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: J3L19

Calculation Name: 4FKS-AB-MD340-md1_14ns

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: 2022-09-05

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 2605
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -18314561.583701
FMO2-HF: Nuclear repulsion 18019721.047712
FMO2-HF: Total energy -294840.535989
FMO2-MP2: Total energy -295647.35671


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.
-130.587955-112.57420998.325248-35.472354-80.8666400.070533


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.
-174.143-178.465168.672-65.466-98.884-0.005
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 : -0.007 / q_NPA : 0.068
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].
1A1MET10.7730.88814.0780.0600.0600.0000.0000.0000.000
2A2GLU-1-0.630-0.60715.939-0.052-0.0520.0000.0000.0000.000
3A3ASN0-0.0050.04313.8480.0600.0600.0000.0000.0000.000
4A4PHE0-0.005-0.01210.727-0.041-0.0410.0000.0000.0000.000
5A5GLN00.0760.08412.8900.0440.0440.0000.0000.0000.000
6A6LYS10.8210.93111.255-0.310-0.3100.0000.0000.0000.000
7A7VAL00.0040.0328.6530.0660.0660.0000.0000.0000.000
8A8GLU-1-0.645-0.6684.5811.1141.372-0.001-0.011-0.2460.000
9A9LYS10.8810.9506.573-2.072-2.0720.0000.0000.0000.000
10A10ILE0-0.0230.0052.372-2.5451.1917.673-2.272-9.1370.015
11A11GLY00.0540.0233.411-5.456-3.4820.551-0.695-1.830-0.003
12A12GLU-1-0.734-0.7045.6631.2681.2680.0000.0000.0000.000
13A13GLY00.0200.0065.337-0.885-0.8850.0000.0000.0000.000
14A14THR00.003-0.0016.2880.3480.3480.0000.0000.0000.000
15A15TYR0-0.046-0.0186.462-0.063-0.0630.0000.0000.0000.000
16A16GLY00.0290.0198.0930.0630.0630.0000.0000.0000.000
17A17VAL0-0.036-0.0037.501-0.267-0.2670.0000.0000.0000.000
18A18VAL0-0.010-0.0192.897-2.058-0.8773.925-0.978-4.1280.002
19A19TYR0-0.015-0.0405.950-0.340-0.072-0.001-0.010-0.2570.000
20A20LYS10.8330.9364.5430.3710.723-0.001-0.017-0.3340.000
21A21ALA0-0.021-0.0206.3910.3500.3500.0000.0000.0000.000
22A22ARG10.8600.9149.2030.0380.0380.0000.0000.0000.000
23A23ASN0-0.0130.01311.0400.1870.1870.0000.0000.0000.000
24A24LYS10.8480.93212.8600.0750.0750.0000.0000.0000.000
25A25LEU0-0.0350.00616.4390.0260.0260.0000.0000.0000.000
26A26THR00.0040.00313.5900.0530.0530.0000.0000.0000.000
27A27GLY00.1150.09815.6320.0000.0000.0000.0000.0000.000
28A28GLU-1-0.672-0.59710.282-0.833-0.8330.0000.0000.0000.000
29A29VAL0-0.032-0.0137.1850.0330.0330.0000.0000.0000.000
30A30VAL0-0.054-0.0455.882-0.089-0.0890.0000.0000.0000.000
31A31ALA00.0340.0332.687-1.2840.4021.436-0.841-2.2800.007
32A32LEU0-0.023-0.0174.780-1.150-0.809-0.001-0.021-0.3190.000
33A33LYS10.8150.9031.939-19.662-23.58012.819-3.444-5.4580.038
34A34LYS10.8370.9517.008-0.407-0.4070.0000.0000.0000.000
35A35ILE00.0260.0226.5770.3750.3750.0000.0000.0000.000
36A36ARG10.8150.90410.043-0.225-0.2250.0000.0000.0000.000
37A37LEU00.0160.00911.978-0.001-0.0010.0000.0000.0000.000
38A38ASP-1-0.733-0.74314.821-0.037-0.0370.0000.0000.0000.000
39A39THR00.1140.05217.2800.0190.0190.0000.0000.0000.000
40A40GLU-1-0.697-0.62519.2460.0280.0280.0000.0000.0000.000
41A41THR00.0200.03320.0100.0050.0050.0000.0000.0000.000
42A42GLU-1-0.681-0.67717.1290.1170.1170.0000.0000.0000.000
