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: LJZ99

Calculation Name: 4FKR-AB-MD335-md5_50ns

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: (8z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7h-[1,3]thiazolo[5,4-e]indol-7-one

ligand 3-letter code: 45K

PDB ID: 4FKR

Chain ID: AB

ChEMBL ID: CHEMBL301

UniProt ID: P24941

Base Structure: MD

Registration Date: 2022-09-01

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., 43, 1362-1371, 2022.

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 2635
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -18595477.49416
FMO2-HF: Nuclear repulsion 18298486.908071
FMO2-HF: Total energy -296990.586089
FMO2-MP2: Total energy -297803.381049


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.
-117.057569-86.96058565.477129-25.318992-70.255121-0.002213


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.
-150.356-146.304141.514-55.858-89.7130.063
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 : 0.065 / q_NPA : ******
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].
1A1MET10.68012.6940.2420.2420.0000.0000.0000.000
2A2GLU-1-0.62317.246-0.289-0.2890.0000.0000.0000.000
3A3ASN00.06014.283-0.002-0.0020.0000.0000.0000.000
4A4PHE00.06410.569-0.048-0.0480.0000.0000.0000.000
5A5GLN00.03512.5870.0030.0030.0000.0000.0000.000
6A6LYS10.82110.8840.4750.4750.0000.0000.0000.000
7A7VAL00.0058.4350.0590.0590.0000.0000.0000.000
8A8GLU-1-0.6964.982-6.304-6.111-0.001-0.004-0.1880.000
9A9LYS10.8687.1741.9941.9940.0000.0000.0000.000
10A10ILE0-0.0242.360-5.904-2.3697.224-1.999-8.7600.015
11A11GLY00.0263.187-8.580-6.2451.121-1.285-2.171-0.001
12A12GLU-1-0.7044.1540.7590.800-0.0040.394-0.4310.000
13A13GLY00.0644.425-1.477-1.413-0.001-0.026-0.0370.000
14A14THR00.0056.3260.1150.1150.0000.0000.0000.000
15A15TYR0-0.0438.822-0.038-0.0380.0000.0000.0000.000
16A16GLY00.0137.5710.1240.1240.0000.0000.0000.000
17A17VAL0-0.0196.727-0.447-0.4470.0000.0000.0000.000
18A18VAL00.0532.864-3.580-0.6182.211-0.932-4.2410.007
19A19TYR0-0.0106.140-1.494-1.4940.0000.0000.0000.000
20A20LYS10.8244.2933.8004.294-0.001-0.029-0.4650.000
21A21ALA0-0.0156.172-0.193-0.1930.0000.0000.0000.000
22A22ARG10.8868.6011.0071.0070.0000.0000.0000.000
23A23ASN00.00011.2530.0780.0780.0000.0000.0000.000
24A24LYS10.84312.5680.3590.3590.0000.0000.0000.000
25A25LEU00.03116.1560.0280.0280.0000.0000.0000.000
26A26THR00.01914.5530.0130.0130.0000.0000.0000.000
27A27GLY00.04515.4630.0230.0230.0000.0000.0000.000
28A28GLU-1-0.64810.523-0.791-0.7910.0000.0000.0000.000
29A29VAL00.0406.753-0.034-0.0340.0000.0000.0000.000
30A30VAL0-0.0356.0480.0120.0120.0000.0000.0000.000
31A31ALA00.0112.584-1.2350.5271.504-0.975-2.2910.006
