0000.0000.000
149A149ALA0-0.0090.00311.855-0.243-0.2430.0000.0000.0000.000
150A150ARG10.8220.94014.891-10.662-10.6620.0000.0000.0000.000
151A151ALA00.0520.09413.818-0.457-0.4570.0000.0000.0000.000
152A152PHE00.009-0.01214.305-0.410-0.4100.0000.0000.0000.000
153A153GLY00.0390.03917.567-0.499-0.4990.0000.0000.0000.000
154A154VAL0-0.0260.02717.5520.5540.5540.0000.0000.0000.000
155A155PRO00.0210.06515.777-0.090-0.0900.0000.0000.0000.000
156A156VAL00.0140.02918.180-0.378-0.3780.0000.0000.0000.000
157A157ARG10.8470.92518.437-13.451-13.4510.0000.0000.0000.000
158A158THR00.0110.01714.2850.9850.9850.0000.0000.0000.000
159A159TYR0-0.005-0.0179.0790.2050.2050.0000.0000.0000.000
160A160THR00.0710.06612.4520.5710.5710.0000.0000.0000.000
161A161HIS00.0110.05914.5200.0600.0600.0000.0000.0000.000
162A162GLU-1-0.702-0.70517.40415.68315.6830.0000.0000.0000.000
163A163VAL0-0.027-0.00918.3780.5210.5210.0000.0000.0000.000
164A164VAL00.0260.02717.8990.4180.4180.0000.0000.0000.000
165A165THR00.0400.05320.087-0.413-0.4130.0000.0000.0000.000
166A166LEU00.0310.01920.8280.2730.2730.0000.0000.0000.000
167A167TRP0-0.057-0.01617.334-0.034-0.0340.0000.0000.0000.000
168A168TYR00.018-0.01216.228-0.060-0.0600.0000.0000.0000.000
169A169ARG10.8120.93520.485-11.011-11.0110.0000.0000.0000.000
170A170ALA00.0380.02322.880-0.208-0.2080.0000.0000.0000.000
171A171PRO00.0390.01424.930-0.209-0.2090.0000.0000.0000.000
172A172GLU-1-0.704-0.79426.6399.5609.5600.0000.0000.0000.000
173A173ILE0-0.080-0.03222.582-0.238-0.2380.0000.0000.0000.000
174A174LEU00.0420.04026.4630.2410.2410.0000.0000.0000.000
175A175LEU0-0.027-0.00628.634-0.223-0.2230.0000.0000.0000.000
176A176GLY00.0780.04130.123-0.236-0.2360.0000.0000.0000.000
177A177CYS0-0.0360.01229.900-0.162-0.1620.0000.0000.0000.000
178A178LYS10.8270.90328.675-7.278-7.2780.0000.0000.0000.000
179A179TYR0-0.0030.02328.1570.1510.1510.0000.0000.0000.000
180A180TYR00.0370.03521.9330.0250.0250.0000.0000.0000.000
181A181SER00.0310.01525.383-0.009-0.0090.0000.0000.0000.000
182A182THR00.0530.00621.3480.2320.2320.0000.0000.0000.000
183A183ALA00.0050.00921.7420.3980.3980.0000.0000.0000.000
184A184VAL0-0.016-0.00920.1540.1870.1870.0000.0000.0000.000
185A185ASP-1-0.688-0.80217.38512.92412.9240.0000.0000.0000.000
186A186ILE0-0.019-0.00118.6210.5930.5930.0000.0000.0000.000
187A187TRP00.0450.02021.0120.1870.1870.0000.0000.0000.000
188A188SER0-0.028-0.01616.7150.1590.1590.0000.0000.0000.000
189A189LEU00.0320.03615.7370.6930.6930.0000.0000.0000.000
190A190GLY00.0450.01118.1070.2580.2580.0000.0000.0000.000
191A191CYS0-0.092-0.03819.2950.0050.0050.0000.0000.0000.000
192A192ILE00.0290.00813.8140.5210.5210.0000.0000.0000.000
193A193PHE0-0.0280.01217.0810.6110.6110.0000.0000.0000.000
194A194ALA00.0390.01019.5570.0680.0680.0000.0000.0000.000
195A195GLU-1-0.654-0.72214.83817.98617.9860.0000.0000.0000.000
196A196MET0-0.047-0.03614.5721.0921.0920.0000.0000.0000.000
197A197VAL00.0220.04315.7960.3450.3450.0000.0000.0000.000
198A198THR0-0.0240.00418.645-0.233-0.2330.0000.0000.0000.000
199A199ARG10.8070.90310.528-25.852-25.8520.0000.0000.0000.000
200A200ARG10.8270.93216.192-14.181-14.1810.0000.0000.0000.000
201A201ALA00.0340.04118.577-0.141-0.1410.0000.0000.0000.000
202A202LEU00.0100.02720.291-0.424-0.4240.0000.0000.0000.000
203A203PHE00.016-0.00623.135-0.521-0.5210.0000.0000.0000.000
204A204PRO00.0350.03123.6900.0840.0840.0000.0000.0000.000
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