FMODB

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

Last updated: 2024-07-23

All entries: 37478

Number of unique PDB entries: 7783

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FMODB ID: 3QQVL

Calculation Name: 4FKG-AB-MD328-md3_20ns

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 2674
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge LIG=-1
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -18777859.29946
FMO2-HF: Nuclear repulsion 18478849.862949
FMO2-HF: Total energy -299009.43651
FMO2-MP2: Total energy -299828.952709


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.
-160.914953-140.00135656.191120-23.468629-53.636088-0.002603


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.
-312.932-406.28271.478-99.907-78.2230.318
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 : -0.680 / q_NPA : -0.652
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].
1A1MET10.7740.90618.923-11.344-11.3440.0000.0000.0000.000
2A2GLU-1-0.564-0.59314.89415.29915.2990.0000.0000.0000.000
3A3ASN00.0540.06013.340-0.305-0.3050.0000.0000.0000.000
4A4PHE00.0140.03010.2730.1830.1830.0000.0000.0000.000
5A5GLN00.0090.05212.2130.6250.6250.0000.0000.0000.000
6A6LYS10.9520.98011.068-20.739-20.7390.0000.0000.0000.000
7A7VAL0-0.0280.0029.671-1.162-1.1620.0000.0000.0000.000
8A8GLU-1-0.674-0.6367.30838.48238.4820.0000.0000.0000.000
9A9LYS10.8350.9417.981-31.439-31.4390.0000.0000.0000.000
10A10ILE0-0.022-0.0082.688-1.2172.2633.026-1.373-5.1340.018
11A11GLY00.0720.0663.33713.24614.8820.887-0.688-1.835-0.004
12A12GLU-1-0.670-0.6925.00222.36022.5110.000-0.015-0.1360.000
13A13GLY00.0320.0637.4042.5972.5970.0000.0000.0000.000
14A14THR00.0600.0579.535-1.584-1.5840.0000.0000.0000.000
15A15TYR0-0.052-0.0318.657-1.893-1.8930.0000.0000.0000.000
16A16GLY00.0450.0529.933-0.810-0.8100.0000.0000.0000.000
17A17VAL0-0.056-0.0047.9412.7282.7280.0000.0000.0000.000
18A18VAL0-0.007-0.0052.676-3.497-2.2890.536-0.316-1.428-0.001
19A19TYR0-0.003-0.0165.2852.4222.4220.0000.0000.0000.000
20A20LYS10.8880.9855.535-31.084-31.0840.0000.0000.0000.000
21A21ALA0-0.026-0.0347.655-1.384-1.3840.0000.0000.0000.000
22A22ARG10.8490.9279.446-16.275-16.2750.0000.0000.0000.000
23A23ASN00.0590.04911.681-0.975-0.9750.0000.0000.0000.000
24A24LYS10.8500.92413.278-13.007-13.0070.0000.0000.0000.000
25A25LEU00.0590.08716.645-0.319-0.3190.0000.0000.0000.000
26A26THR00.0220.04114.200-0.294-0.2940.0000.0000.0000.000
27A27GLY00.0610.07315.865-0.163-0.1630.0000.0000.0000.000
28A28GLU-1-0.735-0.63111.18415.66615.6660.0000.0000.0000.000
29A29VAL0-0.039-0.0188.2180.0780.0780.0000.0000.0000.000
