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: 7GG7K

Calculation Name: 4FKG-AB-MD328-md4_12ns

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 2646
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge LIG=-1
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -18614299.08777
FMO2-HF: Nuclear repulsion 18317418.436322
FMO2-HF: Total energy -296880.651448
FMO2-MP2: Total energy -297694.831768


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.
-133.372505-107.61934353.783427-23.517300-56.0192880.014182


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.
-301.719-397.286293.416-117.844-80.0040.317
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 : -0.685 / q_NPA : -0.612
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].
1A1MET10.7510.87811.458-13.590-13.5900.0000.0000.0000.000
2A2GLU-1-0.606-0.63215.99911.76111.7610.0000.0000.0000.000
3A3ASN00.0480.05313.860-0.610-0.6100.0000.0000.0000.000
4A4PHE00.0010.02410.9170.3970.3970.0000.0000.0000.000
5A5GLN00.0410.05112.119-1.502-1.5020.0000.0000.0000.000
6A6LYS10.8660.95710.474-18.197-18.1970.0000.0000.0000.000
7A7VAL0-0.0130.0139.844-1.438-1.4380.0000.0000.0000.000
8A8GLU-1-0.661-0.6454.95657.78857.903-0.001-0.008-0.1070.000
9A9LYS10.8590.9407.113-34.840-34.8400.0000.0000.0000.000
10A10ILE0-0.071-0.0342.686-1.3142.0657.288-2.184-8.4840.022
11A11GLY00.0330.0133.1482.2614.0920.273-0.802-1.302-0.006
12A12GLU-1-0.642-0.6575.12321.35921.405-0.001-0.004-0.0410.000
13A13GLY00.0120.0348.5981.2371.2370.0000.0000.0000.000
14A14THR00.001-0.01210.094-0.768-0.7680.0000.0000.0000.000
15A15TYR00.0030.0407.893-1.160-1.1600.0000.0000.0000.000
16A16GLY00.027-0.00110.363-1.044-1.0440.0000.0000.0000.000
17A17VAL0-0.047-0.0078.8281.1071.1070.0000.0000.0000.000
18A18VAL00.0120.0083.264-3.212-2.3340.080-0.172-0.7860.000
19A19TYR00.0130.0155.4723.1123.1120.0000.0000.0000.000
20A20LYS10.9280.9834.879-37.086-37.0860.0000.0000.0000.000
21A21ALA0-0.023-0.0246.848-1.608-1.6080.0000.0000.0000.000
22A22ARG10.8580.8979.301-16.766-16.7660.0000.0000.0000.000
23A23ASN0-0.002-0.01011.909-1.183-1.1830.0000.0000.0000.000
24A24LYS10.8020.92213.641-13.871-13.8710.0000.0000.0000.000
25A25LEU0-0.0270.04816.955-0.433-0.4330.0000.0000.0000.000
26A26THR00.035-0.01014.902-0.147-0.1470.0000.0000.0000.000
27A27GLY00.0430.04016.176-0.068-0.0680.0000.0000.0000.000
28A28GLU-1-0.721-0.64011.65615.20115.2010.0000.0000.0000.000
29A29VAL00.0110.0167.4790.2090.2090.0000.0000.0000.000
30A30VAL00.0170.0305.941-0.349-0.3490.0000.0000.0000.000
31A31ALA00.0170.0102.4601.8292.5834.027-1.367-3.4130.005
32A32LEU0-0.026-0.0103.883-4.283-3.7390.005-0.133-0.416-0.001
33A33LYS10.8360.9243.382-20.161-19.6670.017-0.093-0.4180.000
34A34LYS10.8250.9215.493-17.935-17.9350.0000.0000.0000.000
35A35ILE0-0.019-0.0257.0230.7470.7470.0000.0000.0000.000
36A36ARG10.8170.89910.213-12.956-12.9560.0000.0000.0000.000
37A37LEU0-0.0170.02012.726-0.384-0.3840.0000.0000.0000.000
38A38ASP-1-0.698-0.62714.47513.02113.0210.0000.0000.0000.000
39A39THR00.0620.11615.546-0.212-0.2120.0000.0000.0000.000
40A40GLU-1-0.661-0.64817.64710.04110.0410.0000.0000.0000.000
41A41THR00.0550.02918.6830.4000.4000.0000.0000.0000.000
42A42GLU-1-0.730-0.64820.7019.9099.9090.0000.0000.0000.000
