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: ZYV2N

Calculation Name: 4FKS-AB-MD340-md5_38ns

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: 2022-09-08

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 2729
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -19187017.021612
FMO2-HF: Nuclear repulsion 18882749.108425
FMO2-HF: Total energy -304267.913188
FMO2-MP2: Total energy -305099.424008


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.
-135.550044-118.34122794.687265-33.969458-77.9266240.066753


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.
-170.282-161.289160.445-65.778-103.664-0.017
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 : -0.017 / q_NPA : 0.040
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].
1A1MET10.7670.89111.8610.5160.5160.0000.0000.0000.000
2A2GLU-1-0.667-0.67717.005-0.431-0.4310.0000.0000.0000.000
3A3ASN00.0740.09715.3760.1280.1280.0000.0000.0000.000
4A4PHE00.0690.04210.583-0.064-0.0640.0000.0000.0000.000
5A5GLN00.0500.12113.0080.0530.0530.0000.0000.0000.000
6A6LYS10.8400.89911.2590.5340.5340.0000.0000.0000.000
7A7VAL0-0.0440.0119.9710.0970.0970.0000.0000.0000.000
8A8GLU-1-0.670-0.7215.9611.1621.1620.0000.0000.0000.000
9A9LYS10.8240.9196.2620.5310.5310.0000.0000.0000.000
10A10ILE00.0060.0182.668-4.3060.7844.211-1.741-7.5600.015
11A11GLY00.0800.0433.541-8.984-6.8010.447-0.827-1.803-0.004
12A12GLU-1-0.667-0.6865.2680.4850.631-0.001-0.006-0.1390.000
13A13GLY00.0680.0926.874-0.321-0.3210.0000.0000.0000.000
14A14THR0-0.062-0.0248.1280.1950.1950.0000.0000.0000.000
15A15TYR00.0440.0178.3590.1820.1820.0000.0000.0000.000
16A16GLY00.0040.0106.9560.2560.2560.0000.0000.0000.000
17A17VAL0-0.0190.0087.294-0.485-0.4850.0000.0000.0000.000
18A18VAL00.001-0.0062.795-2.164-0.6344.106-1.127-4.5090.002
19A19TYR00.018-0.0046.032-0.839-0.579-0.001-0.009-0.2510.000
20A20LYS10.8660.9545.5150.2110.2110.0000.0000.0000.000
21A21ALA0-0.032-0.0366.8430.0220.0220.0000.0000.0000.000
22A22ARG10.7890.8688.5890.2470.2470.0000.0000.0000.000
23A23ASN0-0.010-0.00810.7820.0550.0550.0000.0000.0000.000
24A24LYS10.8260.91512.5710.3960.3960.0000.0000.0000.000
25A25LEU00.0280.04816.1360.0770.0770.0000.0000.0000.000
26A26THR00.0390.05814.9200.0440.0440.0000.0000.0000.000
27A27GLY00.0270.06614.8680.0600.0600.0000.0000.0000.000
28A28GLU-1-0.687-0.61910.024-0.883-0.8830.0000.0000.0000.000
29A29VAL00.0110.0126.708-0.166-0.1660.0000.0000.0000.000
30A30VAL0-0.0340.0075.3490.0430.0430.0000.0000.0000.000
31A31ALA00.006-0.0032.671-0.4951.1280.689-0.634-1.6770.004
32A32LEU0-0.041-0.0054.658-1.045-0.725-0.001-0.017-0.3020.000
33A33LYS10.8280.9002.857-8.401-5.6460.641-0.989-2.4080.013
34A34LYS10.8830.9656.8940.6220.6220.0000.0000.0000.000
35A35ILE0-0.006-0.0017.115-0.008-0.0080.0000.0000.0000.000
36A36ARG10.8430.93310.3231.0841.0840.0000.0000.0000.000
37A37LEU00.0550.02412.457-0.022-0.0220.0000.0000.0000.000
38A38ASP-1-0.665-0.68515.197-0.351-0.3510.0000.0000.0000.000
39A39THR00.0230.00518.1000.0100.0100.0000.0000.0000.000
40A40GLU-1-0.658-0.56120.526-0.276-0.2760.0000.0000.0000.000
41A41THR00.0210.03218.802-0.007-0.0070.0000.0000.0000.000
42A42GLU-1-0.679-0.67020.434-0.279-0.2790.0000.0000.0000.000
