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: 666VZ

Calculation Name: 4FKG-AB-MD328-md2_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 2621
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge LIG=-1
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -18502315.370499
FMO2-HF: Nuclear repulsion 18207335.192865
FMO2-HF: Total energy -294980.177634
FMO2-MP2: Total energy -295789.207733


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.
-125.487377-103.24219448.543278-20.417596-50.3708660.043421


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.
-344.808-460.703318.169-121.053-81.2270.329
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 : -0.670 / q_NPA : -0.570
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].
1A1MET10.7130.86314.337-12.368-12.3680.0000.0000.0000.000
2A2GLU-1-0.639-0.69216.75413.11413.1140.0000.0000.0000.000
3A3ASN00.0360.01713.1050.1900.1900.0000.0000.0000.000
4A4PHE00.0210.0259.7020.1530.1530.0000.0000.0000.000
5A5GLN00.0470.06010.6350.9040.9040.0000.0000.0000.000
6A6LYS10.8670.9289.380-18.022-18.0220.0000.0000.0000.000
7A7VAL0-0.0050.0489.411-1.297-1.2970.0000.0000.0000.000
8A8GLU-1-0.661-0.6314.95954.76054.904-0.001-0.005-0.1380.000
9A9LYS10.8870.9617.665-23.954-23.9540.0000.0000.0000.000
10A10ILE0-0.0500.0022.6300.2932.9595.963-1.991-6.6390.016
11A11GLY00.0770.0472.8100.5352.2190.433-0.737-1.379-0.008
12A12GLU-1-0.722-0.7005.41218.65218.6520.0000.0000.0000.000
13A13GLY00.0280.0328.6131.3251.3250.0000.0000.0000.000
14A14THR0-0.040-0.0119.719-0.713-0.7130.0000.0000.0000.000
15A15TYR00.0110.0087.871-1.747-1.7470.0000.0000.0000.000
16A16GLY00.0610.0479.584-0.907-0.9070.0000.0000.0000.000
17A17VAL0-0.036-0.0277.9971.4911.4910.0000.0000.0000.000
18A18VAL0-0.010-0.0142.174-2.660-2.5412.577-0.532-2.1640.000
19A19TYR0-0.012-0.0254.7392.9383.102-0.001-0.009-0.1550.000
20A20LYS10.8550.9443.775-49.641-49.0200.001-0.053-0.5690.000
21A21ALA00.029-0.0057.076-1.843-1.8430.0000.0000.0000.000
22A22ARG10.8150.8658.913-21.809-21.8090.0000.0000.0000.000
23A23ASN00.0280.03910.999-1.402-1.4020.0000.0000.0000.000
24A24LYS10.8660.90912.540-14.499-14.4990.0000.0000.0000.000
25A25LEU00.0020.07115.482-0.586-0.5860.0000.0000.0000.000
26A26THR0-0.033-0.03314.230-0.279-0.2790.0000.0000.0000.000
27A27GLY00.0770.04915.0830.0780.0780.0000.0000.0000.000
28A28GLU-1-0.738-0.72510.97017.05417.0540.0000.0000.0000.000
29A29VAL00.0040.0166.423-0.296-0.2960.0000.0000.0000.000
30A30VAL00.0030.0355.585-1.126-1.1260.0000.0000.0000.000
31A31ALA0-0.028-0.0172.2671.8982.9362.879-1.019-2.8970.004
32A32LEU0-0.0110.0184.133-3.985-3.5420.007-0.067-0.3820.000
33A33LYS10.8570.9172.586-21.826-20.5861.103-0.419-1.9240.000
34A34LYS10.7960.9104.625-18.038-17.9630.000-0.013-0.0620.000
35A35ILE0-0.0160.0027.2210.5270.5270.0000.0000.0000.000
36A36ARG10.7970.84710.213-13.572-13.5720.0000.0000.0000.000
37A37LEU00.0350.06113.3050.6720.6720.0000.0000.0000.000
38A38ASP-1-0.625-0.62815.21211.10211.1020.0000.0000.0000.000
39A39THR00.0290.03015.668-0.435-0.4350.0000.0000.0000.000
40A40GLU-1-0.728-0.68718.38611.13411.1340.0000.0000.0000.000
41A41THR00.0400.03920.994-0.485-0.4850.0000.0000.0000.000
42A42GLU-1-0.728-0.62422.3718.9928.9920.0000.0000.0000.000