30A30VAL00.0040.0155.704-0.274-0.2740.0000.0000.0000.000
31A31ALA00.0300.0172.7500.9472.2332.853-1.059-3.0790.006
32A32LEU0-0.060-0.0373.823-4.578-4.0680.006-0.081-0.4340.000
33A33LYS10.8250.8922.498-26.819-25.8811.740-0.424-2.2540.003
34A34LYS10.8530.9374.997-19.793-19.752-0.001-0.002-0.0380.000
35A35ILE0-0.0020.0017.1210.9790.9790.0000.0000.0000.000
36A36ARG10.7840.88710.248-16.064-16.0640.0000.0000.0000.000
37A37LEU0-0.062-0.01812.8151.3371.3370.0000.0000.0000.000
38A38ASP-1-0.591-0.62815.41312.51512.5150.0000.0000.0000.000
39A39THR0-0.0350.05318.8740.1270.1270.0000.0000.0000.000
40A40GLU-1-0.537-0.56821.55611.02911.0290.0000.0000.0000.000
41A41THR0-0.0340.04022.567-0.242-0.2420.0000.0000.0000.000
42A42GLU-1-0.637-0.55819.58912.68712.6870.0000.0000.0000.000
43A43GLY00.0120.04218.5450.0430.0430.0000.0000.0000.000
44A44VAL00.0090.01614.3030.4540.4540.0000.0000.0000.000
45A45PRO00.0360.02317.378-0.400-0.4000.0000.0000.0000.000
46A46SER00.0070.00617.7200.2810.2810.0000.0000.0000.000
47A47THR00.0140.05117.946-0.200-0.2000.0000.0000.0000.000
48A48ALA00.0120.02313.6780.1910.1910.0000.0000.0000.000
49A49ILE0-0.049-0.01213.4360.3740.3740.0000.0000.0000.000
50A50ARG10.7800.89215.615-11.046-11.0460.0000.0000.0000.000
51A51GLU-1-0.646-0.66214.25311.08411.0840.0000.0000.0000.000
52A52ILE00.0020.00910.6880.1200.1200.0000.0000.0000.000
53A53SER00.0150.02412.8540.0530.0530.0000.0000.0000.000
54A54LEU00.0360.05514.582-0.120-0.1200.0000.0000.0000.000
55A55LEU0-0.026-0.0087.1090.1420.1420.0000.0000.0000.000
56A56LYS10.8380.96010.608-11.002-11.0020.0000.0000.0000.000
57A57GLU-1-0.616-0.62112.3549.9899.9890.0000.0000.0000.000
58A58LEU00.0050.04011.498-0.154-0.1540.0000.0000.0000.000
59A59ASN00.0220.03111.4501.1731.1730.0000.0000.0000.000
60A60HIS00.0870.06312.041-0.086-0.0860.0000.0000.0000.000
61A61PRO00.0140.02311.8210.6020.6020.0000.0000.0000.000
62A62ASN00.0440.04611.196-0.099-0.0990.0000.0000.0000.000
63A63ILE00.0140.0218.4830.6110.6110.0000.0000.0000.000
64A64VAL0-0.0080.0192.699-1.630-0.6970.268-0.203-0.9970.000
65A65LYS10.9000.9766.057-13.211-13.2110.0000.0000.0000.000
66A66LEU0-0.037-0.0175.918-0.147-0.1470.0000.0000.0000.000
67A67LEU0-0.0140.0127.293-0.421-0.4210.0000.0000.0000.000
68A68ASP-1-0.687-0.6808.47011.89411.8940.0000.0000.0000.000
69A69VAL00.0860.0548.4870.5530.5530.0000.0000.0000.000
70A70ILE0-0.0300.0369.894-0.485-0.4850.0000.0000.0000.000
71A71HIS00.0360.04912.2730.7520.7520.0000.0000.0000.000
72A72THR00.0250.04615.094-0.470-0.4700.0000.0000.0000.000
73A73GLU-1-0.636-0.58416.61913.02013.0200.0000.0000.0000.000
74A74ASN00.0450.09318.5220.2870.2870.0000.0000.0000.000