43A43GLY0-0.0100.00417.281-0.020-0.0200.0000.0000.0000.000
44A44VAL00.0330.03713.485-0.004-0.0040.0000.0000.0000.000
45A45PRO0-0.0100.01316.817-0.012-0.0120.0000.0000.0000.000
46A46SER00.0280.01018.562-0.019-0.0190.0000.0000.0000.000
47A47THR0-0.014-0.01719.470-0.025-0.0250.0000.0000.0000.000
48A48ALA00.0160.02116.381-0.001-0.0010.0000.0000.0000.000
49A49ILE0-0.025-0.02914.331-0.029-0.0290.0000.0000.0000.000
50A50ARG10.8510.93615.0850.3720.3720.0000.0000.0000.000
51A51GLU-1-0.671-0.68413.388-0.530-0.5300.0000.0000.0000.000
52A52ILE0-0.056-0.0079.587-0.047-0.0470.0000.0000.0000.000
53A53SER00.042-0.00911.676-0.134-0.1340.0000.0000.0000.000
54A54LEU00.0240.04314.278-0.049-0.0490.0000.0000.0000.000
55A55LEU00.0070.0086.621-0.002-0.0020.0000.0000.0000.000
56A56LYS10.8410.92910.3790.8170.8170.0000.0000.0000.000
57A57GLU-1-0.578-0.56611.757-0.663-0.6630.0000.0000.0000.000
58A58LEU0-0.025-0.00911.4360.0220.0220.0000.0000.0000.000
59A59ASN0-0.021-0.0139.897-0.299-0.2990.0000.0000.0000.000
60A60HIS00.0590.06010.5650.0850.0850.0000.0000.0000.000
61A61PRO00.0030.01610.462-0.211-0.2110.0000.0000.0000.000
62A62ASN00.0330.02410.840-0.016-0.0160.0000.0000.0000.000
63A63ILE00.0270.0107.0670.0500.0500.0000.0000.0000.000
64A64VAL0-0.0380.0302.870-2.524-0.7132.010-0.741-3.0790.010
65A65LYS10.8540.9535.0031.0511.251-0.001-0.006-0.1930.000
66A66LEU0-0.047-0.0245.652-0.759-0.7590.0000.0000.0000.000
67A67LEU00.0440.0246.6120.5060.5060.0000.0000.0000.000
68A68ASP-1-0.671-0.6358.490-0.541-0.5410.0000.0000.0000.000
69A69VAL00.0100.0169.564-0.174-0.1740.0000.0000.0000.000
70A70ILE0-0.0040.01411.8100.0920.0920.0000.0000.0000.000
71A71HIS00.0460.04813.669-0.001-0.0010.0000.0000.0000.000
72A72THR00.0720.05016.3060.0350.0350.0000.0000.0000.000
73A73GLU-1-0.634-0.65418.707-0.352-0.3520.0000.0000.0000.000
74A74ASN00.0400.07619.1730.0260.0260.0000.0000.0000.000
75A75LYS10.8470.93816.3870.3940.3940.0000.0000.0000.000
76A76LEU0-0.0060.00311.211-0.018-0.0180.0000.0000.0000.000
77A77TYR0-0.005-0.01810.0950.0060.0060.0000.0000.0000.000
78A78LEU0-0.012-0.0066.3160.0020.0020.0000.0000.0000.000
79A79VAL00.0080.0086.830-0.013-0.0130.0000.0000.0000.000
80A80PHE00.0290.0102.147-3.853-2.0063.801-1.577-4.071-0.006
81A81GLU-1-0.653-0.7153.457-2.946-1.4530.007-0.648-0.853-0.002
82A82PHE0-0.0200.0031.770-21.407-21.72415.311-7.698-7.296-0.044
83A83LEU0-0.017-0.0201.750-4.489-13.24016.090-2.923-4.4160.025
84A84HIS00.0130.0052.149-14.913-12.5564.984-2.722-4.619-0.035
85A85GLN00.0650.0492.458-1.8371.0697.744-4.397-6.253-0.005
86A86ASP-1-0.686-0.7581.674-35.308-41.87917.501-3.079-7.851-0.071
87A87LEU00.0480.0144.3122.8123.1420.009-0.051-0.2880.000
88A88LYS10.8070.9135.4600.5170.5170.0000.0000.0000.000
89A89LYS10.8870.9612.808-9.459-7.4210.415-0.624-1.8290.007
90A90PHE00.0310.0155.1290.0320.158-0.001-0.003-0.1220.000
91A91MET0-0.0180.0167.533-0.067-0.0670.0000.0000.0000.000
92A92ASP-1-0.723-0.6957.9663.0603.0600.0000.0000.0000.000
93A93ALA00.0400.0578.072-0.269-0.2690.0000.0000.0000.000
94A94SER00.0590.01410.030-0.397-0.3970.0000.0000.0000.000
95A95ALA0-0.0300.00213.002-0.243-0.2430.0000.0000.0000.000
96A96LEU00.0230.04515.185-0.146-0.1460.0000.0000.0000.000
97A97THR00.0150.01915.629-0.118-0.1180.0000.0000.0000.000