43A43GLY00.0910.08121.945-0.374-0.3740.0000.0000.0000.000
44A44VAL00.0160.01719.3180.3510.3510.0000.0000.0000.000
45A45PRO00.0130.05415.783-0.358-0.3580.0000.0000.0000.000
46A46SER0-0.014-0.01317.5800.1720.1720.0000.0000.0000.000
47A47THR00.0170.00319.568-0.019-0.0190.0000.0000.0000.000
48A48ALA00.0580.04515.854-0.104-0.1040.0000.0000.0000.000
49A49ILE0-0.040-0.01116.3850.2280.2280.0000.0000.0000.000
50A50ARG10.8200.87617.151-9.221-9.2210.0000.0000.0000.000
51A51GLU-1-0.691-0.72514.37510.02210.0220.0000.0000.0000.000
52A52ILE0-0.0050.00012.0870.3290.3290.0000.0000.0000.000
53A53SER0-0.026-0.03213.7840.2020.2020.0000.0000.0000.000
54A54LEU00.0360.03815.031-0.006-0.0060.0000.0000.0000.000
55A55LEU00.0380.0197.9830.1060.1060.0000.0000.0000.000
56A56LYS10.7930.89411.343-10.149-10.1490.0000.0000.0000.000
57A57GLU-1-0.682-0.68612.9139.6069.6060.0000.0000.0000.000
58A58LEU0-0.021-0.00111.902-0.184-0.1840.0000.0000.0000.000
59A59ASN00.0010.03711.3600.9740.9740.0000.0000.0000.000
60A60HIS0-0.001-0.00311.4270.0090.0090.0000.0000.0000.000
61A61PRO00.0020.00711.1800.7040.7040.0000.0000.0000.000
62A62ASN00.0150.05210.9160.0450.0450.0000.0000.0000.000
63A63ILE0-0.016-0.0107.7620.7150.7150.0000.0000.0000.000
64A64VAL0-0.040-0.0112.185-1.471-0.6121.162-0.469-1.553-0.001
65A65LYS10.9430.9945.525-15.217-15.2170.0000.0000.0000.000
66A66LEU0-0.014-0.0035.870-0.046-0.0460.0000.0000.0000.000
67A67LEU0-0.0190.0076.935-0.171-0.1710.0000.0000.0000.000
68A68ASP-1-0.676-0.6968.45111.89611.8960.0000.0000.0000.000
69A69VAL00.0280.0308.7650.4740.4740.0000.0000.0000.000
70A70ILE0-0.0150.0169.128-0.551-0.5510.0000.0000.0000.000
71A71HIS00.0870.07212.5220.5090.5090.0000.0000.0000.000
72A72THR00.0330.00011.825-0.342-0.3420.0000.0000.0000.000
73A73GLU-1-0.702-0.71113.07916.60416.6040.0000.0000.0000.000
74A74ASN0-0.0240.00416.249-0.541-0.5410.0000.0000.0000.000
75A75LYS10.8200.91813.930-12.953-12.9530.0000.0000.0000.000
76A76LEU00.0070.01811.7000.2160.2160.0000.0000.0000.000
77A77TYR0-0.055-0.0747.7561.2251.2250.0000.0000.0000.000
78A78LEU0-0.012-0.0035.718-0.886-0.8860.0000.0000.0000.000
79A79VAL0-0.016-0.0135.1311.0701.0700.0000.0000.0000.000
80A80PHE00.0380.0102.181-2.829-1.6422.407-0.888-2.706-0.003
81A81GLU-1-0.715-0.7334.15117.86318.9990.001-0.611-0.526-0.002
82A82PHE00.0440.0191.848-22.455-19.86015.271-7.879-9.988-0.050
83A83LEU0-0.002-0.0082.134-7.467-10.3367.122-0.381-3.8720.023
84A84HIS00.0190.0132.354-8.083-4.1091.780-2.150-3.604-0.031
85A85GLN00.0090.0252.66111.57114.5892.329-1.750-3.598-0.009
86A86ASP-1-0.738-0.7443.57642.04343.2130.0520.108-1.3300.000
87A87LEU00.0480.0175.991-0.026-0.0260.0000.0000.0000.000
88A88LYS10.8480.9327.540-29.008-29.0080.0000.0000.0000.000
89A89LYS10.8770.9305.319-49.303-49.3030.0000.0000.0000.000
90A90PHE00.0040.0068.101-1.807-1.8070.0000.0000.0000.000
91A91MET00.0050.03410.696-2.645-2.6450.0000.0000.0000.000
92A92ASP-1-0.725-0.71410.67125.23525.2350.0000.0000.0000.000
93A93ALA00.0360.04410.379-1.683-1.6830.0000.0000.0000.000
94A94SER00.0170.04012.504-1.437-1.4370.0000.0000.0000.000
95A95ALA00.0610.04316.072-1.389-1.3890.0000.0000.0000.000
96A96LEU0-0.0210.03318.186-1.321-1.3210.0000.0000.0000.000
97A97THR0-0.034-0.00618.024-0.932-0.9320.0000.0000.0000.000
98A98GLY00.0700.06919.510-0.805-0.8050.0000.0000.0000.000
