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: 822VY

Calculation Name: 4FKG-AB-MD328-md3_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 2675
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge LIG=-1
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -18741226.716183
FMO2-HF: Nuclear repulsion 18442141.668153
FMO2-HF: Total energy -299085.04803
FMO2-MP2: Total energy -299904.616656


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.
-149.994434-135.03761672.954408-26.291788-61.6194380.014059


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.
-261.625-338.321253.337-98.965-77.6750.259
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 : -0.737 / q_NPA : -0.703
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].
1A1MET10.7620.89111.217-13.195-13.1950.0000.0000.0000.000
2A2GLU-1-0.678-0.63116.32312.58512.5850.0000.0000.0000.000
3A3ASN00.0650.10113.761-0.145-0.1450.0000.0000.0000.000
4A4PHE0-0.0130.00210.1880.2180.2180.0000.0000.0000.000
5A5GLN00.0630.09811.5151.5311.5310.0000.0000.0000.000
6A6LYS10.8230.90910.314-20.474-20.4740.0000.0000.0000.000
7A7VAL0-0.0170.0057.964-1.467-1.4670.0000.0000.0000.000
8A8GLU-1-0.639-0.6204.54958.24858.488-0.001-0.006-0.2330.000
9A9LYS10.8840.9647.381-24.126-24.1260.0000.0000.0000.000
10A10ILE0-0.0440.0052.6740.4804.3105.262-2.046-7.0450.023
11A11GLY00.0450.0323.5681.7632.5180.041-0.225-0.571-0.001
12A12GLU-1-0.693-0.6356.18319.69219.6920.0000.0000.0000.000
13A13GLY00.0670.0499.7240.4490.4490.0000.0000.0000.000
14A14THR00.010-0.00911.189-0.434-0.4340.0000.0000.0000.000
15A15TYR00.0250.0319.966-1.451-1.4510.0000.0000.0000.000
16A16GLY00.008-0.0039.415-0.844-0.8440.0000.0000.0000.000
17A17VAL0-0.0240.0158.9271.0811.0810.0000.0000.0000.000
18A18VAL0-0.028-0.0242.992-2.210-1.3540.105-0.156-0.805-0.001
19A19TYR00.029-0.0085.1703.3803.3800.0000.0000.0000.000
20A20LYS10.9030.9613.852-45.393-44.8420.001-0.051-0.5020.000
21A21ALA0-0.013-0.0196.146-1.744-1.7440.0000.0000.0000.000
22A22ARG10.8130.8769.099-23.109-23.1090.0000.0000.0000.000
23A23ASN0-0.001-0.01111.425-1.266-1.2660.0000.0000.0000.000
24A24LYS10.8660.93913.522-12.933-12.9330.0000.0000.0000.000
25A25LEU00.0060.03917.178-0.319-0.3190.0000.0000.0000.000
26A26THR00.0420.05415.215-0.450-0.4500.0000.0000.0000.000
27A27GLY00.0620.05315.446-0.110-0.1100.0000.0000.0000.000
28A28GLU-1-0.707-0.67411.06916.20016.2000.0000.0000.0000.000
29A29VAL00.0190.0226.827-0.003-0.0030.0000.0000.0000.000
30A30VAL00.0010.0155.778-1.532-1.5320.0000.0000.0000.000
31A31ALA00.0010.0162.8471.5613.0622.707-1.112-3.0950.006
32A32LEU0-0.051-0.0324.591-4.765-4.4020.001-0.037-0.3270.000
33A33LYS10.7990.8912.389-24.453-25.3594.965-0.895-3.1650.007
34A34LYS10.8430.9515.564-17.651-17.6510.0000.0000.0000.000
35A35ILE00.0090.0058.7300.6150.6150.0000.0000.0000.000
36A36ARG10.7920.85611.113-19.718-19.7180.0000.0000.0000.000
37A37LEU00.0080.04113.7360.8650.8650.0000.0000.0000.000
38A38ASP-1-0.615-0.62216.57911.89011.8900.0000.0000.0000.000
39A39THR00.0390.08818.638-0.459-0.4590.0000.0000.0000.000
40A40GLU-1-0.612-0.55221.14310.66010.6600.0000.0000.0000.000
41A41THR0-0.008-0.00220.034-0.232-0.2320.0000.0000.0000.000
42A42GLU-1-0.698-0.68015.93915.98715.9870.0000.0000.0000.000
43A43GLY00.0590.06015.9110.6130.6130.0000.0000.0000.000