43A43GLY00.0050.03319.4320.0160.0160.0000.0000.0000.000
44A44VAL00.0140.03915.0750.3320.3320.0000.0000.0000.000
45A45PRO00.0440.04918.363-0.274-0.2740.0000.0000.0000.000
46A46SER0-0.018-0.02519.4000.1320.1320.0000.0000.0000.000
47A47THR00.0310.02719.8250.1630.1630.0000.0000.0000.000
48A48ALA00.0450.03515.1870.1720.1720.0000.0000.0000.000
49A49ILE0-0.0080.00615.0620.3280.3280.0000.0000.0000.000
50A50ARG10.8610.92215.759-8.897-8.8970.0000.0000.0000.000
51A51GLU-1-0.689-0.73713.80211.17311.1730.0000.0000.0000.000
52A52ILE00.0200.02010.4230.3690.3690.0000.0000.0000.000
53A53SER00.0120.03112.0560.0370.0370.0000.0000.0000.000
54A54LEU0-0.0310.05014.436-0.096-0.0960.0000.0000.0000.000
55A55LEU00.0240.0067.2420.0120.0120.0000.0000.0000.000
56A56LYS10.8470.9519.363-11.506-11.5060.0000.0000.0000.000
57A57GLU-1-0.668-0.63711.22910.65510.6550.0000.0000.0000.000
58A58LEU00.0220.0639.935-0.364-0.3640.0000.0000.0000.000
59A59ASN0-0.0370.03811.1760.9410.9410.0000.0000.0000.000
60A60HIS00.0790.05711.568-0.037-0.0370.0000.0000.0000.000
61A61PRO00.0170.02111.1260.6420.6420.0000.0000.0000.000
62A62ASN00.022-0.00110.599-0.058-0.0580.0000.0000.0000.000
63A63ILE0-0.001-0.0027.4470.6730.6730.0000.0000.0000.000
64A64VAL00.0030.0522.257-1.655-1.0931.670-0.429-1.8020.001
65A65LYS10.8340.9495.271-14.112-14.026-0.001-0.004-0.0810.000
66A66LEU00.0000.0185.184-0.0260.058-0.001-0.004-0.0790.000
67A67LEU0-0.024-0.0276.535-0.482-0.4820.0000.0000.0000.000
68A68ASP-1-0.631-0.6779.01411.99211.9920.0000.0000.0000.000
69A69VAL00.0100.0139.5520.5560.5560.0000.0000.0000.000
70A70ILE0-0.022-0.00111.307-0.523-0.5230.0000.0000.0000.000
71A71HIS0-0.007-0.01513.7810.6120.6120.0000.0000.0000.000
72A72THR00.0250.04916.485-0.246-0.2460.0000.0000.0000.000
73A73GLU-1-0.625-0.63917.90812.88512.8850.0000.0000.0000.000
74A74ASN00.0220.02819.0680.3230.3230.0000.0000.0000.000
75A75LYS10.8040.91615.127-12.530-12.5300.0000.0000.0000.000
76A76LEU00.0140.04111.883-0.440-0.4400.0000.0000.0000.000
77A77TYR00.0450.0229.1490.6270.6270.0000.0000.0000.000
78A78LEU0-0.037-0.0046.298-0.781-0.7810.0000.0000.0000.000
79A79VAL00.010-0.0015.9250.9820.9820.0000.0000.0000.000
80A80PHE00.0630.0062.548-3.882-2.1033.627-1.136-4.270-0.011
81A81GLU-1-0.651-0.7014.21919.63120.1180.000-0.210-0.276-0.001
82A82PHE0-0.0010.0121.983-16.933-12.4346.883-4.536-6.846-0.039
83A83LEU00.012-0.0042.025-10.001-12.5659.470-2.964-3.9420.029
84A84HIS00.0460.0271.939-8.848-7.9516.841-3.234-4.503-0.037
85A85GLN00.0820.0782.76615.33219.2752.961-1.911-4.992-0.010
86A86ASP-1-0.631-0.6702.19434.45037.0933.179-1.361-4.4610.014
87A87LEU00.0190.0014.126-1.849-1.3310.023-0.165-0.3760.001
88A88LYS10.8790.9527.000-28.665-28.6650.0000.0000.0000.000
89A89LYS10.7920.9102.216-66.362-64.7001.188-0.859-1.9900.005
90A90PHE00.0150.0076.1380.5690.5690.0000.0000.0000.000
91A91MET0-0.0450.0198.360-2.896-2.8960.0000.0000.0000.000
92A92ASP-1-0.700-0.6788.95227.23327.2330.0000.0000.0000.000
93A93ALA00.0260.0587.930-1.622-1.6220.0000.0000.0000.000
94A94SER00.0370.04410.063-1.548-1.5480.0000.0000.0000.000
95A95ALA00.0580.05113.196-1.970-1.9700.0000.0000.0000.000
96A96LEU0-0.0650.01515.523-1.448-1.4480.0000.0000.0000.000
97A97THR0-0.018-0.01415.854-0.880-0.8800.0000.0000.0000.000
