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: 822MY

Calculation Name: 4FKG-AB-MD328-md4_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 2657
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge LIG=-1
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -18726544.85903
FMO2-HF: Nuclear repulsion 18428827.406393
FMO2-HF: Total energy -297717.452637
FMO2-MP2: Total energy -298533.799501


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.
-190.348059-178.26047173.425481-26.414300-59.098768-0.038579


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.
-291.469-375.974270.178-106.219-79.460.308
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 : -0.692 / 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].
1A1MET10.7910.90511.233-12.643-12.6430.0000.0000.0000.000
2A2GLU-1-0.562-0.59415.29211.99111.9910.0000.0000.0000.000
3A3ASN00.0490.04813.2710.2510.2510.0000.0000.0000.000
4A4PHE00.0550.0319.3790.1090.1090.0000.0000.0000.000
5A5GLN0-0.0270.0439.9912.0652.0650.0000.0000.0000.000
6A6LYS10.8670.9469.966-18.662-18.6620.0000.0000.0000.000
7A7VAL00.0290.06010.202-1.477-1.4770.0000.0000.0000.000
8A8GLU-1-0.645-0.6125.60549.32049.3200.0000.0000.0000.000
9A9LYS10.7840.9077.460-29.685-29.6850.0000.0000.0000.000
10A10ILE0-0.0230.0032.672-0.0083.7274.477-1.838-6.3730.015
11A11GLY00.0550.0362.6942.0523.7860.618-0.789-1.563-0.010
12A12GLU-1-0.763-0.7975.26922.35422.411-0.001-0.005-0.0520.000
13A13GLY00.0470.0478.6091.4891.4890.0000.0000.0000.000
14A14THR0-0.0260.01210.102-0.519-0.5190.0000.0000.0000.000
15A15TYR0-0.024-0.0099.049-0.752-0.7520.0000.0000.0000.000
16A16GLY00.0200.00410.477-0.928-0.9280.0000.0000.0000.000
17A17VAL0-0.0140.0098.6071.2211.2210.0000.0000.0000.000
18A18VAL0-0.004-0.0152.585-2.261-1.3560.626-0.236-1.2940.000
19A19TYR0-0.007-0.0104.9232.9622.9620.0000.0000.0000.000
20A20LYS10.9170.9535.008-40.347-40.3470.0000.0000.0000.000
21A21ALA0-0.017-0.0237.046-2.210-2.2100.0000.0000.0000.000
22A22ARG10.8720.9328.661-19.425-19.4250.0000.0000.0000.000
23A23ASN0-0.0070.00011.012-1.264-1.2640.0000.0000.0000.000
24A24LYS10.8750.94812.468-13.703-13.7030.0000.0000.0000.000
25A25LEU0-0.0230.03515.813-0.516-0.5160.0000.0000.0000.000
26A26THR0-0.0070.00914.126-0.345-0.3450.0000.0000.0000.000
27A27GLY00.1040.06715.2490.0400.0400.0000.0000.0000.000
28A28GLU-1-0.699-0.6359.51216.81716.8170.0000.0000.0000.000
29A29VAL0-0.018-0.0086.9710.1790.1790.0000.0000.0000.000
30A30VAL0-0.051-0.0435.556-0.982-0.9820.0000.0000.0000.000
31A31ALA00.0300.0222.7841.4833.2111.439-0.807-2.3610.005
32A32LEU0-0.048-0.0184.357-3.758-3.3830.001-0.050-0.3270.000
33A33LYS10.8650.9272.682-22.438-20.6601.147-0.575-2.3500.002
34A34LYS10.8240.9234.673-16.834-16.7820.000-0.012-0.0390.000
35A35ILE0-0.0030.0007.1600.5730.5730.0000.0000.0000.000
36A36ARG10.8430.91210.520-12.025-12.0250.0000.0000.0000.000
37A37LEU00.0120.06312.023-0.475-0.4750.0000.0000.0000.000
38A38ASP-1-0.697-0.65714.78411.98511.9850.0000.0000.0000.000
39A39THR00.0440.08116.893-0.239-0.2390.0000.0000.0000.000
40A40GLU-1-0.693-0.65318.70810.39510.3950.0000.0000.0000.000
41A41THR00.0310.02721.3800.2520.2520.0000.0000.0000.000
42A42GLU-1-0.664-0.60122.9078.3328.3320.0000.0000.0000.000