99A99ILE0-0.0180.00415.7400.7380.7380.0000.0000.0000.000
100A100PRO00.0450.03718.399-0.930-0.9300.0000.0000.0000.000
101A101LEU00.010-0.00321.2650.3560.3560.0000.0000.0000.000
102A102PRO0-0.013-0.00123.0880.0520.0520.0000.0000.0000.000
103A103LEU00.017-0.00215.571-0.075-0.0750.0000.0000.0000.000
104A104ILE0-0.020-0.01118.4820.3520.3520.0000.0000.0000.000
105A105LYS10.8270.91019.659-11.226-11.2260.0000.0000.0000.000
106A106SER0-0.018-0.01417.665-0.182-0.1820.0000.0000.0000.000
107A107TYR0-0.017-0.04812.7360.0860.0860.0000.0000.0000.000
108A108LEU00.0290.01416.364-0.045-0.0450.0000.0000.0000.000
109A109PHE0-0.019-0.01618.708-0.307-0.3070.0000.0000.0000.000
110A110GLN0-0.007-0.00114.687-0.273-0.2730.0000.0000.0000.000
111A111LEU00.018-0.00612.391-0.203-0.2030.0000.0000.0000.000
112A112LEU00.0230.01015.056-0.444-0.4440.0000.0000.0000.000
113A113GLN00.0430.09016.792-0.477-0.4770.0000.0000.0000.000
114A114GLY00.0630.02113.569-0.395-0.3950.0000.0000.0000.000
115A115LEU0-0.019-0.00313.684-0.410-0.4100.0000.0000.0000.000
116A116ALA00.0080.00515.771-0.485-0.4850.0000.0000.0000.000
117A117PHE0-0.062-0.00314.526-0.526-0.5260.0000.0000.0000.000
118A118CYS0-0.0020.00612.481-0.432-0.4320.0000.0000.0000.000
119A119HIS00.0620.04416.129-0.621-0.6210.0000.0000.0000.000
120A120SER0-0.0140.02219.111-0.506-0.5060.0000.0000.0000.000
121A121HIS0-0.0140.03318.561-0.481-0.4810.0000.0000.0000.000
122A122ARG10.8260.87719.487-8.859-8.8590.0000.0000.0000.000
123A123VAL00.0070.04813.1510.0460.0460.0000.0000.0000.000
124A124LEU0-0.031-0.02114.8590.0710.0710.0000.0000.0000.000
125A125HIS0-0.038-0.0208.232-0.642-0.6420.0000.0000.0000.000
126A126ARG10.8250.89612.694-11.133-11.1330.0000.0000.0000.000
127A127ASP-1-0.763-0.78312.36116.40716.4070.0000.0000.0000.000
128A128LEU0-0.0120.01411.3521.0521.0520.0000.0000.0000.000
129A129LYS10.8300.94310.816-20.281-20.2810.0000.0000.0000.000
130A130PRO00.0670.02110.7130.7350.7350.0000.0000.0000.000
131A131GLN00.0370.0245.979-0.574-0.5740.0000.0000.0000.000
132A132ASN0-0.0430.0115.8733.0043.0040.0000.0000.0000.000
133A133LEU0-0.037-0.0186.875-1.761-1.7610.0000.0000.0000.000
134A134LEU0-0.008-0.0062.635-1.8070.5455.333-1.406-6.2800.018
135A135ILE00.0060.0056.173-3.700-3.7000.0000.0000.0000.000
136A136ASN0-0.003-0.0136.3103.0543.0540.0000.0000.0000.000
137A137THR00.018-0.0128.512-0.745-0.7450.0000.0000.0000.000
138A138GLU-1-0.684-0.70010.77815.70615.7060.0000.0000.0000.000
139A139GLY00.0450.02613.070-1.203-1.2030.0000.0000.0000.000
140A140ALA00.0160.04310.808-0.454-0.4540.0000.0000.0000.000
141A141ILE0-0.009-0.00810.0411.4861.4860.0000.0000.0000.000
142A142LYS10.7660.8866.655-19.715-19.7150.0000.0000.0000.000
143A143LEU00.0070.0108.1672.0062.0060.0000.0000.0000.000
144A144ALA00.0310.0212.858-1.268-0.8130.126-0.137-0.4440.000
145A145ASP-1-0.645-0.6974.21323.42223.593-0.001-0.009-0.1620.000
146A146PHE0-0.0240.0285.967-0.717-0.7170.0000.0000.0000.000
147A147GLY00.0600.0248.794-0.486-0.4860.0000.0000.0000.000
148A148LEU0-0.0310.0146.238-0.394-0.3940.0000.0000.0000.000
149A149ALA00.0660.03410.828-0.406-0.4060.0000.0000.0000.000
150A150ARG10.8800.93713.334-10.246-10.2460.0000.0000.0000.000
151A151ALA0-0.0290.01413.226-0.426-0.4260.0000.0000.0000.000