98A98GLY00.0670.08317.106-0.117-0.1170.0000.0000.0000.000
99A99ILE00.0300.02313.4240.0840.0840.0000.0000.0000.000
100A100PRO00.0160.03917.221-0.065-0.0650.0000.0000.0000.000
101A101LEU00.027-0.00519.769-0.038-0.0380.0000.0000.0000.000
102A102PRO00.0110.01921.971-0.044-0.0440.0000.0000.0000.000
103A103LEU0-0.0040.00814.473-0.056-0.0560.0000.0000.0000.000
104A104ILE0-0.022-0.01917.174-0.096-0.0960.0000.0000.0000.000
105A105LYS10.8470.93818.5670.0190.0190.0000.0000.0000.000
106A106SER0-0.021-0.02117.550-0.082-0.0820.0000.0000.0000.000
107A107TYR00.009-0.02211.998-0.141-0.1410.0000.0000.0000.000
108A108LEU00.0090.00915.166-0.130-0.1300.0000.0000.0000.000
109A109PHE0-0.0080.00317.650-0.041-0.0410.0000.0000.0000.000
110A110GLN0-0.024-0.03614.297-0.133-0.1330.0000.0000.0000.000
111A111LEU00.0180.01111.524-0.086-0.0860.0000.0000.0000.000
112A112LEU00.0000.00915.2310.0020.0020.0000.0000.0000.000
113A113GLN00.0360.04116.976-0.018-0.0180.0000.0000.0000.000
114A114GLY00.0350.03713.486-0.002-0.0020.0000.0000.0000.000
115A115LEU0-0.017-0.02613.9320.0190.0190.0000.0000.0000.000
116A116ALA00.0530.03915.9280.0260.0260.0000.0000.0000.000
117A117PHE0-0.0310.00913.3500.0270.0270.0000.0000.0000.000
118A118CYS0-0.038-0.01712.903-0.007-0.0070.0000.0000.0000.000
119A119HIS00.014-0.00815.5940.0560.0560.0000.0000.0000.000
120A120SER0-0.0060.01219.0330.0450.0450.0000.0000.0000.000
121A121HIS00.0170.06016.2550.0660.0660.0000.0000.0000.000
122A122ARG10.8060.92918.6300.3410.3410.0000.0000.0000.000
123A123VAL0-0.0060.02913.8400.0060.0060.0000.0000.0000.000
124A124LEU00.015-0.00315.055-0.003-0.0030.0000.0000.0000.000
125A125HIS00.0450.0506.5610.0500.0500.0000.0000.0000.000
126A126ARG10.8710.92211.2680.4640.4640.0000.0000.0000.000
127A127ASP-1-0.689-0.7178.721-1.518-1.5180.0000.0000.0000.000
128A128LEU0-0.0310.0059.198-0.314-0.3140.0000.0000.0000.000
129A129LYS10.8090.8748.2252.1162.1160.0000.0000.0000.000
130A130PRO00.0340.0108.647-0.541-0.5410.0000.0000.0000.000
131A131GLN00.0230.0145.476-1.048-1.0480.0000.0000.0000.000
132A132ASN0-0.059-0.0254.492-4.417-3.9250.004-0.096-0.4010.000
133A133LEU00.0370.0235.5251.6111.6110.0000.0000.0000.000
134A134LEU00.0190.0102.441-5.034-3.4207.417-1.377-7.6540.003
135A135ILE00.0170.0146.0470.8910.8910.0000.0000.0000.000
136A136ASN00.0490.0406.320-0.168-0.1680.0000.0000.0000.000
137A137THR0-0.001-0.0138.7170.0890.0890.0000.0000.0000.000
138A138GLU-1-0.636-0.56010.966-0.020-0.0200.0000.0000.0000.000
139A139GLY00.0390.01812.7820.0840.0840.0000.0000.0000.000
140A140ALA00.0460.05210.541-0.002-0.0020.0000.0000.0000.000
141A141ILE0-0.0120.0069.590-0.028-0.0280.0000.0000.0000.000
142A142LYS10.7540.8686.8281.9481.9480.0000.0000.0000.000
143A143LEU00.0010.0038.056-0.439-0.4390.0000.0000.0000.000
144A144ALA00.0190.0042.593-2.396-0.6953.122-1.227-3.5960.010
145A145ASP-1-0.709-0.7362.235-12.586-9.3595.942-3.187-5.9820.007
146A146PHE00.0250.0583.356-1.037-2.2400.2401.735-0.7720.004
147A147GLY00.0550.0395.918-0.023-0.0230.0000.0000.0000.000
148A148LEU0-0.0150.0258.110-0.084-0.0840.0000.0000.0000.000
149A149ALA00.0280.02410.855-0.027-0.0270.0000.0000.0000.000
150A150ARG10.7600.85112.4480.4800.4800.0000.0000.0000.000
151A151ALA00.0230.03513.6510.0240.0240.0000.0000.0000.000