43A43GLY00.0740.04320.303-0.064-0.0640.0000.0000.0000.000
44A44VAL00.0060.03016.2430.3600.3600.0000.0000.0000.000
45A45PRO00.0580.09219.396-0.294-0.2940.0000.0000.0000.000
46A46SER00.030-0.01320.2920.1580.1580.0000.0000.0000.000
47A47THR00.0210.02020.4000.1480.1480.0000.0000.0000.000
48A48ALA00.0170.00916.4740.2870.2870.0000.0000.0000.000
49A49ILE0-0.020-0.01415.7780.3430.3430.0000.0000.0000.000
50A50ARG10.8300.89516.551-9.178-9.1780.0000.0000.0000.000
51A51GLU-1-0.653-0.70713.38211.27611.2760.0000.0000.0000.000
52A52ILE00.0140.02111.4500.3530.3530.0000.0000.0000.000
53A53SER0-0.0260.01412.1700.1530.1530.0000.0000.0000.000
54A54LEU0-0.005-0.00214.8520.0170.0170.0000.0000.0000.000
55A55LEU00.0410.0197.9290.0550.0550.0000.0000.0000.000
56A56LYS10.8490.97011.161-10.677-10.6770.0000.0000.0000.000
57A57GLU-1-0.609-0.59512.5819.7869.7860.0000.0000.0000.000
58A58LEU0-0.0060.02911.300-0.230-0.2300.0000.0000.0000.000
59A59ASN00.0680.05711.8311.0961.0960.0000.0000.0000.000
60A60HIS00.0300.06012.127-0.018-0.0180.0000.0000.0000.000
61A61PRO00.0690.03411.5670.6140.6140.0000.0000.0000.000
62A62ASN0-0.002-0.00211.3510.2930.2930.0000.0000.0000.000
63A63ILE00.0150.0118.5790.4750.4750.0000.0000.0000.000
64A64VAL00.0280.0452.728-1.425-0.4420.215-0.234-0.9640.000
65A65LYS10.8870.9835.782-14.230-14.2300.0000.0000.0000.000
66A66LEU00.0110.0155.580-0.178-0.1780.0000.0000.0000.000
67A67LEU00.0290.0267.242-0.371-0.3710.0000.0000.0000.000
68A68ASP-1-0.628-0.6308.71912.01712.0170.0000.0000.0000.000
69A69VAL00.0310.0288.9530.5600.5600.0000.0000.0000.000
70A70ILE0-0.0160.00211.192-0.509-0.5090.0000.0000.0000.000
71A71HIS00.0260.01612.5310.7420.7420.0000.0000.0000.000
72A72THR00.0660.06015.300-0.084-0.0840.0000.0000.0000.000
73A73GLU-1-0.646-0.66517.78211.12611.1260.0000.0000.0000.000
74A74ASN0-0.0170.00819.4890.1640.1640.0000.0000.0000.000
75A75LYS10.8390.93814.737-11.404-11.4040.0000.0000.0000.000
76A76LEU00.0270.04010.552-0.491-0.4910.0000.0000.0000.000
77A77TYR0-0.032-0.0458.2130.4680.4680.0000.0000.0000.000
78A78LEU00.0150.0335.768-0.834-0.8340.0000.0000.0000.000
79A79VAL00.0350.0235.2041.0241.0240.0000.0000.0000.000
80A80PHE00.006-0.0112.352-3.494-1.7122.399-0.979-3.203-0.004
81A81GLU-1-0.651-0.7173.96818.42819.3840.000-0.493-0.463-0.002
82A82PHE00.0030.0071.727-18.551-19.75617.693-7.183-9.304-0.045
83A83LEU00.0320.0231.889-10.824-16.05014.194-4.402-4.5660.033
84A84HIS00.0840.0622.063-10.869-8.9234.690-2.480-4.156-0.032
85A85GLN00.0830.0932.5349.24912.3397.077-4.012-6.1550.008
86A86ASP-1-0.766-0.7962.19933.05632.7393.9752.230-5.8880.018
87A87LEU00.0110.0054.002-0.1500.3360.029-0.087-0.4280.001
88A88LYS10.8580.9287.154-24.588-24.5880.0000.0000.0000.000
89A89LYS10.8000.8871.801-106.372-109.74910.706-3.269-4.0620.042
90A90PHE00.0520.0355.577-1.065-1.0650.0000.0000.0000.000
91A91MET0-0.0440.0047.670-3.381-3.3810.0000.0000.0000.000
92A92ASP-1-0.702-0.6968.46927.39827.3980.0000.0000.0000.000
93A93ALA00.0530.0477.295-2.425-2.4250.0000.0000.0000.000
94A94SER00.0430.0369.453-1.217-1.2170.0000.0000.0000.000
95A95ALA0-0.0050.01912.649-2.054-2.0540.0000.0000.0000.000
96A96LEU00.0140.00515.056-1.760-1.7600.0000.0000.0000.000
97A97THR0-0.014-0.00113.714-1.080-1.0800.0000.0000.0000.000
98A98GLY00.0240.02315.980-1.155-1.1550.0000.0000.0000.000
