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: 7GGQK

Calculation Name: 4FKG-AB-MD328-md2_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 2707
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge LIG=-1
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -19076809.514257
FMO2-HF: Nuclear repulsion 18775291.630648
FMO2-HF: Total energy -301517.883608
FMO2-MP2: Total energy -302343.985058


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.
-201.662778-188.41543575.664644-28.788458-60.123530-0.026586


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.
-319.991-391.277256.871-109.007-76.580.311
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 : -0.689 / q_NPA : -0.667
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].
1A1MET10.8070.93714.085-12.587-12.5870.0000.0000.0000.000
2A2GLU-1-0.658-0.54616.73310.72610.7260.0000.0000.0000.000
3A3ASN00.0570.04713.829-0.175-0.1750.0000.0000.0000.000
4A4PHE00.0640.02410.9690.3700.3700.0000.0000.0000.000
5A5GLN00.0460.06212.6671.0731.0730.0000.0000.0000.000
6A6LYS10.8100.90810.282-17.752-17.7520.0000.0000.0000.000
7A7VAL0-0.0090.0339.314-1.067-1.0670.0000.0000.0000.000
8A8GLU-1-0.681-0.6465.99549.42649.4260.0000.0000.0000.000
9A9LYS10.8110.9117.525-31.443-31.4430.0000.0000.0000.000
10A10ILE0-0.0340.0102.764-2.1582.5164.249-1.995-6.9280.019
11A11GLY00.0760.0312.7793.0394.9581.215-1.091-2.043-0.011
12A12GLU-1-0.722-0.7254.54323.42323.5370.000-0.011-0.1030.000
13A13GLY00.0480.0557.8661.4351.4350.0000.0000.0000.000
14A14THR00.0030.0238.994-0.690-0.6900.0000.0000.0000.000
15A15TYR00.005-0.0028.321-1.548-1.5480.0000.0000.0000.000
16A16GLY00.0720.06010.248-1.044-1.0440.0000.0000.0000.000
17A17VAL0-0.061-0.0148.6311.4961.4960.0000.0000.0000.000
18A18VAL00.0130.0372.510-3.933-3.0891.327-0.358-1.8130.002
19A19TYR00.023-0.0054.6453.4013.535-0.001-0.006-0.1270.000
20A20LYS10.8010.9194.782-42.407-42.099-0.001-0.009-0.2980.000
21A21ALA0-0.018-0.0237.389-1.674-1.6740.0000.0000.0000.000
22A22ARG10.8470.9039.331-19.098-19.0980.0000.0000.0000.000
23A23ASN00.0270.04610.961-1.367-1.3670.0000.0000.0000.000
24A24LYS10.8630.92812.591-12.518-12.5180.0000.0000.0000.000
25A25LEU0-0.0220.04516.212-0.293-0.2930.0000.0000.0000.000
26A26THR00.0460.06212.722-0.280-0.2800.0000.0000.0000.000
27A27GLY00.0920.10115.376-0.128-0.1280.0000.0000.0000.000
28A28GLU-1-0.702-0.66511.13617.01617.0160.0000.0000.0000.000
29A29VAL0-0.0250.0076.981-0.271-0.2710.0000.0000.0000.000
30A30VAL00.028-0.0015.863-0.721-0.7210.0000.0000.0000.000
31A31ALA0-0.014-0.0042.6731.0242.7121.861-0.919-2.6310.006
32A32LEU0-0.040-0.0174.465-3.998-3.6410.000-0.036-0.3210.000
33A33LYS10.8090.8972.421-23.539-24.1245.144-0.890-3.6690.009
34A34LYS10.8420.9175.452-18.042-18.0420.0000.0000.0000.000
35A35ILE00.0000.0186.8750.6000.6000.0000.0000.0000.000
36A36ARG10.8000.87910.508-14.070-14.0700.0000.0000.0000.000
37A37LEU00.0080.06413.0170.4370.4370.0000.0000.0000.000
38A38ASP-1-0.647-0.64415.35011.88211.8820.0000.0000.0000.000
39A39THR00.0050.02916.423-0.388-0.3880.0000.0000.0000.000
40A40GLU-1-0.671-0.63218.86110.40310.4030.0000.0000.0000.000
41A41THR00.0450.05619.5050.5740.5740.0000.0000.0000.000
42A42GLU-1-0.608-0.56419.92810.12910.1290.0000.0000.0000.000
43A43GLY00.0420.04617.9070.0160.0160.0000.0000.0000.000