75A75LYS10.8460.99113.391-14.174-14.1740.0000.0000.0000.000
76A76LEU00.0210.01310.758-0.517-0.5170.0000.0000.0000.000
77A77TYR00.015-0.0017.5080.7270.7270.0000.0000.0000.000
78A78LEU0-0.0300.0015.269-1.122-1.1220.0000.0000.0000.000
79A79VAL00.0280.0154.5871.0721.217-0.001-0.010-0.1340.000
80A80PHE00.020-0.0012.171-4.076-2.3803.737-1.370-4.062-0.009
81A81GLU-1-0.655-0.7094.09318.01518.5450.000-0.235-0.295-0.001
82A82PHE0-0.0080.0061.987-16.236-12.6625.302-3.781-5.094-0.037
83A83LEU00.0080.0101.907-9.521-15.17115.775-4.778-5.3470.037
84A84HIS00.0560.0701.849-10.203-11.1018.885-3.301-4.686-0.048
85A85GLN00.0390.0332.78311.32514.7993.500-2.413-4.562-0.001
86A86ASP-1-0.710-0.7802.56844.22046.6970.9320.289-3.697-0.002
87A87LEU00.0490.0174.2490.5260.7660.006-0.037-0.2100.000
88A88LYS10.7910.8985.351-31.095-31.0950.0000.0000.0000.000
89A89LYS10.8820.9522.436-105.048-102.5364.124-2.408-4.2280.034
90A90PHE00.0430.0405.937-3.573-3.5730.0000.0000.0000.000
91A91MET00.0670.0448.789-2.258-2.2580.0000.0000.0000.000
92A92ASP-1-0.732-0.6827.96334.37434.3740.0000.0000.0000.000
93A93ALA00.0370.0458.584-2.584-2.5840.0000.0000.0000.000
94A94SER00.0560.04110.558-3.103-3.1030.0000.0000.0000.000
95A95ALA0-0.057-0.01313.121-2.076-2.0760.0000.0000.0000.000
96A96LEU0-0.0030.03814.890-1.449-1.4490.0000.0000.0000.000
97A97THR00.0240.02016.080-1.012-1.0120.0000.0000.0000.000
98A98GLY00.0180.03417.498-1.237-1.2370.0000.0000.0000.000
99A99ILE0-0.005-0.00513.976-0.168-0.1680.0000.0000.0000.000
100A100PRO00.0390.04018.047-0.855-0.8550.0000.0000.0000.000
101A101LEU00.0470.03120.7950.3550.3550.0000.0000.0000.000
102A102PRO00.0320.02422.3770.3090.3090.0000.0000.0000.000
103A103LEU00.0170.05316.6530.0050.0050.0000.0000.0000.000
104A104ILE0-0.007-0.00917.9430.5910.5910.0000.0000.0000.000
105A105LYS10.7970.91819.067-11.388-11.3880.0000.0000.0000.000
106A106SER00.005-0.01219.223-0.411-0.4110.0000.0000.0000.000
107A107TYR0-0.039-0.02712.362-0.008-0.0080.0000.0000.0000.000
108A108LEU00.0040.01516.6110.0640.0640.0000.0000.0000.000
109A109PHE0-0.0080.00518.379-0.172-0.1720.0000.0000.0000.000
110A110GLN0-0.009-0.02214.0410.7550.7550.0000.0000.0000.000
111A111LEU00.0360.01511.7870.0590.0590.0000.0000.0000.000
112A112LEU0-0.010-0.00615.153-0.403-0.4030.0000.0000.0000.000
113A113GLN0-0.016-0.01617.323-0.006-0.0060.0000.0000.0000.000
114A114GLY00.0290.05214.005-0.436-0.4360.0000.0000.0000.000
115A115LEU00.007-0.00414.633-0.347-0.3470.0000.0000.0000.000
116A116ALA00.0390.01515.835-0.461-0.4610.0000.0000.0000.000
117A117PHE00.0200.05715.082-0.513-0.5130.0000.0000.0000.000
118A118CYS0-0.017-0.00212.623-0.349-0.3490.0000.0000.0000.000