152A152PHE00.033-0.01010.905-0.310-0.3100.0000.0000.0000.000
153A153GLY00.0820.09714.5670.0030.0030.0000.0000.0000.000
154A154VAL00.0030.00712.6790.7770.7770.0000.0000.0000.000
155A155PRO00.0340.07114.992-0.538-0.5380.0000.0000.0000.000
156A156VAL0-0.0110.00017.1650.5620.5620.0000.0000.0000.000
157A157ARG10.8090.87518.720-11.433-11.4330.0000.0000.0000.000
158A158THR00.0530.04614.683-0.633-0.6330.0000.0000.0000.000
159A159TYR00.0370.03716.754-0.619-0.6190.0000.0000.0000.000
160A160THR00.0010.00217.410-0.805-0.8050.0000.0000.0000.000
161A161HIS00.0210.07220.2860.1700.1700.0000.0000.0000.000
162A162GLU-1-0.686-0.65115.65318.15118.1510.0000.0000.0000.000
163A163VAL00.0460.02518.3340.3530.3530.0000.0000.0000.000
164A164VAL0-0.0250.01213.8700.8680.8680.0000.0000.0000.000
165A165THR00.0100.02313.7851.0921.0920.0000.0000.0000.000
166A166LEU00.0130.01915.9460.3170.3170.0000.0000.0000.000
167A167TRP0-0.008-0.01714.478-0.352-0.3520.0000.0000.0000.000
168A168TYR0-0.048-0.05114.877-0.044-0.0440.0000.0000.0000.000
169A169ARG10.8280.90415.674-13.960-13.9600.0000.0000.0000.000
170A170ALA00.0160.01219.488-0.277-0.2770.0000.0000.0000.000
171A171PRO00.0380.02821.990-0.061-0.0610.0000.0000.0000.000
172A172GLU-1-0.670-0.78723.99910.10410.1040.0000.0000.0000.000
173A173ILE00.0000.00919.096-0.196-0.1960.0000.0000.0000.000
174A174LEU0-0.0280.03722.251-0.113-0.1130.0000.0000.0000.000
175A175LEU0-0.0010.00324.889-0.197-0.1970.0000.0000.0000.000
176A176GLY00.0080.01025.997-0.308-0.3080.0000.0000.0000.000
177A177CYS0-0.042-0.04026.220-0.297-0.2970.0000.0000.0000.000
178A178LYS10.9110.97325.081-7.719-7.7190.0000.0000.0000.000
179A179TYR00.020-0.00125.2740.1630.1630.0000.0000.0000.000
180A180TYR0-0.0060.04719.2420.0410.0410.0000.0000.0000.000
181A181SER00.0010.03322.950-0.222-0.2220.0000.0000.0000.000
182A182THR00.0790.00518.7790.1920.1920.0000.0000.0000.000
183A183ALA0-0.0300.00819.6470.4780.4780.0000.0000.0000.000
184A184VAL00.0140.02417.5710.2050.2050.0000.0000.0000.000
185A185ASP-1-0.773-0.87615.43713.68813.6880.0000.0000.0000.000
186A186ILE00.0210.02017.2250.6120.6120.0000.0000.0000.000
187A187TRP00.0700.04220.021-0.068-0.0680.0000.0000.0000.000
188A188SER0-0.027-0.02616.0040.1130.1130.0000.0000.0000.000
189A189LEU00.0070.00015.9180.7070.7070.0000.0000.0000.000
190A190GLY00.0350.01617.6890.2650.2650.0000.0000.0000.000
191A191CYS0-0.061-0.02319.112-0.006-0.0060.0000.0000.0000.000
192A192ILE00.0070.03413.7930.4510.4510.0000.0000.0000.000
193A193PHE00.004-0.00617.5320.3790.3790.0000.0000.0000.000
194A194ALA00.0630.03619.852-0.155-0.1550.0000.0000.0000.000
195A195GLU-1-0.706-0.73515.26419.45019.4500.0000.0000.0000.000
196A196MET0-0.014-0.01815.7360.2120.2120.0000.0000.0000.000
197A197VAL00.0080.03018.667-0.100-0.1000.0000.0000.0000.000
198A198THR0-0.0100.02621.759-0.279-0.2790.0000.0000.0000.000
199A199ARG10.8060.91218.985-15.155-15.1550.0000.0000.0000.000
200A200ARG10.8340.91618.596-13.527-13.5270.0000.0000.0000.000
201A201ALA00.0030.02517.835-0.457-0.4570.0000.0000.0000.000
202A202LEU00.0130.03019.456-0.587-0.5870.0000.0000.0000.000
203A203PHE00.0180.00622.188-0.687-0.6870.0000.0000.0000.000
204A204PRO00.0430.02219.757-0.035-0.0350.0000.0000.0000.000
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