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: VR511

Calculation Name: 4FKS-AB-MD340-md3_24ns

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 2646
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -18568678.257491
FMO2-HF: Nuclear repulsion 18270720.931563
FMO2-HF: Total energy -297957.325928
FMO2-MP2: Total energy -298772.256124


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.
-145.277575-124.31617695.196894-37.075653-79.082640-0.053410


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.
-160.963-139.377129.838-55.057-96.3720.02
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 : 0.020 / q_NPA : 0.074
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].
1A1MET10.7400.88512.9070.1340.1340.0000.0000.0000.000
2A2GLU-1-0.579-0.57318.626-0.061-0.0610.0000.0000.0000.000
3A3ASN00.0240.05215.0720.0680.0680.0000.0000.0000.000
4A4PHE00.0310.01211.072-0.064-0.0640.0000.0000.0000.000
5A5GLN00.0180.04813.6010.1070.1070.0000.0000.0000.000
6A6LYS10.8430.92711.344-0.272-0.2720.0000.0000.0000.000
7A7VAL00.0200.0498.5410.0380.0380.0000.0000.0000.000
8A8GLU-1-0.655-0.6615.2163.3883.565-0.001-0.002-0.1740.000
9A9LYS10.8020.9057.440-1.253-1.2530.0000.0000.0000.000
10A10ILE0-0.057-0.0192.457-3.1640.9966.432-2.105-8.4870.016
11A11GLY00.0600.0123.173-7.451-5.3471.838-1.056-2.886-0.006
12A12GLU-1-0.666-0.7133.8091.5641.9620.0010.018-0.4170.000
13A13GLY00.0520.0633.445-3.842-3.1920.015-0.387-0.279-0.003
14A14THR00.0170.0135.339-0.0590.020-0.001-0.003-0.0750.000
15A15TYR0-0.001-0.0168.177-0.101-0.1010.0000.0000.0000.000
16A16GLY00.0970.0648.2680.0120.0120.0000.0000.0000.000
17A17VAL0-0.0530.0187.0000.0420.0420.0000.0000.0000.000
18A18VAL00.0020.0282.871-2.100-0.2382.022-0.671-3.2140.002
19A19TYR00.021-0.0046.071-0.583-0.388-0.001-0.005-0.1900.000
20A20LYS10.8180.9374.3310.4290.774-0.001-0.019-0.3260.000
21A21ALA00.006-0.0136.7280.3580.3580.0000.0000.0000.000
22A22ARG10.7840.8739.5190.1330.1330.0000.0000.0000.000
23A23ASN00.003-0.01412.0760.1460.1460.0000.0000.0000.000
24A24LYS10.7670.87113.6250.0870.0870.0000.0000.0000.000
25A25LEU00.0540.05816.7930.0340.0340.0000.0000.0000.000
26A26THR00.0450.04814.6120.0240.0240.0000.0000.0000.000
27A27GLY00.0600.06715.8090.0100.0100.0000.0000.0000.000
28A28GLU-1-0.728-0.68910.397-0.831-0.8310.0000.0000.0000.000
29A29VAL00.0270.0326.6540.0000.0000.0000.0000.0000.000
30A30VAL00.0040.0366.054-0.125-0.1250.0000.0000.0000.000
31A31ALA0-0.017-0.0122.661-1.8890.0152.027-1.122-2.8100.008
32A32LEU0-0.0280.0014.553-0.944-0.6110.000-0.032-0.3010.000
33A33LYS10.8260.8781.894-20.826-24.38312.922-4.110-5.2560.049
34A34LYS10.8750.9696.635-0.421-0.4210.0000.0000.0000.000
35A35ILE0-0.007-0.0048.1070.2010.2010.0000.0000.0000.000
36A36ARG10.8480.95211.135-0.096-0.0960.0000.0000.0000.000
37A37LEU0-0.0430.01514.723-0.015-0.0150.0000.0000.0000.000
38A38ASP-1-0.584-0.63917.773-0.004-0.0040.0000.0000.0000.000
39A39THR0-0.0010.01621.148-0.009-0.0090.0000.0000.0000.000
40A40GLU-1-0.654-0.64824.420-0.022-0.0220.0000.0000.0000.000
41A41THR00.0200.01921.168-0.007-0.0070.0000.0000.0000.000
42A42GLU-1-0.691-0.63821.000-0.033-0.0330.0000.0000.0000.000
43A43GLY00.0500.00019.237-0.009-0.0090.0000.0000.0000.000