119A119HIS00.0250.01416.133-0.726-0.7260.0000.0000.0000.000
120A120SER00.0350.04619.336-0.517-0.5170.0000.0000.0000.000
121A121HIS00.0470.11317.769-0.523-0.5230.0000.0000.0000.000
122A122ARG10.7890.89420.287-9.154-9.1540.0000.0000.0000.000
123A123VAL00.0220.04514.152-0.072-0.0720.0000.0000.0000.000
124A124LEU00.0220.00116.1170.2620.2620.0000.0000.0000.000
125A125HIS0-0.0270.0258.533-0.804-0.8040.0000.0000.0000.000
126A126ARG10.7880.87812.944-11.857-11.8570.0000.0000.0000.000
127A127ASP-1-0.663-0.71311.56018.94818.9480.0000.0000.0000.000
128A128LEU00.0120.03911.4081.2511.2510.0000.0000.0000.000
129A129LYS10.9391.0029.538-23.056-23.0560.0000.0000.0000.000
130A130PRO00.0500.0388.7871.2801.2800.0000.0000.0000.000
131A131GLN00.0800.0635.2170.8190.8190.0000.0000.0000.000
132A132ASN0-0.091-0.0065.1374.1054.254-0.001-0.008-0.1410.000
133A133LEU00.0060.0186.481-2.644-2.6440.0000.0000.0000.000
134A134LEU0-0.011-0.0132.435-0.4631.4744.595-1.162-5.3710.006
135A135ILE00.0160.0005.549-3.675-3.6750.0000.0000.0000.000
136A136ASN00.0750.0625.7052.5292.5290.0000.0000.0000.000
137A137THR0-0.039-0.0157.5751.2701.2700.0000.0000.0000.000
138A138GLU-1-0.703-0.6528.92017.98617.9860.0000.0000.0000.000
139A139GLY00.0750.07310.536-1.357-1.3570.0000.0000.0000.000
140A140ALA00.0110.02211.154-0.218-0.2180.0000.0000.0000.000
141A141ILE0-0.025-0.0229.6912.0112.0110.0000.0000.0000.000
142A142LYS10.7360.8606.983-19.515-19.5150.0000.0000.0000.000
143A143LEU00.0140.0298.4311.8421.8420.0000.0000.0000.000
144A144ALA00.0310.0133.350-1.255-0.9650.024-0.065-0.2490.000
145A145ASP-1-0.744-0.7704.27025.71925.9740.000-0.029-0.2260.000
146A146PHE00.0710.0426.123-0.313-0.3130.0000.0000.0000.000
147A147GLY00.0390.0408.706-0.763-0.7630.0000.0000.0000.000
148A148LEU0-0.0170.0155.783-0.392-0.3920.0000.0000.0000.000
149A149ALA00.0070.0069.988-0.041-0.0410.0000.0000.0000.000
150A150ARG10.8200.87413.090-11.245-11.2450.0000.0000.0000.000
151A151ALA0-0.0040.03712.911-0.577-0.5770.0000.0000.0000.000
152A152PHE00.0300.01713.312-0.454-0.4540.0000.0000.0000.000
153A153GLY0-0.0020.05116.009-0.730-0.7300.0000.0000.0000.000
154A154VAL00.0330.03614.7610.7470.7470.0000.0000.0000.000
155A155PRO0-0.0230.03515.043-0.685-0.6850.0000.0000.0000.000
156A156VAL00.0150.02117.8930.4080.4080.0000.0000.0000.000
157A157ARG10.7940.89119.069-13.993-13.9930.0000.0000.0000.000
158A158THR0-0.0050.01414.130-0.133-0.1330.0000.0000.0000.000
159A159TYR00.0090.02416.432-1.024-1.0240.0000.0000.0000.000
160A160THR00.0220.01915.320-1.083-1.0830.0000.0000.0000.000
161A161HIS00.0410.07318.111-0.550-0.5500.0000.0000.0000.000