32A32LEU0-0.0184.471-1.045-0.7750.000-0.021-0.2490.000
33A33LYS10.8314.127-5.447-4.8380.002-0.134-0.4770.001
34A34LYS10.8196.870-0.147-0.1470.0000.0000.0000.000
35A35ILE00.0288.6930.1590.1590.0000.0000.0000.000
36A36ARG10.8269.9080.3880.3880.0000.0000.0000.000
37A37LEU00.00312.452-0.062-0.0620.0000.0000.0000.000
38A38ASP-1-0.68014.391-0.094-0.0940.0000.0000.0000.000
39A39THR00.01516.356-0.003-0.0030.0000.0000.0000.000
40A40GLU-1-0.67618.092-0.148-0.1480.0000.0000.0000.000
41A41THR0-0.08214.9000.0120.0120.0000.0000.0000.000
42A42GLU-1-0.59817.823-0.100-0.1000.0000.0000.0000.000
43A43GLY00.05718.890-0.007-0.0070.0000.0000.0000.000
44A44VAL0-0.01514.1420.0190.0190.0000.0000.0000.000
45A45PRO00.05116.473-0.026-0.0260.0000.0000.0000.000
46A46SER00.02018.1180.0160.0160.0000.0000.0000.000
47A47THR0-0.00218.4430.0100.0100.0000.0000.0000.000
48A48ALA00.05413.7500.0160.0160.0000.0000.0000.000
49A49ILE0-0.01314.3760.0070.0070.0000.0000.0000.000
50A50ARG10.73916.620-0.027-0.0270.0000.0000.0000.000
51A51GLU-1-0.58113.2580.0910.0910.0000.0000.0000.000
52A52ILE0-0.03310.676-0.013-0.0130.0000.0000.0000.000
53A53SER00.02413.110-0.074-0.0740.0000.0000.0000.000
54A54LEU00.00515.449-0.036-0.0360.0000.0000.0000.000
55A55LEU0-0.0137.9720.0040.0040.0000.0000.0000.000
56A56LYS10.86011.2930.3720.3720.0000.0000.0000.000
57A57GLU-1-0.64512.858-0.241-0.2410.0000.0000.0000.000
58A58LEU0-0.0319.3430.0270.0270.0000.0000.0000.000
59A59ASN00.0379.239-0.027-0.0270.0000.0000.0000.000
60A60HIS00.03011.1490.0270.0270.0000.0000.0000.000
61A61PRO00.09311.439-0.117-0.1170.0000.0000.0000.000
62A62ASN0-0.02911.532-0.022-0.0220.0000.0000.0000.000
63A63ILE0-0.0286.9380.0930.0930.0000.0000.0000.000
64A64VAL0-0.0102.413-2.276-1.6794.175-1.049-3.7220.006
65A65LYS10.8615.3640.9351.062-0.001-0.003-0.1240.000
66A66LEU0-0.0115.312-1.128-1.1280.0000.0000.0000.000
67A67LEU0-0.0136.9630.2590.2590.0000.0000.0000.000
68A68ASP-1-0.6698.788-0.245-0.2450.0000.0000.0000.000
69A69VAL00.0029.324-0.042-0.0420.0000.0000.0000.000
70A70ILE0-0.04111.655-0.007-0.0070.0000.0000.0000.000
71A71HIS00.09114.1740.0340.0340.0000.0000.0000.000
72A72THR00.04516.7170.0150.0150.0000.0000.0000.000
73A73GLU-1-0.69419.139-0.193-0.1930.0000.0000.0000.000
74A74ASN00.01020.564-0.001-0.0010.0000.0000.0000.000
75A75LYS10.81915.9690.1500.1500.0000.0000.0000.000
76A76LEU0-0.02911.652-0.001-0.0010.0000.0000.0000.000
77A77TYR0-0.01610.4910.0580.0580.0000.0000.0000.000
78A78LEU00.0006.335-0.030-0.0300.0000.0000.0000.000
79A79VAL00.0086.3680.1550.1550.0000.0000.0000.000
80A80PHE00.0052.297-2.836-0.5561.808-1.060-3.029-0.005
81A81GLU-1-0.6143.923-1.450-0.7120.000-0.257-0.480-0.001