98A98GLY00.0670.07215.898-0.992-0.9920.0000.0000.0000.000
99A99ILE0-0.053-0.00515.1070.4040.4040.0000.0000.0000.000
100A100PRO00.0530.05518.239-0.655-0.6550.0000.0000.0000.000
101A101LEU00.0470.01721.2150.3240.3240.0000.0000.0000.000
102A102PRO00.0250.01122.9380.1630.1630.0000.0000.0000.000
103A103LEU0-0.0290.01515.904-0.018-0.0180.0000.0000.0000.000
104A104ILE00.0200.00618.2330.2770.2770.0000.0000.0000.000
105A105LYS10.7910.90419.248-11.170-11.1700.0000.0000.0000.000
106A106SER00.0350.03218.490-0.223-0.2230.0000.0000.0000.000
107A107TYR0-0.008-0.05212.955-0.106-0.1060.0000.0000.0000.000
108A108LEU0-0.009-0.00215.820-0.008-0.0080.0000.0000.0000.000
109A109PHE00.0090.00318.033-0.403-0.4030.0000.0000.0000.000
110A110GLN00.003-0.00514.0460.3440.3440.0000.0000.0000.000
111A111LEU0-0.009-0.00612.331-0.185-0.1850.0000.0000.0000.000
112A112LEU00.0390.01514.235-0.271-0.2710.0000.0000.0000.000
113A113GLN0-0.0060.04715.833-1.008-1.0080.0000.0000.0000.000
114A114GLY00.0870.06912.821-0.465-0.4650.0000.0000.0000.000
115A115LEU00.0220.01713.752-0.319-0.3190.0000.0000.0000.000
116A116ALA0-0.001-0.01115.375-0.479-0.4790.0000.0000.0000.000
117A117PHE00.0230.02913.968-0.498-0.4980.0000.0000.0000.000
118A118CYS0-0.0430.00213.472-0.318-0.3180.0000.0000.0000.000
119A119HIS00.0080.01916.210-0.683-0.6830.0000.0000.0000.000
120A120SER00.0370.04419.289-0.566-0.5660.0000.0000.0000.000
121A121HIS00.0120.09116.135-0.659-0.6590.0000.0000.0000.000
122A122ARG10.7310.84319.404-8.929-8.9290.0000.0000.0000.000
123A123VAL00.0200.04114.838-0.110-0.1100.0000.0000.0000.000
124A124LEU00.024-0.00116.3110.2330.2330.0000.0000.0000.000
125A125HIS00.0310.0158.826-0.786-0.7860.0000.0000.0000.000
126A126ARG10.8660.91413.757-11.584-11.5840.0000.0000.0000.000
127A127ASP-1-0.695-0.70211.00317.70717.7070.0000.0000.0000.000
128A128LEU00.0200.04111.5411.0681.0680.0000.0000.0000.000
129A129LYS10.8550.94710.725-18.546-18.5460.0000.0000.0000.000
130A130PRO00.0270.0039.7170.9470.9470.0000.0000.0000.000
131A131GLN00.0230.0067.7762.9002.9000.0000.0000.0000.000
132A132ASN0-0.053-0.0075.3040.3110.3110.0000.0000.0000.000
133A133LEU00.0440.0666.343-2.781-2.7810.0000.0000.0000.000
134A134LEU00.0220.0162.208-0.5631.8146.146-1.750-6.7740.013
135A135ILE0-0.0010.0056.150-3.959-3.9590.0000.0000.0000.000
136A136ASN00.1020.0536.2332.2912.2910.0000.0000.0000.000
137A137THR00.0360.0298.578-0.429-0.4290.0000.0000.0000.000
138A138GLU-1-0.707-0.69310.75516.68916.6890.0000.0000.0000.000
139A139GLY00.0330.04412.808-1.383-1.3830.0000.0000.0000.000
140A140ALA0-0.021-0.00812.388-1.440-1.4400.0000.0000.0000.000
141A141ILE00.0110.01510.2191.7551.7550.0000.0000.0000.000
142A142LYS10.7410.8626.602-20.317-20.3170.0000.0000.0000.000
143A143LEU00.0240.0107.5641.5941.5940.0000.0000.0000.000
144A144ALA00.002-0.0143.303-0.596-0.0100.110-0.172-0.5240.001
145A145ASP-1-0.687-0.7274.38118.32918.481-0.001-0.017-0.1340.000
146A146PHE00.0350.0416.035-0.735-0.7350.0000.0000.0000.000
147A147GLY00.0570.0759.099-0.585-0.5850.0000.0000.0000.000
148A148LEU00.0410.0448.013-0.689-0.6890.0000.0000.0000.000
149A149ALA00.0400.02011.905-0.481-0.4810.0000.0000.0000.000
150A150ARG10.7760.90514.567-10.993-10.9930.0000.0000.0000.000
151A151ALA00.0140.00415.701-0.554-0.5540.0000.0000.0000.000