43A43GLY00.1030.06816.5280.0160.0160.0000.0000.0000.000
44A44VAL0-0.0460.03113.6340.0150.0150.0000.0000.0000.000
45A45PRO00.0510.03416.887-0.020-0.0200.0000.0000.0000.000
46A46SER00.1060.05417.2030.0080.0080.0000.0000.0000.000
47A47THR0-0.0290.03217.895-0.018-0.0180.0000.0000.0000.000
48A48ALA0-0.0160.00113.328-0.020-0.0200.0000.0000.0000.000
49A49ILE00.019-0.00113.209-0.006-0.0060.0000.0000.0000.000
50A50ARG10.8400.94514.5710.1270.1270.0000.0000.0000.000
51A51GLU-1-0.736-0.80211.779-0.315-0.3150.0000.0000.0000.000
52A52ILE0-0.034-0.0228.407-0.024-0.0240.0000.0000.0000.000
53A53SER00.011-0.00310.927-0.147-0.1470.0000.0000.0000.000
54A54LEU00.0200.02512.175-0.059-0.0590.0000.0000.0000.000
55A55LEU00.003-0.0015.918-0.047-0.0470.0000.0000.0000.000
56A56LYS10.7980.92710.6370.5860.5860.0000.0000.0000.000
57A57GLU-1-0.693-0.65513.061-0.388-0.3880.0000.0000.0000.000
58A58LEU00.0400.08810.3620.0680.0680.0000.0000.0000.000
59A59ASN0-0.015-0.00211.565-0.395-0.3950.0000.0000.0000.000
60A60HIS00.0420.05711.4670.0640.0640.0000.0000.0000.000
61A61PRO00.0550.05911.008-0.262-0.2620.0000.0000.0000.000
62A62ASN00.0310.03510.926-0.030-0.0300.0000.0000.0000.000
63A63ILE00.0060.0177.527-0.038-0.0380.0000.0000.0000.000
64A64VAL00.0040.0112.457-1.650-0.2811.299-0.545-2.1230.000
65A65LYS10.8870.9894.8480.8771.032-0.001-0.005-0.1490.000
66A66LEU00.0600.0435.190-1.434-1.373-0.001-0.005-0.0550.000
67A67LEU0-0.0550.0046.7900.4700.4700.0000.0000.0000.000
68A68ASP-1-0.644-0.6628.566-0.355-0.3550.0000.0000.0000.000
69A69VAL00.0190.0459.225-0.098-0.0980.0000.0000.0000.000
70A70ILE0-0.0150.03011.5390.0400.0400.0000.0000.0000.000
71A71HIS00.0130.00113.7510.0790.0790.0000.0000.0000.000
72A72THR00.0210.03316.0170.0020.0020.0000.0000.0000.000
73A73GLU-1-0.700-0.69718.7960.0200.0200.0000.0000.0000.000
74A74ASN00.0230.05218.9170.0370.0370.0000.0000.0000.000
75A75LYS10.8790.96916.343-0.029-0.0290.0000.0000.0000.000
76A76LEU00.0190.04310.767-0.038-0.0380.0000.0000.0000.000
77A77TYR0-0.053-0.0669.9210.1420.1420.0000.0000.0000.000
78A78LEU0-0.0130.0005.968-0.134-0.1340.0000.0000.0000.000
79A79VAL00.008-0.0046.2450.1900.1900.0000.0000.0000.000
80A80PHE00.008-0.0082.206-5.321-2.8105.096-1.767-5.841-0.016
81A81GLU-1-0.663-0.7024.138-2.499-1.5400.000-0.475-0.485-0.002
82A82PHE0-0.001-0.0011.869-20.010-17.94810.939-6.244-6.758-0.026
83A83LEU00.0200.0301.842-6.481-11.0039.782-1.569-3.6910.025
84A84HIS00.004-0.0052.006-19.719-16.8228.004-4.218-6.682-0.040
85A85GLN00.0060.0021.697-20.301-23.91123.754-8.867-11.277-0.058
86A86ASP-1-0.676-0.7602.341-13.068-9.9252.248-0.186-5.204-0.023
87A87LEU00.020-0.0023.8342.2432.5220.017-0.020-0.2760.000
88A88LYS10.8250.9326.6511.4751.4750.0000.0000.0000.000
89A89LYS10.8510.9152.241-5.036-4.4862.689-0.662-2.5760.001
90A90PHE00.0640.0476.6280.4670.4670.0000.0000.0000.000
91A91MET00.0330.0389.5760.1060.1060.0000.0000.0000.000
92A92ASP-1-0.641-0.62410.0650.2790.2790.0000.0000.0000.000
93A93ALA00.0400.0469.1630.0860.0860.0000.0000.0000.000
94A94SER0-0.051-0.03311.1460.1120.1120.0000.0000.0000.000
95A95ALA00.0520.04914.601-0.070-0.0700.0000.0000.0000.000
96A96LEU0-0.0040.05116.594-0.021-0.0210.0000.0000.0000.000
97A97THR00.0060.03215.624-0.040-0.0400.0000.0000.0000.000