99A99ILE00.0130.01613.8571.4171.4170.0000.0000.0000.000
100A100PRO0-0.0060.02116.754-0.930-0.9300.0000.0000.0000.000
101A101LEU00.0070.00219.7480.4790.4790.0000.0000.0000.000
102A102PRO00.0030.00521.8250.1780.1780.0000.0000.0000.000
103A103LEU00.0120.00313.933-0.014-0.0140.0000.0000.0000.000
104A104ILE0-0.0100.00617.8270.2790.2790.0000.0000.0000.000
105A105LYS10.8030.89519.153-11.726-11.7260.0000.0000.0000.000
106A106SER00.0330.00617.599-0.516-0.5160.0000.0000.0000.000
107A107TYR0-0.009-0.02611.978-0.077-0.0770.0000.0000.0000.000
108A108LEU00.0110.00916.370-0.083-0.0830.0000.0000.0000.000
109A109PHE0-0.030-0.00618.926-0.293-0.2930.0000.0000.0000.000
110A110GLN00.0210.00415.394-0.104-0.1040.0000.0000.0000.000
111A111LEU0-0.0230.00313.229-0.240-0.2400.0000.0000.0000.000
112A112LEU00.019-0.00415.354-0.421-0.4210.0000.0000.0000.000
113A113GLN00.0410.05017.666-0.069-0.0690.0000.0000.0000.000
114A114GLY00.003-0.01014.062-0.403-0.4030.0000.0000.0000.000
115A115LEU0-0.014-0.01515.010-0.369-0.3690.0000.0000.0000.000
116A116ALA00.0150.01116.155-0.494-0.4940.0000.0000.0000.000
117A117PHE00.0410.05115.401-0.528-0.5280.0000.0000.0000.000
118A118CYS0-0.0200.00312.714-0.243-0.2430.0000.0000.0000.000
119A119HIS00.0390.03316.158-0.558-0.5580.0000.0000.0000.000
120A120SER00.0340.02219.665-0.448-0.4480.0000.0000.0000.000
121A121HIS00.0010.05317.161-0.389-0.3890.0000.0000.0000.000
122A122ARG10.7490.85019.546-8.838-8.8380.0000.0000.0000.000
123A123VAL0-0.0050.02214.996-0.153-0.1530.0000.0000.0000.000
124A124LEU0-0.032-0.01316.2510.1070.1070.0000.0000.0000.000
125A125HIS00.0180.0619.787-0.768-0.7680.0000.0000.0000.000
126A126ARG10.8940.92114.064-11.264-11.2640.0000.0000.0000.000
127A127ASP-1-0.674-0.69112.12615.79615.7960.0000.0000.0000.000
128A128LEU0-0.0340.02211.5240.9550.9550.0000.0000.0000.000
129A129LYS10.8420.91511.176-17.743-17.7430.0000.0000.0000.000
130A130PRO00.0810.03110.3870.7270.7270.0000.0000.0000.000
131A131GLN00.0090.0108.0772.4932.4930.0000.0000.0000.000
132A132ASN00.0100.0255.902-0.245-0.2450.0000.0000.0000.000
133A133LEU00.0350.0556.963-2.084-2.0840.0000.0000.0000.000
134A134LEU00.0220.0412.3641.1773.5294.139-1.162-5.3300.007
135A135ILE0-0.005-0.0075.883-3.940-3.9400.0000.0000.0000.000
136A136ASN0-0.021-0.0166.0794.5144.5140.0000.0000.0000.000
137A137THR00.0850.0417.802-2.319-2.3190.0000.0000.0000.000
138A138GLU-1-0.689-0.64210.32216.97216.9720.0000.0000.0000.000
139A139GLY00.0310.05012.615-1.532-1.5320.0000.0000.0000.000
140A140ALA0-0.0240.01111.600-1.623-1.6230.0000.0000.0000.000
141A141ILE0-0.0140.00310.4052.2072.2070.0000.0000.0000.000
142A142LYS10.7260.8557.293-20.485-20.4850.0000.0000.0000.000
143A143LEU0-0.010-0.0048.3471.5181.5180.0000.0000.0000.000
144A144ALA0-0.006-0.0023.724-0.201-0.0620.002-0.027-0.1150.000
145A145ASP-1-0.702-0.7364.86719.11719.229-0.001-0.005-0.1060.000
146A146PHE00.0060.0196.728-0.616-0.6160.0000.0000.0000.000
147A147GLY00.0930.0319.943-0.570-0.5700.0000.0000.0000.000
148A148LEU0-0.0340.0017.556-0.574-0.5740.0000.0000.0000.000
149A149ALA00.0190.01911.941-0.302-0.3020.0000.0000.0000.000
150A150ARG10.7510.84414.569-10.738-10.7380.0000.0000.0000.000
151A151ALA00.0480.07815.209-0.400-0.4000.0000.0000.0000.000
