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: J3LZ9

Calculation Name: 4FKS-AB-MD340-md3_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: 2022-09-07

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 2696
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -18957174.107788
FMO2-HF: Nuclear repulsion 18655415.601617
FMO2-HF: Total energy -301758.506171
FMO2-MP2: Total energy -302583.417011


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.
-105.330889-80.55785170.305563-28.667328-66.411273-0.032229


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.
-152.821-150.883145.031-60.857-86.110.039
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 : 0.040 / 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].
1A1MET10.72815.3350.2430.2430.0000.0000.0000.000
2A2GLU-1-0.61918.159-0.112-0.1120.0000.0000.0000.000
3A3ASN00.04014.6420.0690.0690.0000.0000.0000.000
4A4PHE00.05010.764-0.020-0.0200.0000.0000.0000.000
5A5GLN00.00311.6040.0040.0040.0000.0000.0000.000
6A6LYS10.93810.9820.0760.0760.0000.0000.0000.000
7A7VAL0-0.0139.3370.0540.0540.0000.0000.0000.000
8A8GLU-1-0.6824.7772.7572.937-0.001-0.005-0.1750.000
9A9LYS10.8525.2620.2920.2920.0000.0000.0000.000
10A10ILE0-0.0102.478-5.742-1.0483.123-1.564-6.2530.010
11A11GLY00.0813.300-0.7371.1940.116-0.580-1.467-0.004
12A12GLU-1-0.6325.551-0.025-0.0250.0000.0000.0000.000
13A13GLY00.0074.932-1.671-1.621-0.001-0.012-0.0380.000
14A14THR00.0695.9040.3470.3470.0000.0000.0000.000
15A15TYR00.0218.0090.0700.0700.0000.0000.0000.000
16A16GLY00.0608.1790.1150.1150.0000.0000.0000.000
17A17VAL0-0.0237.082-0.287-0.2870.0000.0000.0000.000
18A18VAL0-0.0302.956-1.805-0.1762.745-0.829-3.5450.001
19A19TYR0-0.0056.124-1.157-0.914-0.001-0.012-0.2300.000
20A20LYS10.8715.4331.8101.8100.0000.0000.0000.000
21A21ALA0-0.0106.8250.0370.0370.0000.0000.0000.000
22A22ARG10.8798.8670.2300.2300.0000.0000.0000.000
23A23ASN00.00511.6380.0690.0690.0000.0000.0000.000
24A24LYS10.80113.1990.1630.1630.0000.0000.0000.000
25A25LEU0-0.00816.7530.0490.0490.0000.0000.0000.000
26A26THR00.06815.2990.0420.0420.0000.0000.0000.000
27A27GLY00.10815.8840.0410.0410.0000.0000.0000.000
28A28GLU-1-0.65810.943-0.572-0.5720.0000.0000.0000.000
29A29VAL0-0.0426.564-0.017-0.0170.0000.0000.0000.000
30A30VAL00.0085.866-0.197-0.1970.0000.0000.0000.000
31A31ALA00.0062.507-0.8670.6292.257-1.096-2.6570.006
32A32LEU0-0.0244.477-1.282-0.9090.000-0.034-0.3390.000
33A33LYS10.8151.902-18.568-21.59312.353-3.828-5.5010.043
34A34LYS10.8176.649-0.110-0.1100.0000.0000.0000.000
35A35ILE0-0.0307.5900.2150.2150.0000.0000.0000.000
36A36ARG10.91410.8580.0190.0190.0000.0000.0000.000