152A152PHE0-0.0060.00013.7260.0150.0150.0000.0000.0000.000
153A153GLY00.0740.07413.6830.0370.0370.0000.0000.0000.000
154A154VAL0-0.0010.02810.961-0.045-0.0450.0000.0000.0000.000
155A155PRO00.0060.0529.8990.1070.1070.0000.0000.0000.000
156A156VAL0-0.012-0.00112.961-0.040-0.0400.0000.0000.0000.000
157A157ARG10.8300.89615.0800.3010.3010.0000.0000.0000.000
158A158THR00.0090.01212.549-0.093-0.0930.0000.0000.0000.000
159A159TYR00.0220.01512.1100.1090.1090.0000.0000.0000.000
160A160THR0-0.018-0.01513.6180.0530.0530.0000.0000.0000.000
161A161HIS00.1050.10616.3190.0410.0410.0000.0000.0000.000
162A162GLU-1-0.676-0.62515.5790.0050.0050.0000.0000.0000.000
163A163VAL00.0090.00516.815-0.093-0.0930.0000.0000.0000.000
164A164VAL00.0060.04311.8740.0780.0780.0000.0000.0000.000
165A165THR00.0020.03512.4930.0290.0290.0000.0000.0000.000
166A166LEU00.0590.05314.377-0.155-0.1550.0000.0000.0000.000
167A167TRP0-0.031-0.03011.748-0.030-0.0300.0000.0000.0000.000
168A168TYR00.0040.01312.0680.0560.0560.0000.0000.0000.000
169A169ARG10.8040.88912.2780.6820.6820.0000.0000.0000.000
170A170ALA00.0860.04017.1960.0630.0630.0000.0000.0000.000
171A171PRO00.0830.03720.307-0.001-0.0010.0000.0000.0000.000
172A172GLU-1-0.755-0.79422.196-0.271-0.2710.0000.0000.0000.000
173A173ILE0-0.043-0.01617.7070.0080.0080.0000.0000.0000.000
174A174LEU00.0140.04420.1550.0150.0150.0000.0000.0000.000
175A175LEU00.0260.01423.1820.0260.0260.0000.0000.0000.000
176A176GLY00.0530.03824.4700.0120.0120.0000.0000.0000.000
177A177CYS0-0.038-0.01925.4700.0040.0040.0000.0000.0000.000
178A178LYS10.8460.96226.1640.1570.1570.0000.0000.0000.000
179A179TYR0-0.036-0.03825.796-0.010-0.0100.0000.0000.0000.000
180A180TYR0-0.025-0.02619.7240.0010.0010.0000.0000.0000.000
181A181SER00.0110.01621.7750.0060.0060.0000.0000.0000.000
182A182THR00.0260.01319.063-0.016-0.0160.0000.0000.0000.000
183A183ALA00.0050.00919.064-0.032-0.0320.0000.0000.0000.000
184A184VAL0-0.0300.00016.5990.0080.0080.0000.0000.0000.000
185A185ASP-1-0.741-0.81814.229-0.670-0.6700.0000.0000.0000.000
186A186ILE0-0.0010.01316.237-0.046-0.0460.0000.0000.0000.000
187A187TRP00.0510.02418.6170.0250.0250.0000.0000.0000.000
188A188SER0-0.038-0.02014.1080.0210.0210.0000.0000.0000.000
189A189LEU00.0200.00614.515-0.022-0.0220.0000.0000.0000.000
190A190GLY00.0280.01616.6050.0450.0450.0000.0000.0000.000
191A191CYS0-0.015-0.02017.2950.0680.0680.0000.0000.0000.000
192A192ILE0-0.032-0.00512.5410.0770.0770.0000.0000.0000.000
193A193PHE0-0.0030.00915.6460.0660.0660.0000.0000.0000.000
194A194ALA00.0400.02018.2620.0650.0650.0000.0000.0000.000
195A195GLU-1-0.744-0.81112.3270.2070.2070.0000.0000.0000.000
196A196MET00.0550.01513.8370.1250.1250.0000.0000.0000.000
197A197VAL0-0.041-0.00615.4340.1050.1050.0000.0000.0000.000
198A198THR0-0.0220.00017.5120.0360.0360.0000.0000.0000.000
199A199ARG10.7720.86613.752-0.414-0.4140.0000.0000.0000.000
200A200ARG10.8040.90714.834-0.238-0.2380.0000.0000.0000.000
201A201ALA0-0.0030.02814.137-0.124-0.1240.0000.0000.0000.000
202A202LEU00.0690.05615.9900.0490.0490.0000.0000.0000.000
203A203PHE00.0290.04519.1110.0340.0340.0000.0000.0000.000
204A204PRO00.0240.04216.001-0.056-0.0560.0000.0000.0000.000
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