44A44VAL0-0.0190.01114.523-0.144-0.1440.0000.0000.0000.000
45A45PRO00.0430.02617.608-0.061-0.0610.0000.0000.0000.000
46A46SER00.0490.03918.2100.2020.2020.0000.0000.0000.000
47A47THR0-0.031-0.02519.0250.1320.1320.0000.0000.0000.000
48A48ALA00.0300.04114.4550.0040.0040.0000.0000.0000.000
49A49ILE00.002-0.00313.5230.4840.4840.0000.0000.0000.000
50A50ARG10.8600.93715.712-9.881-9.8810.0000.0000.0000.000
51A51GLU-1-0.698-0.68515.37410.44810.4480.0000.0000.0000.000
52A52ILE00.0580.05312.6960.1860.1860.0000.0000.0000.000
53A53SER0-0.011-0.01313.9820.1000.1000.0000.0000.0000.000
54A54LEU00.0010.01015.682-0.193-0.1930.0000.0000.0000.000
55A55LEU0-0.0340.0268.5610.0740.0740.0000.0000.0000.000
56A56LYS10.8720.93411.183-11.176-11.1760.0000.0000.0000.000
57A57GLU-1-0.759-0.68612.7029.5619.5610.0000.0000.0000.000
58A58LEU00.0110.01510.614-0.311-0.3110.0000.0000.0000.000
59A59ASN00.0880.09411.5001.0211.0210.0000.0000.0000.000
60A60HIS00.0450.04711.563-0.011-0.0110.0000.0000.0000.000
61A61PRO00.0190.02911.1940.7130.7130.0000.0000.0000.000
62A62ASN00.0130.05611.0600.0210.0210.0000.0000.0000.000
63A63ILE00.0050.0138.1810.7710.7710.0000.0000.0000.000
64A64VAL0-0.0010.0112.294-1.544-0.6411.258-0.449-1.7120.000
65A65LYS10.8550.9265.428-14.969-14.9690.0000.0000.0000.000
66A66LEU00.0110.0315.742-0.036-0.0360.0000.0000.0000.000
67A67LEU0-0.0020.0397.032-0.443-0.4430.0000.0000.0000.000
68A68ASP-1-0.653-0.6948.81112.40812.4080.0000.0000.0000.000
69A69VAL00.0270.0058.9010.5160.5160.0000.0000.0000.000
70A70ILE0-0.0200.02811.221-0.620-0.6200.0000.0000.0000.000
71A71HIS00.0730.06813.1110.2280.2280.0000.0000.0000.000
72A72THR00.0240.04015.685-0.224-0.2240.0000.0000.0000.000
73A73GLU-1-0.571-0.55718.5909.8039.8030.0000.0000.0000.000
74A74ASN0-0.0400.01219.3700.1210.1210.0000.0000.0000.000
75A75LYS10.8650.95415.669-12.446-12.4460.0000.0000.0000.000
76A76LEU0-0.018-0.01811.130-0.510-0.5100.0000.0000.0000.000
77A77TYR0-0.031-0.0429.3700.5170.5170.0000.0000.0000.000
78A78LEU00.001-0.0026.043-0.832-0.8320.0000.0000.0000.000
79A79VAL0-0.018-0.0225.4451.3021.3020.0000.0000.0000.000
80A80PHE00.006-0.0052.580-5.644-2.8282.907-1.427-4.296-0.017
81A81GLU-1-0.599-0.6393.80519.61220.5260.001-0.484-0.430-0.002
82A82PHE00.0110.0091.861-19.737-17.36313.528-6.620-9.283-0.048
83A83LEU00.003-0.0131.857-8.778-16.82317.811-4.824-4.9430.034
84A84HIS00.0620.0411.953-11.192-9.7516.567-3.157-4.851-0.045
85A85GLN00.0270.0582.75912.35415.9204.680-2.931-5.3150.005
86A86ASP-1-0.675-0.7472.36439.49141.3454.0650.166-6.085-0.007
87A87LEU0-0.009-0.0423.658-0.306-0.0040.0200.031-0.3530.001
88A88LYS10.7880.9086.724-23.097-23.0970.0000.0000.0000.000
89A89LYS10.8970.9372.107-73.996-75.3975.282-0.797-3.0830.018
90A90PHE00.0540.0456.427-1.931-1.9310.0000.0000.0000.000
91A91MET00.0030.0038.791-2.705-2.7050.0000.0000.0000.000
92A92ASP-1-0.693-0.6899.55224.25224.2520.0000.0000.0000.000
93A93ALA0-0.0010.0118.876-2.056-2.0560.0000.0000.0000.000
94A94SER00.0070.01910.748-2.172-2.1720.0000.0000.0000.000
95A95ALA00.0450.03813.943-1.699-1.6990.0000.0000.0000.000
96A96LEU0-0.0070.04615.946-1.450-1.4500.0000.0000.0000.000
97A97THR00.0160.05717.811-0.828-0.8280.0000.0000.0000.000
98A98GLY00.0480.06618.461-0.997-0.9970.0000.0000.0000.000
