FMODB

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

Last updated: 2025-07-23

All entries: 44592

Number of unique PDB entries: 7794

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FMODB ID: 22N7R

Calculation Name: 4FKS-AB-MD340-md4_42ns

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: n-[(4-{[(z)-(7-oxo-6,7-dihydro-8h-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide

ligand 3-letter code: 46K

PDB ID: 4FKS

Chain ID: AB

ChEMBL ID: CHEMBL301

UniProt ID: P24941

Base Structure: MD

Registration Date: 2022-09-07

Reference: K. Takaba et al., Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy, J Comput Chem. 2022;43:1362-1371.

DOI: 10.1002/jcc.26940

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 2666
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -18738717.014887
FMO2-HF: Nuclear repulsion 18439239.533248
FMO2-HF: Total energy -299477.481639
FMO2-MP2: Total energy -300296.513677


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.
-122.463258-84.42489964.005017-29.959750-72.083626-0.032925


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.
-169.843-131.334108.055-53.577-92.994-0.003
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 : 0 / q_Mulliken : -0.003 / q_NPA : 0.012
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].
1A1MET10.7820.88413.5900.2770.2770.0000.0000.0000.000
2A2GLU-1-0.594-0.57717.459-0.232-0.2320.0000.0000.0000.000
3A3ASN00.0500.07114.2170.0480.0480.0000.0000.0000.000
4A4PHE0-0.009-0.00111.056-0.073-0.0730.0000.0000.0000.000
5A5GLN00.0310.05313.3260.1140.1140.0000.0000.0000.000
6A6LYS10.8630.93011.3230.1650.1650.0000.0000.0000.000
7A7VAL0-0.0160.0038.8340.1040.1040.0000.0000.0000.000
8A8GLU-1-0.633-0.6054.843-3.339-3.178-0.001-0.005-0.1540.000
9A9LYS10.8100.9385.663-2.183-2.1830.0000.0000.0000.000
10A10ILE00.0530.0542.582-5.716-0.1072.848-1.877-6.5800.015
11A11GLY00.0500.0503.402-6.432-4.0750.729-0.888-2.198-0.002
12A12GLU-1-0.685-0.7064.7391.8752.112-0.0010.019-0.2550.000
13A13GLY00.0460.0625.031-1.561-1.5610.0000.0000.0000.000
14A14THR0-0.027-0.0175.7870.4910.4910.0000.0000.0000.000
15A15TYR00.0390.0267.8070.1010.1010.0000.0000.0000.000
16A16GLY00.0260.0167.7910.1280.1280.0000.0000.0000.000
17A17VAL0-0.059-0.0276.526-0.381-0.3810.0000.0000.0000.000
18A18VAL00.0070.0132.784-2.656-0.5483.352-1.076-4.3840.003
19A19TYR0-0.060-0.0566.148-0.450-0.4500.0000.0000.0000.000
20A20LYS10.9000.9685.3733.4913.4910.0000.0000.0000.000
21A21ALA0-0.019-0.0286.9120.1680.1680.0000.0000.0000.000
22A22ARG10.8320.9219.0300.7690.7690.0000.0000.0000.000
23A23ASN0-0.003-0.01211.4780.1100.1100.0000.0000.0000.000
24A24LYS10.7900.92313.0140.3430.3430.0000.0000.0000.000