37A37LEU0-0.01313.8410.0060.0060.0000.0000.0000.000
38A38ASP-1-0.62417.433-0.063-0.0630.0000.0000.0000.000
39A39THR00.07020.982-0.003-0.0030.0000.0000.0000.000
40A40GLU-1-0.63924.437-0.060-0.0600.0000.0000.0000.000
41A41THR0-0.01819.238-0.002-0.0020.0000.0000.0000.000
42A42GLU-1-0.73022.706-0.074-0.0740.0000.0000.0000.000
43A43GLY00.09521.840-0.003-0.0030.0000.0000.0000.000
44A44VAL00.03418.7290.0060.0060.0000.0000.0000.000
45A45PRO00.02215.4810.0020.0020.0000.0000.0000.000
46A46SER00.00118.596-0.010-0.0100.0000.0000.0000.000
47A47THR00.01520.828-0.003-0.0030.0000.0000.0000.000
48A48ALA0-0.01516.1910.0030.0030.0000.0000.0000.000
49A49ILE00.00415.224-0.005-0.0050.0000.0000.0000.000
50A50ARG10.84415.1820.2170.2170.0000.0000.0000.000
51A51GLU-1-0.65914.593-0.245-0.2450.0000.0000.0000.000
52A52ILE00.03310.9570.0230.0230.0000.0000.0000.000
53A53SER0-0.00510.421-0.039-0.0390.0000.0000.0000.000
54A54LEU0-0.00612.019-0.098-0.0980.0000.0000.0000.000
55A55LEU00.0255.649-0.026-0.0260.0000.0000.0000.000
56A56LYS10.7949.8250.5480.5480.0000.0000.0000.000
57A57GLU-1-0.65711.736-0.374-0.3740.0000.0000.0000.000
58A58LEU00.02811.4200.0470.0470.0000.0000.0000.000
59A59ASN00.04812.214-0.197-0.1970.0000.0000.0000.000
60A60HIS00.04212.469-0.003-0.0030.0000.0000.0000.000
61A61PRO00.00211.486-0.152-0.1520.0000.0000.0000.000
62A62ASN0-0.03510.931-0.091-0.0910.0000.0000.0000.000
63A63ILE0-0.0318.8570.0970.0970.0000.0000.0000.000
64A64VAL00.0092.371-1.548-0.6101.295-0.552-1.6810.005
65A65LYS10.8015.7331.3171.3170.0000.0000.0000.000
66A66LEU0-0.0605.721-0.898-0.8980.0000.0000.0000.000
67A67LEU0-0.0047.3270.3060.3060.0000.0000.0000.000
68A68ASP-1-0.6479.383-0.259-0.2590.0000.0000.0000.000
69A69VAL00.0399.833-0.067-0.0670.0000.0000.0000.000
70A70ILE0-0.01711.8640.0340.0340.0000.0000.0000.000
71A71HIS00.04913.6970.0390.0390.0000.0000.0000.000
72A72THR0-0.01816.4980.0110.0110.0000.0000.0000.000
73A73GLU-1-0.65318.188-0.092-0.0920.0000.0000.0000.000
74A74ASN00.02219.5550.0110.0110.0000.0000.0000.000
75A75LYS10.77315.9740.0930.0930.0000.0000.0000.000
76A76LEU00.02211.667-0.032-0.0320.0000.0000.0000.000
77A77TYR0-0.0169.8430.0870.0870.0000.0000.0000.000
78A78LEU0-0.0386.377-0.123-0.1230.0000.0000.0000.000
79A79VAL0-0.0036.2960.1670.1670.0000.0000.0000.000
80A80PHE00.0512.362-3.172-0.7781.657-0.984-3.068-0.005
81A81GLU-1-0.6563.893-2.663-1.4460.000-0.540-0.677-0.002
82A82PHE00.0211.810-21.069-19.91015.143-7.760-8.543-0.041
83A83LEU0-0.0491.823-7.220-11.79812.003-2.662-4.7630.030
84A84HIS0-0.0102.064-9.847-8.8135.234-2.094-4.174-0.021
85A85GLN00.0722.381-13.738-8.6106.704-3.520-8.3110.012