44A44VAL00.0000.02514.8310.0200.0200.0000.0000.0000.000
45A45PRO00.0630.06816.472-0.011-0.0110.0000.0000.0000.000
46A46SER00.0570.03419.025-0.016-0.0160.0000.0000.0000.000
47A47THR0-0.0010.02617.768-0.016-0.0160.0000.0000.0000.000
48A48ALA0-0.032-0.03014.887-0.014-0.0140.0000.0000.0000.000
49A49ILE0-0.0020.01315.157-0.031-0.0310.0000.0000.0000.000
50A50ARG10.7450.84616.4820.3320.3320.0000.0000.0000.000
51A51GLU-1-0.642-0.71913.694-0.319-0.3190.0000.0000.0000.000
52A52ILE00.0090.01810.184-0.031-0.0310.0000.0000.0000.000
53A53SER00.0600.00610.388-0.096-0.0960.0000.0000.0000.000
54A54LEU0-0.0360.00312.367-0.080-0.0800.0000.0000.0000.000
55A55LEU00.034-0.0085.973-0.022-0.0220.0000.0000.0000.000
56A56LYS10.8050.92910.2570.4620.4620.0000.0000.0000.000
57A57GLU-1-0.661-0.64412.057-0.428-0.4280.0000.0000.0000.000
58A58LEU00.0220.01911.5180.0810.0810.0000.0000.0000.000
59A59ASN00.0190.04911.915-0.168-0.1680.0000.0000.0000.000
60A60HIS00.0720.03911.8580.0490.0490.0000.0000.0000.000
61A61PRO00.0630.03111.404-0.205-0.2050.0000.0000.0000.000
62A62ASN00.0160.07210.8200.0080.0080.0000.0000.0000.000
63A63ILE0-0.030-0.0088.4500.0060.0060.0000.0000.0000.000
64A64VAL0-0.0130.0312.196-1.319-0.5311.434-0.543-1.6790.002
65A65LYS10.8520.9345.6471.2931.2930.0000.0000.0000.000
66A66LEU0-0.038-0.0076.326-0.699-0.6990.0000.0000.0000.000
67A67LEU0-0.0120.0047.1820.3690.3690.0000.0000.0000.000
68A68ASP-1-0.701-0.7569.096-0.260-0.2600.0000.0000.0000.000
69A69VAL00.0020.0199.757-0.101-0.1010.0000.0000.0000.000
70A70ILE0-0.003-0.00312.1270.0280.0280.0000.0000.0000.000
71A71HIS00.0050.03114.2530.0330.0330.0000.0000.0000.000
72A72THR00.0880.06717.020-0.010-0.0100.0000.0000.0000.000
73A73GLU-1-0.663-0.60019.618-0.066-0.0660.0000.0000.0000.000
74A74ASN00.0310.08820.3210.0220.0220.0000.0000.0000.000
75A75LYS10.8200.91716.104-0.080-0.0800.0000.0000.0000.000
76A76LEU00.0330.01412.315-0.041-0.0410.0000.0000.0000.000
77A77TYR00.0120.00010.3930.0840.0840.0000.0000.0000.000
78A78LEU00.0010.0096.735-0.087-0.0870.0000.0000.0000.000
79A79VAL0-0.018-0.0076.6500.1450.1450.0000.0000.0000.000
80A80PHE00.0450.0032.434-2.682-0.6670.963-0.732-2.247-0.003
81A81GLU-1-0.642-0.7034.144-2.121-1.5250.000-0.199-0.397-0.001
82A82PHE00.0100.0071.974-18.725-15.3148.357-4.951-6.817-0.031
83A83LEU00.0100.0121.706-5.593-14.88318.377-4.633-4.4540.028
84A84HIS00.0390.0612.078-22.805-19.4398.813-4.689-7.4910.001
85A85GLN00.0490.0432.028-22.708-16.44412.957-7.127-12.094-0.033
86A86ASP-1-0.677-0.7712.578-10.669-8.7691.8101.002-4.712-0.015
87A87LEU00.0270.0173.8861.4851.8050.009-0.036-0.2930.000
88A88LYS10.8460.9316.8431.7051.7050.0000.0000.0000.000
89A89LYS10.8370.9211.766-17.686-21.18210.672-3.413-3.7630.032
90A90PHE0-0.022-0.0166.6440.5510.5510.0000.0000.0000.000
91A91MET00.0350.0298.8990.1900.1900.0000.0000.0000.000
92A92ASP-1-0.706-0.7209.3250.5580.5580.0000.0000.0000.000
93A93ALA0-0.0180.0007.9800.1190.1190.0000.0000.0000.000
94A94SER00.0170.00110.1150.0560.0560.0000.0000.0000.000
95A95ALA00.0150.01913.166-0.013-0.0130.0000.0000.0000.000
96A96LEU0-0.0240.02414.412-0.027-0.0270.0000.0000.0000.000
97A97THR0-0.0060.01915.7420.0380.0380.0000.0000.0000.000
98A98GLY00.0020.01016.814-0.021-0.0210.0000.0000.0000.000