99A99ILE00.0120.01516.4250.8980.8980.0000.0000.0000.000
100A100PRO00.0180.05419.353-0.689-0.6890.0000.0000.0000.000
101A101LEU00.0500.01322.0220.3320.3320.0000.0000.0000.000
102A102PRO00.0180.01223.4610.1850.1850.0000.0000.0000.000
103A103LEU00.0020.04517.4820.0880.0880.0000.0000.0000.000
104A104ILE00.009-0.00818.9280.5330.5330.0000.0000.0000.000
105A105LYS10.8100.93420.221-10.821-10.8210.0000.0000.0000.000
106A106SER0-0.003-0.03919.055-0.161-0.1610.0000.0000.0000.000
107A107TYR0-0.019-0.03215.0200.4040.4040.0000.0000.0000.000
108A108LEU0-0.006-0.00316.0580.2500.2500.0000.0000.0000.000
109A109PHE00.0140.01517.757-0.113-0.1130.0000.0000.0000.000
110A110GLN00.004-0.01014.3990.2600.2600.0000.0000.0000.000
111A111LEU0-0.026-0.01011.7880.0450.0450.0000.0000.0000.000
112A112LEU0-0.029-0.01514.465-0.246-0.2460.0000.0000.0000.000
113A113GLN00.0260.04916.505-0.815-0.8150.0000.0000.0000.000
114A114GLY00.0220.03012.844-0.377-0.3770.0000.0000.0000.000
115A115LEU00.002-0.00113.643-0.430-0.4300.0000.0000.0000.000
116A116ALA00.0300.02114.916-0.458-0.4580.0000.0000.0000.000
117A117PHE00.0240.01714.676-0.524-0.5240.0000.0000.0000.000
118A118CYS0-0.047-0.01812.014-0.338-0.3380.0000.0000.0000.000
119A119HIS00.0570.05115.579-0.715-0.7150.0000.0000.0000.000
120A120SER00.0080.03618.773-0.546-0.5460.0000.0000.0000.000
121A121HIS00.0010.07016.768-0.623-0.6230.0000.0000.0000.000
122A122ARG10.8030.88118.881-8.595-8.5950.0000.0000.0000.000
123A123VAL0-0.0040.02313.308-0.028-0.0280.0000.0000.0000.000
124A124LEU0-0.004-0.00315.7640.0970.0970.0000.0000.0000.000
125A125HIS0-0.021-0.0298.356-0.642-0.6420.0000.0000.0000.000
126A126ARG10.8570.93612.743-10.901-10.9010.0000.0000.0000.000
127A127ASP-1-0.659-0.65012.23715.28315.2830.0000.0000.0000.000
128A128LEU0-0.0190.01811.1930.8430.8430.0000.0000.0000.000
129A129LYS10.9240.9779.985-20.486-20.4860.0000.0000.0000.000
130A130PRO00.0810.04210.1850.6360.6360.0000.0000.0000.000
131A131GLN00.0240.0537.5350.2010.2010.0000.0000.0000.000
132A132ASN0-0.046-0.0065.6201.5441.5440.0000.0000.0000.000
133A133LEU0-0.0060.0095.994-0.963-0.9630.0000.0000.0000.000
134A134LEU00.0330.0702.391-0.2112.3593.718-1.180-5.1070.011
135A135ILE0-0.028-0.0125.337-3.774-3.7740.0000.0000.0000.000
136A136ASN00.1090.0595.9802.3672.3670.0000.0000.0000.000
137A137THR00.0630.0338.3460.0880.0880.0000.0000.0000.000
138A138GLU-1-0.760-0.66511.25618.48118.4810.0000.0000.0000.000
139A139GLY00.0650.04212.296-1.342-1.3420.0000.0000.0000.000
140A140ALA0-0.078-0.02111.304-1.120-1.1200.0000.0000.0000.000
141A141ILE00.010-0.0029.8381.8751.8750.0000.0000.0000.000
142A142LYS10.7880.8796.631-20.425-20.4250.0000.0000.0000.000
143A143LEU00.0000.0066.9951.8431.8430.0000.0000.0000.000
144A144ALA00.0360.0133.386-1.461-1.1620.036-0.076-0.2590.000
145A145ASP-1-0.683-0.7554.39922.07222.2470.000-0.015-0.1600.000
146A146PHE00.0310.0276.334-0.458-0.4580.0000.0000.0000.000
147A147GLY00.0660.0558.682-0.712-0.7120.0000.0000.0000.000
148A148LEU0-0.0300.0076.217-0.477-0.4770.0000.0000.0000.000
149A149ALA00.0250.05610.198-0.175-0.1750.0000.0000.0000.000
150A150ARG10.8020.84513.301-11.328-11.3280.0000.0000.0000.000
151A151ALA00.0160.03811.858-0.403-0.4030.0000.0000.0000.000
152A152PHE00.0180.01413.958-0.467-0.4670.0000.0000.0000.000