82A82PHE00.0072.043-18.327-13.1897.664-5.039-7.763-0.028
83A83LEU0-0.0321.787-7.594-13.05415.553-4.319-5.7740.031
84A84HIS00.0352.069-10.793-9.8105.849-1.979-4.854-0.022
85A85GLN00.0202.099-9.141-4.5216.769-3.661-7.7280.002
86A86ASP-1-0.7092.295-18.298-17.6514.696-0.015-5.329-0.026
87A87LEU00.0663.5263.4323.5810.0030.128-0.2810.000
88A88LYS10.8836.3420.9400.9400.0000.0000.0000.000
89A89LYS10.8652.643-12.803-10.8630.875-0.660-2.1550.009
90A90PHE00.0315.7660.5710.645-0.001-0.001-0.0720.000
91A91MET00.0117.706-0.160-0.1600.0000.0000.0000.000
92A92ASP-1-0.6967.7953.0853.0850.0000.0000.0000.000
93A93ALA0-0.0047.910-0.220-0.2200.0000.0000.0000.000
94A94SER00.0839.826-0.453-0.4530.0000.0000.0000.000
95A95ALA0-0.01212.928-0.246-0.2460.0000.0000.0000.000
96A96LEU0-0.03815.241-0.156-0.1560.0000.0000.0000.000
97A97THR00.02815.003-0.068-0.0680.0000.0000.0000.000
98A98GLY00.03416.621-0.111-0.1110.0000.0000.0000.000
99A99ILE00.00312.9180.1150.1150.0000.0000.0000.000
100A100PRO00.01916.547-0.080-0.0800.0000.0000.0000.000
101A101LEU0-0.00118.855-0.031-0.0310.0000.0000.0000.000
102A102PRO0-0.01420.515-0.033-0.0330.0000.0000.0000.000
103A103LEU00.01813.607-0.039-0.0390.0000.0000.0000.000
104A104ILE00.04216.137-0.079-0.0790.0000.0000.0000.000
105A105LYS10.78017.183-0.130-0.1300.0000.0000.0000.000
106A106SER0-0.03017.517-0.033-0.0330.0000.0000.0000.000
107A107TYR00.04010.902-0.017-0.0170.0000.0000.0000.000
108A108LEU00.04415.558-0.068-0.0680.0000.0000.0000.000
109A109PHE00.02717.801-0.009-0.0090.0000.0000.0000.000
110A110GLN0-0.01515.523-0.059-0.0590.0000.0000.0000.000
111A111LEU0-0.01711.474-0.005-0.0050.0000.0000.0000.000
112A112LEU0-0.01715.0080.0370.0370.0000.0000.0000.000
113A113GLN00.03417.5180.0110.0110.0000.0000.0000.000
114A114GLY00.07613.5670.0040.0040.0000.0000.0000.000
115A115LEU0-0.01913.5270.0520.0520.0000.0000.0000.000
116A116ALA00.04315.2840.0280.0280.0000.0000.0000.000
117A117PHE00.04914.7680.0180.0180.0000.0000.0000.000
118A118CYS0-0.02012.2300.0280.0280.0000.0000.0000.000
119A119HIS00.02114.4970.0150.0150.0000.0000.0000.000
120A120SER00.02017.4570.0080.0080.0000.0000.0000.000
121A121HIS0-0.00614.574-0.017-0.0170.0000.0000.0000.000
122A122ARG10.78516.7830.0320.0320.0000.0000.0000.000
123A123VAL0-0.00611.7210.0230.0230.0000.0000.0000.000
124A124LEU0-0.02513.2610.0580.0580.0000.0000.0000.000
125A125HIS0-0.0176.961-0.138-0.1380.0000.0000.0000.000
126A126ARG10.80312.066-0.050-0.0500.0000.0000.0000.000
127A127ASP-1-0.7287.833-0.380-0.3800.0000.0000.0000.000
128A128LEU0-0.0208.672-0.140-0.1400.0000.0000.0000.000
129A129LYS10.8096.1371.3731.3730.0000.0000.0000.000
130A130PRO00.0618.308-0.278-0.2780.0000.0000.0000.000