44A44VAL0-0.0260.01514.5680.1510.1510.0000.0000.0000.000
45A45PRO00.0280.04117.751-0.404-0.4040.0000.0000.0000.000
46A46SER00.0380.04819.5850.1310.1310.0000.0000.0000.000
47A47THR00.000-0.00221.144-0.087-0.0870.0000.0000.0000.000
48A48ALA00.0560.04916.478-0.001-0.0010.0000.0000.0000.000
49A49ILE00.0080.01414.2270.2970.2970.0000.0000.0000.000
50A50ARG10.8160.91115.818-8.779-8.7790.0000.0000.0000.000
51A51GLU-1-0.623-0.62913.96210.71010.7100.0000.0000.0000.000
52A52ILE00.0010.00910.1970.3100.3100.0000.0000.0000.000
53A53SER00.0250.00912.9680.2450.2450.0000.0000.0000.000
54A54LEU00.0350.06515.410-0.173-0.1730.0000.0000.0000.000
55A55LEU00.006-0.0057.6620.0660.0660.0000.0000.0000.000
56A56LYS10.8490.94111.193-10.202-10.2020.0000.0000.0000.000
57A57GLU-1-0.589-0.58512.9849.8019.8010.0000.0000.0000.000
58A58LEU0-0.0360.02511.118-0.088-0.0880.0000.0000.0000.000
59A59ASN00.0330.04711.5051.1621.1620.0000.0000.0000.000
60A60HIS00.0730.05111.838-0.020-0.0200.0000.0000.0000.000
61A61PRO0-0.036-0.00811.5480.6800.6800.0000.0000.0000.000
62A62ASN00.0280.04911.050-0.006-0.0060.0000.0000.0000.000
63A63ILE00.0020.0108.0220.7440.7440.0000.0000.0000.000
64A64VAL00.0020.0302.641-1.853-0.5750.480-0.344-1.4150.000
65A65LYS10.8400.9575.614-14.723-14.7230.0000.0000.0000.000
66A66LEU00.0060.0025.394-0.243-0.2430.0000.0000.0000.000
67A67LEU0-0.0090.0187.082-0.172-0.1720.0000.0000.0000.000
68A68ASP-1-0.634-0.6668.78311.84211.8420.0000.0000.0000.000
69A69VAL0-0.023-0.0029.1240.4360.4360.0000.0000.0000.000
70A70ILE0-0.060-0.00510.626-0.476-0.4760.0000.0000.0000.000
71A71HIS00.0780.04013.0510.5960.5960.0000.0000.0000.000
72A72THR00.0180.05515.728-0.453-0.4530.0000.0000.0000.000
73A73GLU-1-0.724-0.66218.22610.35810.3580.0000.0000.0000.000
74A74ASN0-0.0230.00518.2260.2390.2390.0000.0000.0000.000
75A75LYS10.8370.94515.838-11.593-11.5930.0000.0000.0000.000
76A76LEU00.0240.05310.9420.3550.3550.0000.0000.0000.000
77A77TYR00.0350.0309.0780.5000.5000.0000.0000.0000.000
78A78LEU0-0.033-0.0245.645-0.858-0.8580.0000.0000.0000.000
79A79VAL00.0090.0025.5891.1721.1720.0000.0000.0000.000
80A80PHE00.0600.0292.323-4.474-2.7193.948-1.448-4.254-0.015
81A81GLU-1-0.671-0.7183.95118.29119.3190.000-0.542-0.487-0.002
82A82PHE0-0.0160.0071.800-19.007-18.76712.593-6.112-6.721-0.049
83A83LEU0-0.0090.0011.950-8.085-13.86013.903-3.153-4.9750.031
84A84HIS00.0250.0292.251-9.072-5.6032.477-2.033-3.913-0.034
85A85GLN00.0410.0322.8577.32011.8622.979-2.292-5.2290.002
86A86ASP-1-0.721-0.7972.44330.18932.9952.614-0.880-4.5400.015
87A87LEU0-0.009-0.0083.878-0.916-0.5110.023-0.109-0.3190.001
88A88LYS10.7930.8827.128-29.245-29.2450.0000.0000.0000.000
89A89LYS10.8830.9221.643-109.276-117.51917.907-5.323-4.3410.047
90A90PHE00.0590.0376.259-2.204-2.2040.0000.0000.0000.000
91A91MET00.005-0.0028.434-2.316-2.3160.0000.0000.0000.000
92A92ASP-1-0.728-0.6578.98827.72527.7250.0000.0000.0000.000
93A93ALA00.0590.0358.992-1.734-1.7340.0000.0000.0000.000
94A94SER0-0.075-0.04111.071-1.905-1.9050.0000.0000.0000.000
95A95ALA00.0330.03714.393-1.696-1.6960.0000.0000.0000.000
96A96LEU00.0390.06716.168-1.556-1.5560.0000.0000.0000.000
97A97THR0-0.0270.00917.075-0.934-0.9340.0000.0000.0000.000
98A98GLY00.0440.04717.836-0.832-0.8320.0000.0000.0000.000