99A99ILE0-0.0230.00813.6800.0470.0470.0000.0000.0000.000
100A100PRO00.0400.05215.921-0.027-0.0270.0000.0000.0000.000
101A101LEU00.0140.01118.622-0.059-0.0590.0000.0000.0000.000
102A102PRO00.0180.00519.943-0.043-0.0430.0000.0000.0000.000
103A103LEU00.0150.01012.861-0.035-0.0350.0000.0000.0000.000
104A104ILE00.0160.01117.389-0.094-0.0940.0000.0000.0000.000
105A105LYS10.7990.90118.6650.1970.1970.0000.0000.0000.000
106A106SER00.014-0.01017.398-0.039-0.0390.0000.0000.0000.000
107A107TYR0-0.010-0.03311.151-0.082-0.0820.0000.0000.0000.000
108A108LEU0-0.020-0.00616.268-0.053-0.0530.0000.0000.0000.000
109A109PHE00.0240.00418.8760.0010.0010.0000.0000.0000.000
110A110GLN00.0090.02214.132-0.125-0.1250.0000.0000.0000.000
111A111LEU00.003-0.00512.444-0.037-0.0370.0000.0000.0000.000
112A112LEU00.0050.01515.1680.0270.0270.0000.0000.0000.000
113A113GLN00.0680.09416.881-0.007-0.0070.0000.0000.0000.000
114A114GLY00.0190.02113.8230.0140.0140.0000.0000.0000.000
115A115LEU00.0070.00614.8360.0300.0300.0000.0000.0000.000
116A116ALA0-0.006-0.01716.1780.0490.0490.0000.0000.0000.000
117A117PHE00.0080.02415.4330.0340.0340.0000.0000.0000.000
118A118CYS00.0020.03213.7400.0200.0200.0000.0000.0000.000
119A119HIS00.0360.02616.3990.0340.0340.0000.0000.0000.000
120A120SER0-0.0120.00219.7600.0470.0470.0000.0000.0000.000
121A121HIS0-0.0280.06417.2160.0410.0410.0000.0000.0000.000
122A122ARG10.8630.92919.7710.3220.3220.0000.0000.0000.000
123A123VAL0-0.0120.00315.7920.0220.0220.0000.0000.0000.000
124A124LEU00.0060.00416.142-0.027-0.0270.0000.0000.0000.000
125A125HIS0-0.0190.0028.422-0.051-0.0510.0000.0000.0000.000
126A126ARG10.8930.94713.1990.2840.2840.0000.0000.0000.000
127A127ASP-1-0.725-0.7389.740-0.221-0.2210.0000.0000.0000.000
128A128LEU00.0110.02510.060-0.007-0.0070.0000.0000.0000.000
129A129LYS10.8470.9087.6250.6050.6050.0000.0000.0000.000
130A130PRO0-0.012-0.0038.327-0.181-0.1810.0000.0000.0000.000
131A131GLN00.0440.0205.094-0.460-0.4600.0000.0000.0000.000
132A132ASN0-0.089-0.0423.651-3.158-2.4480.018-0.180-0.5480.000
133A133LEU00.0240.0285.2130.3790.648-0.001-0.010-0.2580.000
134A134LEU00.0030.0142.776-6.822-3.2136.313-1.690-8.2320.004
135A135ILE0-0.002-0.0195.6631.1881.1880.0000.0000.0000.000
136A136ASN00.028-0.0015.948-1.041-1.0410.0000.0000.0000.000
137A137THR0-0.009-0.0286.8410.0850.0850.0000.0000.0000.000
138A138GLU-1-0.707-0.6589.469-0.444-0.4440.0000.0000.0000.000
139A139GLY00.0440.05712.247-0.001-0.0010.0000.0000.0000.000
140A140ALA00.0030.04910.694-0.017-0.0170.0000.0000.0000.000
141A141ILE0-0.0020.0209.833-0.251-0.2510.0000.0000.0000.000
142A142LYS10.8180.9176.3162.1522.1520.0000.0000.0000.000
143A143LEU0-0.007-0.0078.008-0.154-0.1540.0000.0000.0000.000
144A144ALA00.0490.0262.918-1.182-0.2980.216-0.283-0.8180.002
145A145ASP-1-0.705-0.7383.9693.0133.3990.000-0.030-0.3560.000
146A146PHE00.0220.0445.438-0.145-0.1450.0000.0000.0000.000
147A147GLY00.0800.0378.754-0.146-0.1460.0000.0000.0000.000
148A148LEU00.0340.0247.261-0.072-0.0720.0000.0000.0000.000
149A149ALA0-0.0120.01910.867-0.034-0.0340.0000.0000.0000.000
150A150ARG10.7760.87813.7450.1730.1730.0000.0000.0000.000
151A151ALA00.0050.03712.842-0.011-0.0110.0000.0000.0000.000
152A152PHE0-0.0200.01712.411-0.006-0.0060.0000.0000.0000.000