86A86ASP-1-0.7402.676-14.625-11.3000.935-0.230-4.030-0.014
87A87LEU00.0034.2511.5341.7780.001-0.025-0.2200.000
88A88LYS10.8137.0560.3210.3210.0000.0000.0000.000
89A89LYS10.8382.547-10.509-9.0552.936-0.807-3.5830.009
90A90PHE00.0535.4011.4141.4140.0000.0000.0000.000
91A91MET0-0.0057.4680.2070.2070.0000.0000.0000.000
92A92ASP-1-0.7028.0662.2672.2670.0000.0000.0000.000
93A93ALA00.0906.899-0.131-0.1310.0000.0000.0000.000
94A94SER00.0119.022-0.298-0.2980.0000.0000.0000.000
95A95ALA00.01612.265-0.150-0.1500.0000.0000.0000.000
96A96LEU00.03114.532-0.108-0.1080.0000.0000.0000.000
97A97THR0-0.01916.171-0.097-0.0970.0000.0000.0000.000
98A98GLY00.06016.369-0.078-0.0780.0000.0000.0000.000
99A99ILE00.00814.4420.0270.0270.0000.0000.0000.000
100A100PRO00.04517.459-0.022-0.0220.0000.0000.0000.000
101A101LEU00.01420.437-0.045-0.0450.0000.0000.0000.000
102A102PRO00.00322.570-0.034-0.0340.0000.0000.0000.000
103A103LEU0-0.01615.343-0.042-0.0420.0000.0000.0000.000
104A104ILE00.02118.085-0.081-0.0810.0000.0000.0000.000
105A105LYS10.79519.1990.1160.1160.0000.0000.0000.000
106A106SER0-0.03217.868-0.026-0.0260.0000.0000.0000.000
107A107TYR00.01812.675-0.010-0.0100.0000.0000.0000.000
108A108LEU00.02016.768-0.055-0.0550.0000.0000.0000.000
109A109PHE00.03618.878-0.018-0.0180.0000.0000.0000.000
110A110GLN00.02614.927-0.127-0.1270.0000.0000.0000.000
111A111LEU0-0.00912.317-0.030-0.0300.0000.0000.0000.000
112A112LEU0-0.00315.5590.0200.0200.0000.0000.0000.000
113A113GLN00.01317.6120.0140.0140.0000.0000.0000.000
114A114GLY00.01813.7540.0010.0010.0000.0000.0000.000
115A115LEU0-0.00214.7000.0370.0370.0000.0000.0000.000
116A116ALA00.06015.9220.0400.0400.0000.0000.0000.000
117A117PHE0-0.01015.1780.0250.0250.0000.0000.0000.000
118A118CYS0-0.02213.5590.0250.0250.0000.0000.0000.000
119A119HIS00.05716.2930.0340.0340.0000.0000.0000.000
120A120SER00.00919.5990.0380.0380.0000.0000.0000.000
121A121HIS0-0.04016.6970.0220.0220.0000.0000.0000.000
122A122ARG10.80019.4110.2670.2670.0000.0000.0000.000
123A123VAL0-0.01614.9130.0210.0210.0000.0000.0000.000
124A124LEU00.00016.976-0.024-0.0240.0000.0000.0000.000
125A125HIS0-0.0378.776-0.037-0.0370.0000.0000.0000.000
126A126ARG10.83213.5380.2060.2060.0000.0000.0000.000
127A127ASP-1-0.70310.151-0.309-0.3090.0000.0000.0000.000
128A128LEU0-0.01410.404-0.076-0.0760.0000.0000.0000.000
129A129LYS10.8568.3850.6610.6610.0000.0000.0000.000
130A130PRO00.0668.309-0.166-0.1660.0000.0000.0000.000
131A131GLN00.0644.423-0.276-0.103-0.001-0.009-0.1630.000
132A132ASN0-0.0693.521-2.828-2.2090.013-0.208-0.424-0.001
133A133LEU0-0.0024.9850.6500.835-0.001-0.007-0.1760.000