131A131GLN00.0495.700-0.159-0.1590.0000.0000.0000.000
132A132ASN0-0.0213.918-3.909-3.2350.013-0.176-0.5100.000
133A133LEU00.0014.7411.3131.483-0.001-0.009-0.1600.000
134A134LEU0-0.0012.721-4.670-2.5305.517-1.281-6.3770.001
135A135ILE00.0005.4541.4051.4050.0000.0000.0000.000
136A136ASN0-0.0636.179-0.707-0.7070.0000.0000.0000.000
137A137THR00.0218.0010.3040.3040.0000.0000.0000.000
138A138GLU-1-0.6179.103-0.913-0.9130.0000.0000.0000.000
139A139GLY00.02912.722-0.008-0.0080.0000.0000.0000.000
140A140ALA0-0.01612.6150.0430.0430.0000.0000.0000.000
141A141ILE0-0.00510.029-0.137-0.1370.0000.0000.0000.000
142A142LYS10.7797.3451.3671.3670.0000.0000.0000.000
143A143LEU00.0148.517-0.291-0.2910.0000.0000.0000.000
144A144ALA00.0383.025-1.2680.1240.427-0.442-1.3780.005
145A145ASP-1-0.6763.165-0.1871.1640.072-0.419-1.0040.002
146A146PHE00.0394.563-1.621-1.3510.003-0.066-0.2070.000
147A147GLY00.0506.9990.2250.2250.0000.0000.0000.000
148A148LEU0-0.0118.767-0.241-0.2410.0000.0000.0000.000
149A149ALA00.04910.789-0.101-0.1010.0000.0000.0000.000
150A150ARG10.79412.765-0.143-0.1430.0000.0000.0000.000
151A151ALA00.03013.952-0.054-0.0540.0000.0000.0000.000
152A152PHE00.01410.520-0.049-0.0490.0000.0000.0000.000
153A153GLY00.08515.129-0.006-0.0060.0000.0000.0000.000
154A154VAL0-0.01614.447-0.006-0.0060.0000.0000.0000.000
155A155PRO00.08616.9860.0010.0010.0000.0000.0000.000
156A156VAL00.02818.267-0.015-0.0150.0000.0000.0000.000
157A157ARG10.82517.9520.0310.0310.0000.0000.0000.000
158A158THR00.03213.8710.0170.0170.0000.0000.0000.000
159A159TYR00.06415.9750.0160.0160.0000.0000.0000.000
160A160THR0-0.00315.7500.0230.0230.0000.0000.0000.000
161A161HIS00.06618.844-0.008-0.0080.0000.0000.0000.000
162A162GLU-1-0.68314.715-0.344-0.3440.0000.0000.0000.000
163A163VAL00.01416.612-0.005-0.0050.0000.0000.0000.000
164A164VAL00.02211.551-0.023-0.0230.0000.0000.0000.000
165A165THR00.02010.4290.0180.0180.0000.0000.0000.000
166A166LEU00.02012.8310.0530.0530.0000.0000.0000.000
167A167TRP00.03913.7730.0150.0150.0000.0000.0000.000
168A168TYR0-0.04812.559-0.045-0.0450.0000.0000.0000.000
169A169ARG10.81115.7270.1440.1440.0000.0000.0000.000
170A170ALA00.05117.0380.0140.0140.0000.0000.0000.000
171A171PRO00.05619.6700.0060.0060.0000.0000.0000.000
172A172GLU-1-0.74621.274-0.017-0.0170.0000.0000.0000.000
173A173ILE0-0.03416.7670.0050.0050.0000.0000.0000.000
174A174LEU00.03320.6190.0000.0000.0000.0000.0000.000
175A175LEU00.00222.7580.0050.0050.0000.0000.0000.000
176A176GLY00.07124.2750.0030.0030.0000.0000.0000.000
177A177CYS0-0.05724.0770.0030.0030.0000.0000.0000.000
178A178LYS10.88923.7130.0010.0010.0000.0000.0000.000
179A179TYR0-0.00724.7180.0050.0050.0000.0000.0000.000