153A153GLY00.0830.05115.568-0.017-0.0170.0000.0000.0000.000
154A154VAL00.0230.01914.9050.0260.0260.0000.0000.0000.000
155A155PRO00.0130.06811.503-0.014-0.0140.0000.0000.0000.000
156A156VAL0-0.001-0.00214.484-0.043-0.0430.0000.0000.0000.000
157A157ARG10.7960.88515.0420.0740.0740.0000.0000.0000.000
158A158THR0-0.0060.02010.7020.0320.0320.0000.0000.0000.000
159A159TYR00.004-0.0219.9270.0040.0040.0000.0000.0000.000
160A160THR0-0.0430.00313.3480.0020.0020.0000.0000.0000.000
161A161HIS00.0970.09015.2090.0100.0100.0000.0000.0000.000
162A162GLU-1-0.706-0.67113.076-0.127-0.1270.0000.0000.0000.000
163A163VAL0-0.019-0.02314.441-0.014-0.0140.0000.0000.0000.000
164A164VAL0-0.027-0.00211.137-0.090-0.0900.0000.0000.0000.000
165A165THR0-0.018-0.01112.4050.0630.0630.0000.0000.0000.000
166A166LEU00.0390.04014.130-0.017-0.0170.0000.0000.0000.000
167A167TRP00.0480.02714.598-0.001-0.0010.0000.0000.0000.000
168A168TYR0-0.029-0.02013.186-0.037-0.0370.0000.0000.0000.000
169A169ARG10.8150.89114.3420.2630.2630.0000.0000.0000.000
170A170ALA00.0400.02518.4380.0100.0100.0000.0000.0000.000
171A171PRO00.0180.01221.2140.0160.0160.0000.0000.0000.000
172A172GLU-1-0.698-0.81023.863-0.214-0.2140.0000.0000.0000.000
173A173ILE0-0.010-0.00819.3460.0130.0130.0000.0000.0000.000
174A174LEU0-0.0240.00921.3260.0130.0130.0000.0000.0000.000
175A175LEU0-0.0030.01924.8920.0130.0130.0000.0000.0000.000
176A176GLY00.0560.03026.2810.0080.0080.0000.0000.0000.000
177A177CYS0-0.041-0.00725.5100.0030.0030.0000.0000.0000.000
178A178LYS10.8700.94225.0360.1000.1000.0000.0000.0000.000
179A179TYR00.0250.05025.060-0.003-0.0030.0000.0000.0000.000
180A180TYR00.0500.04919.383-0.011-0.0110.0000.0000.0000.000
181A181SER00.003-0.00722.236-0.005-0.0050.0000.0000.0000.000
182A182THR00.028-0.01220.0960.0080.0080.0000.0000.0000.000
183A183ALA00.0550.07220.752-0.020-0.0200.0000.0000.0000.000
184A184VAL0-0.0190.00118.557-0.007-0.0070.0000.0000.0000.000
185A185ASP-1-0.697-0.81616.001-0.383-0.3830.0000.0000.0000.000
186A186ILE0-0.0370.00017.885-0.049-0.0490.0000.0000.0000.000
187A187TRP00.0730.05820.1860.0050.0050.0000.0000.0000.000
188A188SER0-0.010-0.00415.326-0.006-0.0060.0000.0000.0000.000
189A189LEU0-0.023-0.03215.696-0.045-0.0450.0000.0000.0000.000
190A190GLY00.0590.03317.698-0.016-0.0160.0000.0000.0000.000
191A191CYS0-0.095-0.04717.5420.0100.0100.0000.0000.0000.000
192A192ILE00.0240.01712.747-0.010-0.0100.0000.0000.0000.000
193A193PHE0-0.0110.00616.133-0.020-0.0200.0000.0000.0000.000
194A194ALA00.0310.00619.1650.0170.0170.0000.0000.0000.000
195A195GLU-1-0.689-0.70315.464-0.614-0.6140.0000.0000.0000.000
196A196MET0-0.034-0.01215.422-0.006-0.0060.0000.0000.0000.000
197A197VAL00.0130.03417.9260.0490.0490.0000.0000.0000.000
198A198THR00.0380.05721.0500.0420.0420.0000.0000.0000.000
199A199ARG10.8220.92617.9500.0890.0890.0000.0000.0000.000
200A200ARG10.8120.92418.9770.1680.1680.0000.0000.0000.000
201A201ALA00.0050.02417.259-0.014-0.0140.0000.0000.0000.000
202A202LEU00.0340.01319.0680.0470.0470.0000.0000.0000.000
203A203PHE00.0070.01620.8600.0400.0400.0000.0000.0000.000
204A204PRO00.0780.05820.146-0.026-0.0260.0000.0000.0000.000
205A205GLY00.0280.02720.7050.0360.0360.0000.0000.0000.000
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