98A98GLY00.0360.06717.839-0.007-0.0070.0000.0000.0000.000
99A99ILE0-0.0040.01715.3740.0310.0310.0000.0000.0000.000
100A100PRO0-0.0040.01918.764-0.021-0.0210.0000.0000.0000.000
101A101LEU00.0380.00920.840-0.056-0.0560.0000.0000.0000.000
102A102PRO00.0340.02822.259-0.049-0.0490.0000.0000.0000.000
103A103LEU00.016-0.00116.159-0.053-0.0530.0000.0000.0000.000
104A104ILE0-0.029-0.00717.869-0.120-0.1200.0000.0000.0000.000
105A105LYS10.8440.92918.5640.2240.2240.0000.0000.0000.000
106A106SER0-0.007-0.02317.501-0.041-0.0410.0000.0000.0000.000
107A107TYR00.0160.01011.707-0.163-0.1630.0000.0000.0000.000
108A108LEU00.0090.02115.638-0.093-0.0930.0000.0000.0000.000
109A109PHE00.0440.02918.030-0.023-0.0230.0000.0000.0000.000
110A110GLN00.008-0.00714.104-0.179-0.1790.0000.0000.0000.000
111A111LEU0-0.025-0.01212.185-0.072-0.0720.0000.0000.0000.000
112A112LEU0-0.046-0.02315.7800.0290.0290.0000.0000.0000.000
113A113GLN00.0190.04716.973-0.029-0.0290.0000.0000.0000.000
114A114GLY00.0260.01313.6490.0090.0090.0000.0000.0000.000
115A115LEU0-0.020-0.02014.5230.0500.0500.0000.0000.0000.000
116A116ALA00.0660.03215.8850.0590.0590.0000.0000.0000.000
117A117PHE00.0000.04314.9310.0560.0560.0000.0000.0000.000
118A118CYS0-0.0470.01412.8730.0230.0230.0000.0000.0000.000
119A119HIS00.0510.02515.4150.0650.0650.0000.0000.0000.000
120A120SER0-0.016-0.00818.7450.0610.0610.0000.0000.0000.000
121A121HIS00.0630.10215.8310.0240.0240.0000.0000.0000.000
122A122ARG10.7890.88618.5590.3520.3520.0000.0000.0000.000
123A123VAL0-0.0230.02114.6480.0350.0350.0000.0000.0000.000
124A124LEU0-0.003-0.01415.144-0.042-0.0420.0000.0000.0000.000
125A125HIS00.004-0.0237.3700.0360.0360.0000.0000.0000.000
126A126ARG10.8370.91211.7420.3360.3360.0000.0000.0000.000
127A127ASP-1-0.659-0.7098.570-0.738-0.7380.0000.0000.0000.000
128A128LEU00.0200.0589.214-0.172-0.1720.0000.0000.0000.000
129A129LYS10.8340.9057.8561.4931.4930.0000.0000.0000.000
130A130PRO00.0530.0348.202-0.437-0.4370.0000.0000.0000.000
131A131GLN0-0.023-0.0146.443-0.964-0.9640.0000.0000.0000.000
132A132ASN0-0.095-0.0384.075-2.952-2.4330.007-0.103-0.4240.000
133A133LEU00.0040.0104.9510.9921.136-0.001-0.010-0.1340.000
134A134LEU0-0.016-0.0122.697-6.033-3.8797.334-1.465-8.0230.000
135A135ILE00.0600.0345.3971.6161.6160.0000.0000.0000.000
136A136ASN00.013-0.0166.175-0.789-0.7890.0000.0000.0000.000
137A137THR00.0800.0577.6000.0110.0110.0000.0000.0000.000
138A138GLU-1-0.722-0.6559.8430.0340.0340.0000.0000.0000.000
139A139GLY00.0350.03112.8730.1230.1230.0000.0000.0000.000
140A140ALA0-0.0230.0239.9940.0000.0000.0000.0000.0000.000
141A141ILE0-0.0080.0009.359-0.207-0.2070.0000.0000.0000.000
142A142LYS10.7990.9146.8342.1252.1250.0000.0000.0000.000
143A143LEU00.0060.0007.807-0.404-0.4040.0000.0000.0000.000
144A144ALA00.0620.0293.097-1.932-0.4130.660-0.487-1.6910.005
145A145ASP-1-0.735-0.7693.2700.4982.2030.095-0.507-1.2910.004
146A146PHE00.0770.0714.682-1.273-1.0320.002-0.047-0.1960.000
147A147GLY00.0700.0767.8910.0370.0370.0000.0000.0000.000
148A148LEU0-0.0020.0168.375-0.073-0.0730.0000.0000.0000.000
149A149ALA00.0590.03210.745-0.036-0.0360.0000.0000.0000.000
150A150ARG10.7540.86212.6860.2670.2670.0000.0000.0000.000
151A151ALA0-0.0020.02014.564-0.012-0.0120.0000.0000.0000.000