99A99ILE0-0.0270.01114.8021.0811.0810.0000.0000.0000.000
100A100PRO00.1160.08217.952-0.827-0.8270.0000.0000.0000.000
101A101LEU00.0080.00420.8780.2290.2290.0000.0000.0000.000
102A102PRO00.0010.00822.4830.0030.0030.0000.0000.0000.000
103A103LEU00.004-0.00115.0680.0150.0150.0000.0000.0000.000
104A104ILE0-0.0410.00718.1090.3770.3770.0000.0000.0000.000
105A105LYS10.8360.92819.824-11.246-11.2460.0000.0000.0000.000
106A106SER00.0320.01617.987-0.439-0.4390.0000.0000.0000.000
107A107TYR00.008-0.02412.1660.2190.2190.0000.0000.0000.000
108A108LEU00.0040.00516.493-0.042-0.0420.0000.0000.0000.000
109A109PHE0-0.027-0.02018.809-0.373-0.3730.0000.0000.0000.000
110A110GLN00.0520.04214.6720.1390.1390.0000.0000.0000.000
111A111LEU0-0.005-0.01011.878-0.245-0.2450.0000.0000.0000.000
112A112LEU0-0.017-0.00115.041-0.333-0.3330.0000.0000.0000.000
113A113GLN00.0060.02217.476-0.003-0.0030.0000.0000.0000.000
114A114GLY00.0490.02713.675-0.324-0.3240.0000.0000.0000.000
115A115LEU0-0.0040.01213.948-0.349-0.3490.0000.0000.0000.000
116A116ALA00.0170.01716.008-0.406-0.4060.0000.0000.0000.000
117A117PHE0-0.0070.02214.189-0.381-0.3810.0000.0000.0000.000
118A118CYS00.0270.04414.001-0.211-0.2110.0000.0000.0000.000
119A119HIS0-0.014-0.00516.717-0.685-0.6850.0000.0000.0000.000
120A120SER00.0160.01419.903-0.413-0.4130.0000.0000.0000.000
121A121HIS00.0280.06817.631-0.534-0.5340.0000.0000.0000.000
122A122ARG10.8010.93220.542-8.350-8.3500.0000.0000.0000.000
123A123VAL00.0410.07015.826-0.033-0.0330.0000.0000.0000.000
124A124LEU00.009-0.00316.4850.1570.1570.0000.0000.0000.000
125A125HIS00.0000.0058.506-0.661-0.6610.0000.0000.0000.000
126A126ARG10.8300.92213.700-11.615-11.6150.0000.0000.0000.000
127A127ASP-1-0.742-0.75611.97216.60316.6030.0000.0000.0000.000
128A128LEU0-0.0010.03911.3810.9320.9320.0000.0000.0000.000
129A129LYS10.8270.92610.420-19.252-19.2520.0000.0000.0000.000
130A130PRO00.0880.0469.9640.9210.9210.0000.0000.0000.000
131A131GLN0-0.006-0.0036.9151.2411.2410.0000.0000.0000.000
132A132ASN0-0.077-0.0045.4561.2931.2930.0000.0000.0000.000
133A133LEU00.0370.0276.495-2.271-2.2710.0000.0000.0000.000
134A134LEU0-0.0220.0112.4941.4583.2534.856-1.116-5.5350.006
135A135ILE00.0090.0055.528-3.749-3.7490.0000.0000.0000.000
136A136ASN00.0260.0195.7993.1343.1340.0000.0000.0000.000
137A137THR00.0610.0128.173-0.240-0.2400.0000.0000.0000.000
138A138GLU-1-0.633-0.60110.56117.46417.4640.0000.0000.0000.000
139A139GLY00.0310.05412.449-1.510-1.5100.0000.0000.0000.000
140A140ALA0-0.0050.00410.941-1.192-1.1920.0000.0000.0000.000
141A141ILE0-0.002-0.0069.7391.9941.9940.0000.0000.0000.000
142A142LYS10.7710.8856.750-19.600-19.6000.0000.0000.0000.000
143A143LEU00.0410.0167.0821.9421.9420.0000.0000.0000.000
144A144ALA0-0.0150.0012.958-1.010-0.6480.091-0.113-0.3400.000
145A145ASP-1-0.740-0.7894.27020.89421.027-0.001-0.010-0.1230.000
146A146PHE00.0650.0496.268-0.335-0.3350.0000.0000.0000.000
147A147GLY00.0270.0159.288-0.439-0.4390.0000.0000.0000.000
148A148LEU00.0170.0417.786-0.649-0.6490.0000.0000.0000.000
149A149ALA00.0330.02511.809-0.398-0.3980.0000.0000.0000.000
150A150ARG10.8550.92714.591-10.260-10.2600.0000.0000.0000.000
151A151ALA00.0020.04015.304-0.523-0.5230.0000.0000.0000.000
152A152PHE00.0370.01712.903-0.103-0.1030.0000.0000.0000.000