25A25LEU00.0300.05216.5160.0310.0310.0000.0000.0000.000
26A26THR00.0340.07014.0810.0320.0320.0000.0000.0000.000
27A27GLY00.0540.05315.7150.0180.0180.0000.0000.0000.000
28A28GLU-1-0.705-0.68911.134-0.705-0.7050.0000.0000.0000.000
29A29VAL0-0.052-0.0046.345-0.058-0.0580.0000.0000.0000.000
30A30VAL0-0.030-0.0186.018-0.010-0.0100.0000.0000.0000.000
31A31ALA0-0.0030.0052.689-1.4070.4371.342-0.987-2.1980.007
32A32LEU0-0.019-0.0184.509-0.808-0.5400.000-0.024-0.2430.000
33A33LYS10.8390.9082.258-16.935-14.7103.064-1.807-3.4820.029
34A34LYS10.8560.9456.999-0.339-0.3390.0000.0000.0000.000
35A35ILE00.023-0.0058.4600.2150.2150.0000.0000.0000.000
36A36ARG10.8710.92110.774-0.170-0.1700.0000.0000.0000.000
37A37LEU00.0060.03613.9530.0090.0090.0000.0000.0000.000
38A38ASP-1-0.731-0.73717.4140.0500.0500.0000.0000.0000.000
39A39THR00.0170.03719.921-0.012-0.0120.0000.0000.0000.000
40A40GLU-1-0.558-0.56423.3300.0060.0060.0000.0000.0000.000
41A41THR0-0.0030.02620.568-0.004-0.0040.0000.0000.0000.000
42A42GLU-1-0.725-0.65220.540-0.003-0.0030.0000.0000.0000.000
43A43GLY00.0460.03216.633-0.006-0.0060.0000.0000.0000.000
44A44VAL00.0170.03515.2450.0340.0340.0000.0000.0000.000
45A45PRO00.0350.04416.376-0.021-0.0210.0000.0000.0000.000
46A46SER00.027-0.01117.9840.0050.0050.0000.0000.0000.000
47A47THR00.0580.06118.351-0.004-0.0040.0000.0000.0000.000
48A48ALA00.0620.04713.7950.0080.0080.0000.0000.0000.000
49A49ILE0-0.036-0.00313.3440.0480.0480.0000.0000.0000.000
50A50ARG10.8450.91214.265-0.037-0.0370.0000.0000.0000.000
51A51GLU-1-0.701-0.72811.1270.0820.0820.0000.0000.0000.000
52A52ILE0-0.0400.0119.7560.0870.0870.0000.0000.0000.000
53A53SER00.0580.04910.643-0.091-0.0910.0000.0000.0000.000
54A54LEU0-0.0280.01111.514-0.042-0.0420.0000.0000.0000.000
55A55LEU0-0.039-0.0336.082-0.036-0.0360.0000.0000.0000.000
56A56LYS10.9091.01310.1610.1170.1170.0000.0000.0000.000
57A57GLU-1-0.696-0.62713.084-0.127-0.1270.0000.0000.0000.000
58A58LEU00.021-0.00110.246-0.005-0.0050.0000.0000.0000.000
59A59ASN0-0.0140.01910.724-0.054-0.0540.0000.0000.0000.000
60A60HIS00.0770.03910.9160.0540.0540.0000.0000.0000.000
61A61PRO00.0410.05210.963-0.125-0.1250.0000.0000.0000.000
62A62ASN0-0.0220.00711.920-0.044-0.0440.0000.0000.0000.000
63A63ILE0-0.036-0.0157.2410.0550.0550.0000.0000.0000.000
64A64VAL0-0.0030.0492.924-2.471-0.5211.567-0.691-2.8260.009
65A65LYS10.8210.9155.1351.0591.240-0.001-0.007-0.1740.000
66A66LEU0-0.0070.0085.108-1.283-1.246-0.001-0.005-0.0310.000
67A67LEU00.0030.0236.5590.2870.2870.0000.0000.0000.000
68A68ASP-1-0.706-0.7128.496-0.221-0.2210.0000.0000.0000.000
69A69VAL00.0240.0119.315-0.060-0.0600.0000.0000.0000.000
70A70ILE0-0.0160.06111.7580.0250.0250.0000.0000.0000.000