180A180TYR00.01618.554-0.010-0.0100.0000.0000.0000.000
181A181SER00.01122.1190.0050.0050.0000.0000.0000.000
182A182THR00.04718.6570.0030.0030.0000.0000.0000.000
183A183ALA00.00818.531-0.006-0.0060.0000.0000.0000.000
184A184VAL0-0.01816.120-0.009-0.0090.0000.0000.0000.000
185A185ASP-1-0.69014.1060.0260.0260.0000.0000.0000.000
186A186ILE0-0.06115.744-0.036-0.0360.0000.0000.0000.000
187A187TRP00.09418.255-0.001-0.0010.0000.0000.0000.000
188A188SER0-0.01813.8570.0080.0080.0000.0000.0000.000
189A189LEU00.00513.334-0.041-0.0410.0000.0000.0000.000
190A190GLY00.04715.5480.0080.0080.0000.0000.0000.000
191A191CYS0-0.03917.0550.0280.0280.0000.0000.0000.000
192A192ILE0-0.00211.7360.0170.0170.0000.0000.0000.000
193A193PHE0-0.01716.0480.0390.0390.0000.0000.0000.000
194A194ALA00.00718.3810.0480.0480.0000.0000.0000.000
195A195GLU-1-0.70313.445-0.072-0.0720.0000.0000.0000.000
196A196MET00.03213.1980.0970.0970.0000.0000.0000.000
197A197VAL00.00815.4780.0910.0910.0000.0000.0000.000
198A198THR00.04817.7570.0140.0140.0000.0000.0000.000
199A199ARG10.82114.047-0.555-0.5550.0000.0000.0000.000
200A200ARG10.77515.056-0.301-0.3010.0000.0000.0000.000
201A201ALA00.04916.511-0.057-0.0570.0000.0000.0000.000
202A202LEU00.03518.1280.0330.0330.0000.0000.0000.000
203A203PHE0-0.01520.4550.0140.0140.0000.0000.0000.000
204A204PRO00.00219.807-0.032-0.0320.0000.0000.0000.000
205A205GLY00.10320.7450.0110.0110.0000.0000.0000.000
206A206ASP-1-0.74320.7520.0120.0120.0000.0000.0000.000
207A207SER00.05821.831-0.014-0.0140.0000.0000.0000.000
208A208GLU-1-0.64021.236-0.023-0.0230.0000.0000.0000.000
209A209ILE0-0.01522.7950.0000.0000.0000.0000.0000.000
210A210ASP-1-0.71325.3250.0450.0450.0000.0000.0000.000
211A211GLN00.01220.3670.0180.0180.0000.0000.0000.000
212A212LEU0-0.00323.7670.0010.0010.0000.0000.0000.000
213A213PHE0-0.02225.8410.0030.0030.0000.0000.0000.000
214A214ARG10.75724.072-0.074-0.0740.0000.0000.0000.000
215A215ILE0-0.02722.0100.0090.0090.0000.0000.0000.000
216A216PHE00.02726.1440.0060.0060.0000.0000.0000.000
217A217ARG10.75928.675-0.045-0.0450.0000.0000.0000.000
218A218THR00.00327.7880.0030.0030.0000.0000.0000.000
219A219LEU0-0.01326.5030.0040.0040.0000.0000.0000.000
220A220GLY00.05030.148-0.003-0.0030.0000.0000.0000.000
221A221THR0-0.00831.332-0.003-0.0030.0000.0000.0000.000
222A222PRO0-0.02429.5340.0010.0010.0000.0000.0000.000
223A223ASP-1-0.63032.5340.0180.0180.0000.0000.0000.000
224A224GLU-1-0.62935.2580.0100.0100.0000.0000.0000.000
225A225VAL0-0.00337.535-0.001-0.0010.0000.0000.0000.000
226A226VAL0-0.02132.6750.0000.0000.0000.0000.0000.000
227A227TRP0-0.01126.236-0.003-0.0030.0000.0000.0000.000
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