152A152PHE0-0.0340.00612.381-0.001-0.0010.0000.0000.0000.000
153A153GLY00.0580.05315.701-0.072-0.0720.0000.0000.0000.000
154A154VAL0-0.074-0.05015.5720.6850.6850.0000.0000.0000.000
155A155PRO00.0140.03014.835-0.434-0.4340.0000.0000.0000.000
156A156VAL0-0.001-0.00217.0490.5460.5460.0000.0000.0000.000
157A157ARG10.8530.92817.648-12.821-12.8210.0000.0000.0000.000
158A158THR00.0330.03012.981-0.445-0.4450.0000.0000.0000.000
159A159TYR0-0.021-0.00612.646-0.521-0.5210.0000.0000.0000.000
160A160THR00.007-0.02514.629-0.913-0.9130.0000.0000.0000.000
161A161HIS00.0310.05217.369-0.367-0.3670.0000.0000.0000.000
162A162GLU-1-0.648-0.59015.61419.23519.2350.0000.0000.0000.000
163A163VAL0-0.022-0.00517.5520.3650.3650.0000.0000.0000.000
164A164VAL0-0.056-0.03713.8031.0871.0870.0000.0000.0000.000
165A165THR00.0360.07316.747-0.662-0.6620.0000.0000.0000.000
166A166LEU00.004-0.01517.6860.4280.4280.0000.0000.0000.000
167A167TRP0-0.015-0.00515.264-0.278-0.2780.0000.0000.0000.000
168A168TYR0-0.007-0.01414.296-0.633-0.6330.0000.0000.0000.000
169A169ARG10.8400.91818.626-13.186-13.1860.0000.0000.0000.000
170A170ALA0-0.0050.03820.400-0.285-0.2850.0000.0000.0000.000
171A171PRO00.0680.03322.774-0.100-0.1000.0000.0000.0000.000
172A172GLU-1-0.738-0.81924.64310.02310.0230.0000.0000.0000.000
173A173ILE0-0.0030.00520.264-0.202-0.2020.0000.0000.0000.000
174A174LEU0-0.0090.01723.533-0.133-0.1330.0000.0000.0000.000
175A175LEU00.0100.03826.211-0.269-0.2690.0000.0000.0000.000
176A176GLY00.0470.02027.431-0.320-0.3200.0000.0000.0000.000
177A177CYS0-0.0770.01626.534-0.287-0.2870.0000.0000.0000.000
178A178LYS10.8460.94525.284-8.720-8.7200.0000.0000.0000.000
179A179TYR0-0.0150.01625.328-0.045-0.0450.0000.0000.0000.000
180A180TYR0-0.043-0.05620.8760.0700.0700.0000.0000.0000.000
181A181SER00.0490.02824.1260.0210.0210.0000.0000.0000.000
182A182THR00.0680.01820.3320.2870.2870.0000.0000.0000.000
183A183ALA00.0020.01120.7430.5160.5160.0000.0000.0000.000
184A184VAL0-0.044-0.01818.9170.2400.2400.0000.0000.0000.000
185A185ASP-1-0.656-0.76916.37813.83513.8350.0000.0000.0000.000
186A186ILE0-0.057-0.01518.0220.5510.5510.0000.0000.0000.000
187A187TRP00.0530.01220.741-0.014-0.0140.0000.0000.0000.000
188A188SER00.0050.01216.2900.1680.1680.0000.0000.0000.000
189A189LEU00.0070.01816.0530.6270.6270.0000.0000.0000.000
190A190GLY00.0430.00517.9010.2610.2610.0000.0000.0000.000
191A191CYS0-0.068-0.03219.451-0.099-0.0990.0000.0000.0000.000
192A192ILE00.0090.00613.5650.4160.4160.0000.0000.0000.000
193A193PHE0-0.024-0.00817.4870.5010.5010.0000.0000.0000.000
194A194ALA00.0250.01719.8460.0330.0330.0000.0000.0000.000
195A195GLU-1-0.585-0.60515.52619.78219.7820.0000.0000.0000.000
196A196MET0-0.0090.03313.9470.0970.0970.0000.0000.0000.000
197A197VAL0-0.0040.01417.8150.1180.1180.0000.0000.0000.000
198A198THR0-0.0060.02520.502-0.396-0.3960.0000.0000.0000.000
199A199ARG10.7730.87117.315-16.537-16.5370.0000.0000.0000.000
200A200ARG10.8680.95118.051-13.397-13.3970.0000.0000.0000.000
201A201ALA00.0390.04019.220-0.308-0.3080.0000.0000.0000.000
202A202LEU00.0220.00920.418-0.601-0.6010.0000.0000.0000.000
203A203PHE0-0.012-0.00222.978-0.777-0.7770.0000.0000.0000.000
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