153A153GLY00.0140.04816.169-0.659-0.6590.0000.0000.0000.000
154A154VAL00.0430.07616.0950.6360.6360.0000.0000.0000.000
155A155PRO0-0.0040.03615.3750.0250.0250.0000.0000.0000.000
156A156VAL0-0.0050.02717.037-0.545-0.5450.0000.0000.0000.000
157A157ARG10.8060.89718.257-12.688-12.6880.0000.0000.0000.000
158A158THR00.0670.05115.8890.2510.2510.0000.0000.0000.000
159A159TYR00.0000.00912.517-0.549-0.5490.0000.0000.0000.000
160A160THR0-0.0100.02115.654-0.253-0.2530.0000.0000.0000.000
161A161HIS00.0270.05917.987-1.197-1.1970.0000.0000.0000.000
162A162GLU-1-0.648-0.58719.20814.74014.7400.0000.0000.0000.000
163A163VAL00.0570.03320.9010.1430.1430.0000.0000.0000.000
164A164VAL00.0200.04017.3390.7400.7400.0000.0000.0000.000
165A165THR0-0.004-0.00217.204-0.461-0.4610.0000.0000.0000.000
166A166LEU00.0010.01818.2240.2920.2920.0000.0000.0000.000
167A167TRP00.0120.01616.383-0.302-0.3020.0000.0000.0000.000
168A168TYR0-0.110-0.07514.478-0.221-0.2210.0000.0000.0000.000
169A169ARG10.8100.91218.429-12.337-12.3370.0000.0000.0000.000
170A170ALA00.0440.01920.484-0.316-0.3160.0000.0000.0000.000
171A171PRO00.0180.01622.864-0.075-0.0750.0000.0000.0000.000
172A172GLU-1-0.707-0.82324.4549.6599.6590.0000.0000.0000.000
173A173ILE00.0070.01120.449-0.218-0.2180.0000.0000.0000.000
174A174LEU0-0.0090.02024.200-0.089-0.0890.0000.0000.0000.000
175A175LEU0-0.0370.00226.636-0.259-0.2590.0000.0000.0000.000
176A176GLY00.0280.00728.050-0.324-0.3240.0000.0000.0000.000
177A177CYS0-0.098-0.02226.475-0.027-0.0270.0000.0000.0000.000
178A178LYS10.9060.99024.326-8.037-8.0370.0000.0000.0000.000
179A179TYR0-0.0430.00724.1410.2310.2310.0000.0000.0000.000
180A180TYR00.005-0.00319.406-0.164-0.1640.0000.0000.0000.000
181A181SER0-0.026-0.00323.4920.0580.0580.0000.0000.0000.000
182A182THR00.0600.00419.7980.0820.0820.0000.0000.0000.000
183A183ALA0-0.015-0.00219.9980.4400.4400.0000.0000.0000.000
184A184VAL00.0320.03518.3660.1720.1720.0000.0000.0000.000
185A185ASP-1-0.723-0.78015.74013.16813.1680.0000.0000.0000.000
186A186ILE0-0.038-0.01217.3430.5600.5600.0000.0000.0000.000
187A187TRP00.0590.02519.947-0.010-0.0100.0000.0000.0000.000
188A188SER00.0450.02016.3960.1210.1210.0000.0000.0000.000
189A189LEU0-0.031-0.00415.1340.6380.6380.0000.0000.0000.000
190A190GLY00.0530.03117.4860.3810.3810.0000.0000.0000.000
191A191CYS0-0.0010.00718.996-0.167-0.1670.0000.0000.0000.000
192A192ILE0-0.036-0.02213.8330.2830.2830.0000.0000.0000.000
193A193PHE0-0.042-0.02017.8760.3300.3300.0000.0000.0000.000
194A194ALA00.0680.03620.133-0.124-0.1240.0000.0000.0000.000
195A195GLU-1-0.664-0.63415.11119.03919.0390.0000.0000.0000.000
196A196MET0-0.022-0.01715.2700.1630.1630.0000.0000.0000.000
197A197VAL00.0180.02218.548-0.015-0.0150.0000.0000.0000.000
198A198THR0-0.0130.02421.709-0.161-0.1610.0000.0000.0000.000
199A199ARG10.8050.91018.182-14.977-14.9770.0000.0000.0000.000
200A200ARG10.8370.94019.264-11.410-11.4100.0000.0000.0000.000
201A201ALA00.0760.06120.3810.1720.1720.0000.0000.0000.000
202A202LEU00.0450.06221.277-0.535-0.5350.0000.0000.0000.000
203A203PHE00.0150.00623.094-0.670-0.6700.0000.0000.0000.000
204A204PRO00.0500.04622.6670.3790.3790.0000.0000.0000.000
205A205GLY00.0720.04923.298-0.633-0.6330.0000.0000.0000.000
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