153A153GLY00.0640.05615.3740.2070.2070.0000.0000.0000.000
154A154VAL00.011-0.01314.7480.7830.7830.0000.0000.0000.000
155A155PRO0-0.0370.01414.742-0.577-0.5770.0000.0000.0000.000
156A156VAL00.0480.05517.750-0.050-0.0500.0000.0000.0000.000
157A157ARG10.7920.89819.493-12.706-12.7060.0000.0000.0000.000
158A158THR00.0240.02914.1620.3530.3530.0000.0000.0000.000
159A159TYR00.0420.02512.304-1.348-1.3480.0000.0000.0000.000
160A160THR00.0390.03713.351-0.327-0.3270.0000.0000.0000.000
161A161HIS00.0050.04216.038-0.241-0.2410.0000.0000.0000.000
162A162GLU-1-0.598-0.55616.51417.05617.0560.0000.0000.0000.000
163A163VAL0-0.0130.01418.1050.4950.4950.0000.0000.0000.000
164A164VAL00.0210.01716.0590.7640.7640.0000.0000.0000.000
165A165THR0-0.0180.04715.591-0.341-0.3410.0000.0000.0000.000
166A166LEU00.0120.02517.2240.1060.1060.0000.0000.0000.000
167A167TRP0-0.0180.02316.878-0.252-0.2520.0000.0000.0000.000
168A168TYR00.1000.07014.0010.0600.0600.0000.0000.0000.000
169A169ARG10.8480.91916.986-13.698-13.6980.0000.0000.0000.000
170A170ALA00.0390.05019.692-0.202-0.2020.0000.0000.0000.000
171A171PRO00.0680.02422.507-0.121-0.1210.0000.0000.0000.000
172A172GLU-1-0.700-0.76724.24110.02010.0200.0000.0000.0000.000
173A173ILE00.0040.00319.624-0.255-0.2550.0000.0000.0000.000
174A174LEU0-0.0340.02322.7880.0490.0490.0000.0000.0000.000
175A175LEU00.004-0.01325.481-0.190-0.1900.0000.0000.0000.000
176A176GLY00.0720.04226.624-0.284-0.2840.0000.0000.0000.000
177A177CYS0-0.011-0.00327.170-0.353-0.3530.0000.0000.0000.000
178A178LYS10.8330.94326.129-8.567-8.5670.0000.0000.0000.000
179A179TYR00.0160.03626.3800.1100.1100.0000.0000.0000.000
180A180TYR0-0.003-0.00320.3020.0280.0280.0000.0000.0000.000
181A181SER00.0510.02623.3790.0150.0150.0000.0000.0000.000
182A182THR00.0610.00220.0810.1740.1740.0000.0000.0000.000
183A183ALA0-0.058-0.01220.6260.3940.3940.0000.0000.0000.000
184A184VAL0-0.0270.01118.4260.1760.1760.0000.0000.0000.000
185A185ASP-1-0.706-0.81916.14013.20413.2040.0000.0000.0000.000
186A186ILE00.0090.00717.7880.5870.5870.0000.0000.0000.000
187A187TRP00.0730.04220.431-0.024-0.0240.0000.0000.0000.000
188A188SER00.0140.00415.9260.1580.1580.0000.0000.0000.000
189A189LEU0-0.014-0.00215.8300.7690.7690.0000.0000.0000.000
190A190GLY00.044-0.00117.7860.2660.2660.0000.0000.0000.000
191A191CYS0-0.054-0.01418.674-0.119-0.1190.0000.0000.0000.000
192A192ILE0-0.0050.01613.4410.3360.3360.0000.0000.0000.000
193A193PHE0-0.008-0.00317.1640.2110.2110.0000.0000.0000.000
194A194ALA00.0430.01519.743-0.042-0.0420.0000.0000.0000.000
195A195GLU-1-0.686-0.68015.84118.60018.6000.0000.0000.0000.000
196A196MET0-0.046-0.01814.098-0.245-0.2450.0000.0000.0000.000
197A197VAL00.0060.04018.645-0.018-0.0180.0000.0000.0000.000
198A198THR00.007-0.02721.416-0.547-0.5470.0000.0000.0000.000
199A199ARG10.8790.96518.902-15.269-15.2690.0000.0000.0000.000
200A200ARG10.8420.93818.715-13.657-13.6570.0000.0000.0000.000
201A201ALA00.0170.05719.489-0.431-0.4310.0000.0000.0000.000
202A202LEU00.0410.04921.002-0.483-0.4830.0000.0000.0000.000
203A203PHE00.004-0.00623.149-0.585-0.5850.0000.0000.0000.000
204A204PRO00.0580.06820.768-0.135-0.1350.0000.0000.0000.000
205A205GLY00.0510.00322.498-0.399-0.3990.0000.0000.0000.000
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