152A152PHE0-0.021-0.00212.830-0.283-0.2830.0000.0000.0000.000
153A153GLY00.0910.07815.8780.2300.2300.0000.0000.0000.000
154A154VAL0-0.035-0.01115.2080.6010.6010.0000.0000.0000.000
155A155PRO00.0040.03914.898-0.248-0.2480.0000.0000.0000.000
156A156VAL0-0.0040.00116.6410.6000.6000.0000.0000.0000.000
157A157ARG10.7840.87717.480-12.846-12.8460.0000.0000.0000.000
158A158THR00.0370.00713.033-0.518-0.5180.0000.0000.0000.000
159A159TYR0-0.026-0.03411.978-0.487-0.4870.0000.0000.0000.000
160A160THR0-0.005-0.01215.292-0.937-0.9370.0000.0000.0000.000
161A161HIS00.1040.11217.753-0.180-0.1800.0000.0000.0000.000
162A162GLU-1-0.627-0.60614.13519.71619.7160.0000.0000.0000.000
163A163VAL00.0120.01617.1840.1880.1880.0000.0000.0000.000
164A164VAL0-0.0050.01613.5181.3541.3540.0000.0000.0000.000
165A165THR00.0140.03516.324-0.602-0.6020.0000.0000.0000.000
166A166LEU0-0.014-0.00717.5660.4150.4150.0000.0000.0000.000
167A167TRP0-0.0160.01216.166-0.084-0.0840.0000.0000.0000.000
168A168TYR00.0320.02414.385-0.267-0.2670.0000.0000.0000.000
169A169ARG10.7950.89817.363-13.471-13.4710.0000.0000.0000.000
170A170ALA00.0230.03120.364-0.214-0.2140.0000.0000.0000.000
171A171PRO00.0420.01722.914-0.130-0.1300.0000.0000.0000.000
172A172GLU-1-0.697-0.77524.6769.9619.9610.0000.0000.0000.000
173A173ILE0-0.039-0.01120.238-0.269-0.2690.0000.0000.0000.000
174A174LEU00.0350.04323.9480.1470.1470.0000.0000.0000.000
175A175LEU0-0.0050.03626.426-0.208-0.2080.0000.0000.0000.000
176A176GLY00.0340.02028.090-0.289-0.2890.0000.0000.0000.000
177A177CYS0-0.0640.00026.853-0.161-0.1610.0000.0000.0000.000
178A178LYS10.8950.95126.126-8.542-8.5420.0000.0000.0000.000
179A179TYR00.0260.04927.049-0.017-0.0170.0000.0000.0000.000
180A180TYR0-0.0090.00921.2200.0190.0190.0000.0000.0000.000
181A181SER00.0420.03222.975-0.137-0.1370.0000.0000.0000.000
182A182THR00.0350.02220.1900.1990.1990.0000.0000.0000.000
183A183ALA00.0240.01220.4990.4190.4190.0000.0000.0000.000
184A184VAL00.0110.02018.3130.2070.2070.0000.0000.0000.000
185A185ASP-1-0.715-0.76815.74413.54013.5400.0000.0000.0000.000
186A186ILE00.0210.02617.7140.6720.6720.0000.0000.0000.000
187A187TRP00.0480.02020.434-0.113-0.1130.0000.0000.0000.000
188A188SER00.005-0.00616.5470.1430.1430.0000.0000.0000.000
189A189LEU0-0.0090.00116.5850.5870.5870.0000.0000.0000.000
190A190GLY00.0490.03218.2860.3010.3010.0000.0000.0000.000
191A191CYS0-0.056-0.01619.725-0.118-0.1180.0000.0000.0000.000
192A192ILE00.0340.01314.1050.5490.5490.0000.0000.0000.000
193A193PHE0-0.046-0.01617.7910.4840.4840.0000.0000.0000.000
194A194ALA00.022-0.00520.6350.1320.1320.0000.0000.0000.000
195A195GLU-1-0.666-0.66815.62018.92018.9200.0000.0000.0000.000
196A196MET0-0.0030.03515.9440.8950.8950.0000.0000.0000.000
197A197VAL00.0530.04818.2590.1850.1850.0000.0000.0000.000
198A198THR0-0.0320.01920.999-0.290-0.2900.0000.0000.0000.000
199A199ARG10.8670.96716.611-17.587-17.5870.0000.0000.0000.000
200A200ARG10.8620.91417.897-12.197-12.1970.0000.0000.0000.000
201A201ALA00.0160.04419.160-0.509-0.5090.0000.0000.0000.000
202A202LEU00.0070.01820.344-0.563-0.5630.0000.0000.0000.000
203A203PHE00.0400.03823.113-0.709-0.7090.0000.0000.0000.000
204A204PRO00.0540.05222.7300.2430.2430.0000.0000.0000.000
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