71A71HIS00.0570.01214.2240.0460.0460.0000.0000.0000.000
72A72THR00.0390.01917.0290.0100.0100.0000.0000.0000.000
73A73GLU-1-0.688-0.60919.009-0.106-0.1060.0000.0000.0000.000
74A74ASN0-0.037-0.01320.5110.0120.0120.0000.0000.0000.000
75A75LYS10.8140.94016.6150.0850.0850.0000.0000.0000.000
76A76LEU00.0190.01911.929-0.035-0.0350.0000.0000.0000.000
77A77TYR0-0.058-0.02210.4190.0440.0440.0000.0000.0000.000
78A78LEU00.0140.0226.585-0.093-0.0930.0000.0000.0000.000
79A79VAL0-0.0170.0026.3820.1270.1270.0000.0000.0000.000
80A80PHE00.0310.0052.190-2.447-0.8512.730-1.244-3.081-0.005
81A81GLU-1-0.674-0.7344.011-2.016-0.8380.001-0.504-0.675-0.002
82A82PHE0-0.060-0.0241.831-19.395-17.77511.938-6.640-6.918-0.037
83A83LEU00.0220.0211.851-6.936-11.38610.101-1.998-3.6520.032
84A84HIS00.0300.0202.330-11.120-7.9133.203-2.081-4.331-0.019
85A85GLN00.026-0.0042.677-0.2154.4784.877-2.831-6.739-0.011
86A86ASP-1-0.703-0.7512.130-18.943-15.9725.327-2.058-6.239-0.009
87A87LEU00.0340.0113.7792.0652.4540.023-0.024-0.3890.001
88A88LYS10.8120.9086.0780.0810.0810.0000.0000.0000.000
89A89LYS10.9380.9782.381-13.828-12.9784.767-1.535-4.0820.016
90A90PHE00.0310.0265.480-0.678-0.578-0.001-0.001-0.0980.000
91A91MET0-0.048-0.0288.020-0.352-0.3520.0000.0000.0000.000
92A92ASP-1-0.690-0.6648.5911.0961.0960.0000.0000.0000.000
93A93ALA00.0220.0349.141-0.156-0.1560.0000.0000.0000.000
94A94SER00.0320.03510.996-0.176-0.1760.0000.0000.0000.000
95A95ALA0-0.0120.00313.683-0.121-0.1210.0000.0000.0000.000
96A96LEU0-0.027-0.00715.431-0.067-0.0670.0000.0000.0000.000
97A97THR00.0420.08116.528-0.017-0.0170.0000.0000.0000.000
98A98GLY00.0240.06117.436-0.048-0.0480.0000.0000.0000.000
99A99ILE00.0050.02814.1000.0540.0540.0000.0000.0000.000
100A100PRO00.0410.06617.087-0.045-0.0450.0000.0000.0000.000
101A101LEU00.0720.02019.556-0.016-0.0160.0000.0000.0000.000
102A102PRO00.0050.00121.669-0.019-0.0190.0000.0000.0000.000
103A103LEU00.0380.04714.763-0.028-0.0280.0000.0000.0000.000
104A104ILE0-0.0070.00717.194-0.038-0.0380.0000.0000.0000.000
105A105LYS10.8200.91218.223-0.044-0.0440.0000.0000.0000.000
106A106SER00.0100.01119.017-0.046-0.0460.0000.0000.0000.000
107A107TYR0-0.027-0.02811.715-0.068-0.0680.0000.0000.0000.000
108A108LEU0-0.012-0.02016.008-0.063-0.0630.0000.0000.0000.000
109A109PHE0-0.030-0.00217.979-0.025-0.0250.0000.0000.0000.000
110A110GLN00.0730.04915.388-0.074-0.0740.0000.0000.0000.000
111A111LEU0-0.0160.00711.667-0.041-0.0410.0000.0000.0000.000
112A112LEU00.018-0.01215.2080.0000.0000.0000.0000.0000.000
113A113GLN00.0410.04717.230-0.021-0.0210.0000.0000.0000.000
114A114GLY00.0350.04613.801-0.001-0.0010.0000.0000.0000.000
115A115LEU0-0.0130.00713.4830.0260.0260.0000.0000.0000.000