134A134LEU00.0052.685-4.839-2.0283.743-1.055-5.4980.002
135A135ILE00.0006.4730.6230.6230.0000.0000.0000.000
136A136ASN0-0.0446.159-0.656-0.6560.0000.0000.0000.000
137A137THR00.0948.0890.2210.2210.0000.0000.0000.000
138A138GLU-1-0.64910.747-0.502-0.5020.0000.0000.0000.000
139A139GLY00.07912.4170.1560.1560.0000.0000.0000.000
140A140ALA00.01210.7230.0870.0870.0000.0000.0000.000
141A141ILE00.01210.774-0.094-0.0940.0000.0000.0000.000
142A142LYS10.7786.9052.1802.1800.0000.0000.0000.000
143A143LEU00.0278.399-0.092-0.0920.0000.0000.0000.000
144A144ALA00.0243.404-1.006-0.3270.049-0.190-0.5380.001
145A145ASP-1-0.7134.2063.8974.3180.003-0.065-0.3590.000
146A146PHE00.0596.557-0.314-0.3140.0000.0000.0000.000
147A147GLY00.0379.689-0.045-0.0450.0000.0000.0000.000
148A148LEU0-0.0127.798-0.002-0.0020.0000.0000.0000.000
149A149ALA00.00111.789-0.033-0.0330.0000.0000.0000.000
150A150ARG10.81514.2110.1200.1200.0000.0000.0000.000
151A151ALA00.03914.020-0.015-0.0150.0000.0000.0000.000
152A152PHE00.01611.996-0.006-0.0060.0000.0000.0000.000
153A153GLY00.06616.716-0.005-0.0050.0000.0000.0000.000
154A154VAL00.00114.9900.0150.0150.0000.0000.0000.000
155A155PRO0-0.04611.414-0.001-0.0010.0000.0000.0000.000
156A156VAL00.02214.626-0.033-0.0330.0000.0000.0000.000
157A157ARG10.80315.9570.0810.0810.0000.0000.0000.000
158A158THR00.02111.5770.0210.0210.0000.0000.0000.000
159A159TYR0-0.00310.0440.0330.0330.0000.0000.0000.000
160A160THR0-0.02913.9530.0050.0050.0000.0000.0000.000
161A161HIS00.00016.1890.0170.0170.0000.0000.0000.000
162A162GLU-1-0.66014.913-0.065-0.0650.0000.0000.0000.000
163A163VAL00.01916.107-0.019-0.0190.0000.0000.0000.000
164A164VAL0-0.02911.721-0.043-0.0430.0000.0000.0000.000
165A165THR00.01013.5050.0320.0320.0000.0000.0000.000
166A166LEU00.00214.917-0.025-0.0250.0000.0000.0000.000
167A167TRP0-0.04415.376-0.031-0.0310.0000.0000.0000.000
168A168TYR0-0.01113.4030.0070.0070.0000.0000.0000.000
169A169ARG10.81314.7590.2370.2370.0000.0000.0000.000
170A170ALA00.06718.5100.0090.0090.0000.0000.0000.000
171A171PRO00.00721.3210.0080.0080.0000.0000.0000.000
172A172GLU-1-0.71523.434-0.155-0.1550.0000.0000.0000.000
173A173ILE00.00819.3210.0080.0080.0000.0000.0000.000
174A174LEU00.00121.6030.0090.0090.0000.0000.0000.000
175A175LEU00.01824.8600.0120.0120.0000.0000.0000.000
176A176GLY00.05726.6480.0060.0060.0000.0000.0000.000
177A177CYS0-0.04626.1670.0010.0010.0000.0000.0000.000
178A178LYS10.82924.4570.0900.0900.0000.0000.0000.000
179A179TYR00.04324.280-0.006-0.0060.0000.0000.0000.000
180A180TYR00.01520.327-0.006-0.0060.0000.0000.0000.000
181A181SER00.04024.119-0.008-0.0080.0000.0000.0000.000