152A152PHE0-0.0060.03212.0100.0060.0060.0000.0000.0000.000
153A153GLY00.0390.05716.273-0.002-0.0020.0000.0000.0000.000
154A154VAL00.0600.03414.110-0.018-0.0180.0000.0000.0000.000
155A155PRO0-0.0530.01210.2110.0270.0270.0000.0000.0000.000
156A156VAL00.0300.00413.142-0.049-0.0490.0000.0000.0000.000
157A157ARG10.7390.87514.6670.1080.1080.0000.0000.0000.000
158A158THR00.0370.00411.165-0.019-0.0190.0000.0000.0000.000
159A159TYR0-0.035-0.04511.6330.0250.0250.0000.0000.0000.000
160A160THR00.0160.00514.537-0.007-0.0070.0000.0000.0000.000
161A161HIS00.0310.04716.5160.0150.0150.0000.0000.0000.000
162A162GLU-1-0.666-0.57015.582-0.008-0.0080.0000.0000.0000.000
163A163VAL00.0460.03215.156-0.035-0.0350.0000.0000.0000.000
164A164VAL0-0.0170.03110.721-0.034-0.0340.0000.0000.0000.000
165A165THR00.0070.01011.6910.0750.0750.0000.0000.0000.000
166A166LEU0-0.010-0.01313.627-0.037-0.0370.0000.0000.0000.000
167A167TRP0-0.0150.01315.367-0.009-0.0090.0000.0000.0000.000
168A168TYR0-0.015-0.04813.326-0.020-0.0200.0000.0000.0000.000
169A169ARG10.8230.91712.1580.4730.4730.0000.0000.0000.000
170A170ALA00.0420.02817.6540.0210.0210.0000.0000.0000.000
171A171PRO00.0260.00520.5270.0170.0170.0000.0000.0000.000
172A172GLU-1-0.744-0.82622.182-0.288-0.2880.0000.0000.0000.000
173A173ILE00.0090.01417.5230.0190.0190.0000.0000.0000.000
174A174LEU00.0360.02220.1840.0210.0210.0000.0000.0000.000
175A175LEU0-0.0140.01823.3760.0200.0200.0000.0000.0000.000
176A176GLY00.0390.01524.8310.0130.0130.0000.0000.0000.000
177A177CYS0-0.0480.00724.4360.0040.0040.0000.0000.0000.000
178A178LYS10.7930.88721.5670.1610.1610.0000.0000.0000.000
179A179TYR00.0200.05822.875-0.001-0.0010.0000.0000.0000.000
180A180TYR00.003-0.01218.209-0.009-0.0090.0000.0000.0000.000
181A181SER0-0.009-0.02322.505-0.008-0.0080.0000.0000.0000.000
182A182THR00.016-0.05519.3760.0020.0020.0000.0000.0000.000
183A183ALA0-0.0140.00119.604-0.035-0.0350.0000.0000.0000.000
184A184VAL00.0320.03216.784-0.010-0.0100.0000.0000.0000.000
185A185ASP-1-0.713-0.77014.566-0.577-0.5770.0000.0000.0000.000
186A186ILE0-0.068-0.01216.538-0.071-0.0710.0000.0000.0000.000
187A187TRP00.0830.04518.688-0.011-0.0110.0000.0000.0000.000
188A188SER00.0160.02214.001-0.002-0.0020.0000.0000.0000.000
189A189LEU0-0.020-0.01915.260-0.060-0.0600.0000.0000.0000.000
190A190GLY00.0450.01416.344-0.014-0.0140.0000.0000.0000.000
191A191CYS0-0.068-0.01616.7160.0410.0410.0000.0000.0000.000
192A192ILE0-0.011-0.00312.5480.0040.0040.0000.0000.0000.000
193A193PHE0-0.0130.01316.4560.0380.0380.0000.0000.0000.000
194A194ALA00.0690.01719.3590.0480.0480.0000.0000.0000.000
195A195GLU-1-0.641-0.64015.299-0.508-0.5080.0000.0000.0000.000
196A196MET0-0.0270.02213.7800.0710.0710.0000.0000.0000.000
197A197VAL0-0.0130.03818.2640.0630.0630.0000.0000.0000.000
198A198THR00.0640.02820.8620.0400.0400.0000.0000.0000.000
199A199ARG10.8110.88918.3380.0800.0800.0000.0000.0000.000
200A200ARG10.8340.95418.4770.1650.1650.0000.0000.0000.000
201A201ALA00.0480.06117.559-0.020-0.0200.0000.0000.0000.000
202A202LEU00.0440.05019.3110.0520.0520.0000.0000.0000.000
203A203PHE00.0370.04820.4170.0460.0460.0000.0000.0000.000
204A204PRO00.0420.03320.155-0.031-0.0310.0000.0000.0000.000
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