116A116ALA00.0530.02215.6410.0210.0210.0000.0000.0000.000
117A117PHE00.0180.04214.2510.0180.0180.0000.0000.0000.000
118A118CYS0-0.042-0.02912.5930.0250.0250.0000.0000.0000.000
119A119HIS00.001-0.00215.0200.0090.0090.0000.0000.0000.000
120A120SER00.0590.06718.3270.0120.0120.0000.0000.0000.000
121A121HIS0-0.0200.06115.1310.0290.0290.0000.0000.0000.000
122A122ARG10.7900.88318.1220.0750.0750.0000.0000.0000.000
123A123VAL00.0070.04314.1630.0110.0110.0000.0000.0000.000
124A124LEU00.0400.02014.744-0.019-0.0190.0000.0000.0000.000
125A125HIS0-0.0360.0026.1440.0390.0390.0000.0000.0000.000
126A126ARG10.8620.92011.1020.0310.0310.0000.0000.0000.000
127A127ASP-1-0.678-0.7238.020-0.767-0.7670.0000.0000.0000.000
128A128LEU0-0.0110.0208.869-0.275-0.2750.0000.0000.0000.000
129A129LYS10.7670.8888.1411.2911.2910.0000.0000.0000.000
130A130PRO00.0270.0078.488-0.441-0.4410.0000.0000.0000.000
131A131GLN00.0400.0156.169-0.192-0.1920.0000.0000.0000.000
132A132ASN0-0.0560.0104.043-3.082-2.6080.011-0.097-0.3890.000
133A133LEU0-0.003-0.0044.9361.3131.474-0.001-0.008-0.1510.000
134A134LEU00.0240.0132.467-4.421-2.2226.069-1.278-6.990-0.001
135A135ILE0-0.008-0.0045.8090.7040.7040.0000.0000.0000.000
136A136ASN00.0410.0447.507-0.095-0.0950.0000.0000.0000.000
137A137THR00.0280.02910.0190.0610.0610.0000.0000.0000.000
138A138GLU-1-0.670-0.67012.046-0.262-0.2620.0000.0000.0000.000
139A139GLY00.0570.08914.089-0.026-0.0260.0000.0000.0000.000
140A140ALA0-0.076-0.01512.562-0.039-0.0390.0000.0000.0000.000
141A141ILE00.0080.0009.8740.0170.0170.0000.0000.0000.000
142A142LYS10.8340.9537.3031.0631.0630.0000.0000.0000.000
143A143LEU00.0380.0228.577-0.235-0.2350.0000.0000.0000.000
144A144ALA00.0290.0072.982-1.6330.1530.799-0.578-2.0070.005
145A145ASP-1-0.692-0.7502.570-4.195-0.3891.208-1.740-3.274-0.001
146A146PHE00.0380.0453.891-1.983-1.6510.0550.008-0.3960.002
147A147GLY00.0890.0627.0790.2120.2120.0000.0000.0000.000
148A148LEU00.0320.0348.340-0.225-0.2250.0000.0000.0000.000
149A149ALA00.0560.03510.230-0.117-0.1170.0000.0000.0000.000
150A150ARG10.8110.90011.913-0.103-0.1030.0000.0000.0000.000
151A151ALA0-0.0350.01014.117-0.038-0.0380.0000.0000.0000.000
152A152PHE00.0100.03312.155-0.016-0.0160.0000.0000.0000.000
153A153GLY00.0690.04915.097-0.017-0.0170.0000.0000.0000.000
154A154VAL0-0.058-0.01412.2030.0050.0050.0000.0000.0000.000
155A155PRO00.0200.01713.381-0.010-0.0100.0000.0000.0000.000
156A156VAL00.0100.02013.272-0.065-0.0650.0000.0000.0000.000
157A157ARG10.8350.91113.532-0.081-0.0810.0000.0000.0000.000
158A158THR0-0.014-0.0449.090-0.023-0.0230.0000.0000.0000.000
159A159TYR00.0250.0189.7210.1360.1360.0000.0000.0000.000
160A160THR00.0000.03111.3380.0180.0180.0000.0000.0000.000