182A182THR00.04220.2110.0030.0030.0000.0000.0000.000
183A183ALA00.00320.924-0.018-0.0180.0000.0000.0000.000
184A184VAL0-0.00618.228-0.009-0.0090.0000.0000.0000.000
185A185ASP-1-0.70315.813-0.292-0.2920.0000.0000.0000.000
186A186ILE0-0.07417.145-0.035-0.0350.0000.0000.0000.000
187A187TRP00.06319.388-0.001-0.0010.0000.0000.0000.000
188A188SER00.03814.7670.0100.0100.0000.0000.0000.000
189A189LEU0-0.02114.853-0.029-0.0290.0000.0000.0000.000
190A190GLY00.02116.598-0.004-0.0040.0000.0000.0000.000
191A191CYS0-0.00417.3650.0270.0270.0000.0000.0000.000
192A192ILE0-0.03312.2850.0130.0130.0000.0000.0000.000
193A193PHE0-0.02316.2570.0270.0270.0000.0000.0000.000
194A194ALA00.07719.3880.0350.0350.0000.0000.0000.000
195A195GLU-1-0.68613.808-0.270-0.2700.0000.0000.0000.000
196A196MET0-0.08314.7180.0640.0640.0000.0000.0000.000
197A197VAL00.01317.9350.0480.0480.0000.0000.0000.000
198A198THR00.00220.6320.0380.0380.0000.0000.0000.000
199A199ARG10.77817.094-0.172-0.1720.0000.0000.0000.000
200A200ARG10.80816.177-0.082-0.0820.0000.0000.0000.000
201A201ALA00.01716.951-0.023-0.0230.0000.0000.0000.000
202A202LEU0-0.00118.6010.0400.0400.0000.0000.0000.000
203A203PHE00.04120.3360.0360.0360.0000.0000.0000.000
204A204PRO00.04919.679-0.029-0.0290.0000.0000.0000.000
205A205GLY00.06320.7240.0330.0330.0000.0000.0000.000
206A206ASP-1-0.67320.278-0.074-0.0740.0000.0000.0000.000
207A207SER00.04622.0070.0030.0030.0000.0000.0000.000
208A208GLU-1-0.61722.822-0.093-0.0930.0000.0000.0000.000
209A209ILE0-0.02323.7010.0010.0010.0000.0000.0000.000
210A210ASP-1-0.69524.769-0.041-0.0410.0000.0000.0000.000
211A211GLN0-0.00420.4560.0100.0100.0000.0000.0000.000
212A212LEU00.02823.519-0.004-0.0040.0000.0000.0000.000
213A213PHE00.02526.2850.0030.0030.0000.0000.0000.000
214A214ARG10.77623.9370.0220.0220.0000.0000.0000.000
215A215ILE00.00422.9140.0060.0060.0000.0000.0000.000
216A216PHE00.07926.4350.0040.0040.0000.0000.0000.000
217A217ARG10.87628.9400.0030.0030.0000.0000.0000.000
218A218THR0-0.01825.5050.0140.0140.0000.0000.0000.000
219A219LEU0-0.05326.943-0.003-0.0030.0000.0000.0000.000
220A220GLY00.07330.0850.0010.0010.0000.0000.0000.000
221A221THR0-0.00631.551-0.007-0.0070.0000.0000.0000.000
222A222PRO00.03231.9340.0010.0010.0000.0000.0000.000
223A223ASP-1-0.69233.815-0.048-0.0480.0000.0000.0000.000
224A224GLU-1-0.59336.725-0.058-0.0580.0000.0000.0000.000
225A225VAL0-0.03437.196-0.004-0.0040.0000.0000.0000.000
226A226VAL00.03433.174-0.004-0.0040.0000.0000.0000.000
227A227TRP0-0.01528.744-0.009-0.0090.0000.0000.0000.000
228A228PRO00.09234.9240.0030.0030.0000.0000.0000.000
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