162A162GLU-1-0.662-0.63914.66621.76121.7610.0000.0000.0000.000
163A163VAL00.0260.01617.346-0.575-0.5750.0000.0000.0000.000
164A164VAL0-0.0070.02214.5951.3651.3650.0000.0000.0000.000
165A165THR00.0210.06115.852-0.881-0.8810.0000.0000.0000.000
166A166LEU00.020-0.00417.3970.2580.2580.0000.0000.0000.000
167A167TRP0-0.0120.03313.091-0.347-0.3470.0000.0000.0000.000
168A168TYR00.0170.01912.652-0.127-0.1270.0000.0000.0000.000
169A169ARG10.8430.91917.853-13.836-13.8360.0000.0000.0000.000
170A170ALA00.0360.02520.266-0.251-0.2510.0000.0000.0000.000
171A171PRO00.001-0.00422.870-0.134-0.1340.0000.0000.0000.000
172A172GLU-1-0.645-0.75324.61310.56710.5670.0000.0000.0000.000
173A173ILE0-0.038-0.00520.472-0.238-0.2380.0000.0000.0000.000
174A174LEU0-0.0070.01623.991-0.126-0.1260.0000.0000.0000.000
175A175LEU0-0.042-0.00826.461-0.263-0.2630.0000.0000.0000.000
176A176GLY00.0890.04228.188-0.313-0.3130.0000.0000.0000.000
177A177CYS0-0.058-0.00726.474-0.186-0.1860.0000.0000.0000.000
178A178LYS10.8340.93024.226-9.847-9.8470.0000.0000.0000.000
179A179TYR0-0.052-0.00223.8090.1430.1430.0000.0000.0000.000
180A180TYR00.0540.07319.350-0.040-0.0400.0000.0000.0000.000
181A181SER00.0480.01323.0310.1950.1950.0000.0000.0000.000
182A182THR00.029-0.01219.3590.2270.2270.0000.0000.0000.000
183A183ALA00.0110.02020.5440.4320.4320.0000.0000.0000.000
184A184VAL0-0.041-0.01318.5660.3090.3090.0000.0000.0000.000
185A185ASP-1-0.711-0.81415.85214.52914.5290.0000.0000.0000.000
186A186ILE0-0.0370.00017.9570.6420.6420.0000.0000.0000.000
187A187TRP00.0690.03020.4830.1400.1400.0000.0000.0000.000
188A188SER00.0270.02116.1900.2630.2630.0000.0000.0000.000
189A189LEU0-0.0280.01415.3150.8870.8870.0000.0000.0000.000
190A190GLY00.0370.01017.6080.3800.3800.0000.0000.0000.000
191A191CYS0-0.043-0.02017.988-0.105-0.1050.0000.0000.0000.000
192A192ILE0-0.0090.00113.0830.4040.4040.0000.0000.0000.000
193A193PHE0-0.0180.01616.7750.3890.3890.0000.0000.0000.000
194A194ALA00.0530.03019.449-0.068-0.0680.0000.0000.0000.000
195A195GLU-1-0.676-0.66014.77720.54920.5490.0000.0000.0000.000
196A196MET0-0.006-0.00514.4060.6000.6000.0000.0000.0000.000
197A197VAL00.0180.03717.1860.0350.0350.0000.0000.0000.000
198A198THR00.0360.06020.121-0.246-0.2460.0000.0000.0000.000
199A199ARG10.8310.94617.058-16.917-16.9170.0000.0000.0000.000
200A200ARG10.8980.97117.652-12.796-12.7960.0000.0000.0000.000
201A201ALA00.0470.04917.485-0.224-0.2240.0000.0000.0000.000
202A202LEU00.0250.06118.774-0.773-0.7730.0000.0000.0000.000
203A203PHE00.007-0.02520.884-0.849-0.8490.0000.0000.0000.000
204A204PRO00.1060.07021.2420.4510.4510.0000.0000.0000.000
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