161A161HIS00.0130.04913.5600.0610.0610.0000.0000.0000.000
162A162GLU-1-0.629-0.60510.8220.8490.8490.0000.0000.0000.000
163A163VAL0-0.031-0.01413.406-0.121-0.1210.0000.0000.0000.000
164A164VAL00.0010.0109.853-0.040-0.0400.0000.0000.0000.000
165A165THR0-0.007-0.00211.9130.0050.0050.0000.0000.0000.000
166A166LEU0-0.051-0.01813.041-0.092-0.0920.0000.0000.0000.000
167A167TRP00.0470.02315.277-0.019-0.0190.0000.0000.0000.000
168A168TYR0-0.0020.01613.4270.0430.0430.0000.0000.0000.000
169A169ARG10.8320.89413.7620.1640.1640.0000.0000.0000.000
170A170ALA00.0500.04416.7140.0260.0260.0000.0000.0000.000
171A171PRO00.0400.00419.6370.0070.0070.0000.0000.0000.000
172A172GLU-1-0.719-0.81821.027-0.056-0.0560.0000.0000.0000.000
173A173ILE0-0.007-0.01216.7040.0090.0090.0000.0000.0000.000
174A174LEU0-0.0030.07319.5730.0030.0030.0000.0000.0000.000
175A175LEU00.0380.03422.0910.0110.0110.0000.0000.0000.000
176A176GLY00.0470.06823.6000.0060.0060.0000.0000.0000.000
177A177CYS0-0.0440.01324.2370.0050.0050.0000.0000.0000.000
178A178LYS10.9300.97023.7890.0040.0040.0000.0000.0000.000
179A179TYR0-0.040-0.01124.9030.0010.0010.0000.0000.0000.000
180A180TYR00.0730.08418.455-0.003-0.0030.0000.0000.0000.000
181A181SER00.0420.03121.3760.0040.0040.0000.0000.0000.000
182A182THR00.0590.01718.023-0.008-0.0080.0000.0000.0000.000
183A183ALA00.0200.02018.547-0.013-0.0130.0000.0000.0000.000
184A184VAL0-0.009-0.00115.525-0.005-0.0050.0000.0000.0000.000
185A185ASP-1-0.706-0.80513.626-0.135-0.1350.0000.0000.0000.000
186A186ILE0-0.0380.00615.590-0.031-0.0310.0000.0000.0000.000
187A187TRP00.017-0.00718.5040.0090.0090.0000.0000.0000.000
188A188SER0-0.020-0.02313.7900.0030.0030.0000.0000.0000.000
189A189LEU0-0.0040.00414.672-0.023-0.0230.0000.0000.0000.000
190A190GLY00.0580.02316.3520.0190.0190.0000.0000.0000.000
191A191CYS0-0.027-0.00517.6940.0320.0320.0000.0000.0000.000
192A192ILE0-0.031-0.02112.6780.0290.0290.0000.0000.0000.000
193A193PHE00.0050.01016.4060.0500.0500.0000.0000.0000.000
194A194ALA00.0760.02618.8730.0380.0380.0000.0000.0000.000
195A195GLU-1-0.649-0.62314.1040.1370.1370.0000.0000.0000.000
196A196MET0-0.0230.01113.5220.0620.0620.0000.0000.0000.000
197A197VAL00.0500.04117.1660.0290.0290.0000.0000.0000.000
198A198THR0-0.0220.01520.3340.0150.0150.0000.0000.0000.000
199A199ARG10.7790.90117.443-0.274-0.2740.0000.0000.0000.000
200A200ARG10.8030.91418.184-0.102-0.1020.0000.0000.0000.000
201A201ALA00.0520.03818.594-0.029-0.0290.0000.0000.0000.000
202A202LEU0-0.0390.00319.7010.0130.0130.0000.0000.0000.000
203A203PHE00.0410.00521.3700.0160.0160.0000.0000.0000.000
204A204PRO00.0380.04220.604-0.025-0.0250.0000.0000.0000.000
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