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: 1476Z

Calculation Name: 4FKQ-AB-MD334-md5_22ns

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: 4-[(2z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide

ligand 3-letter code: 42K

PDB ID: 4FKQ

Chain ID: AB

ChEMBL ID: CHEMBL301

UniProt ID: P24941

Base Structure: MD

Registration Date: 2022-08-18

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 2656
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -18563806.818669
FMO2-HF: Nuclear repulsion 18265551.868386
FMO2-HF: Total energy -298254.950283
FMO2-MP2: Total energy -299071.504954


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.
-120.037978-111.79756097.447092-39.151266-66.5362440.156528


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.
-181.231-186.009161.038-66.254-90.008-0.108
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 : -0.109 / 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].
1A1MET10.68415.1780.2670.2670.0000.0000.0000.000
2A2GLU-1-0.57217.267-0.043-0.0430.0000.0000.0000.000
3A3ASN00.03413.7570.1900.1900.0000.0000.0000.000
4A4PHE00.04310.381-0.035-0.0350.0000.0000.0000.000
5A5GLN00.06911.3570.1430.1430.0000.0000.0000.000
6A6LYS10.86810.725-1.997-1.9970.0000.0000.0000.000
7A7VAL0-0.05910.166-0.226-0.2260.0000.0000.0000.000
8A8GLU-1-0.6377.5283.8073.8070.0000.0000.0000.000
9A9LYS10.7977.080-8.586-8.5860.0000.0000.0000.000
10A10ILE0-0.0232.669-4.2380.0872.478-1.436-5.3680.014
11A11GLY00.0563.3203.3016.1950.952-1.145-2.701-0.010
12A12GLU-1-0.7115.0482.2112.4060.000-0.024-0.1710.000
13A13GLY00.0366.5301.5701.5700.0000.0000.0000.000
14A14THR0-0.0297.503-0.597-0.5970.0000.0000.0000.000
15A15TYR0-0.0026.949-0.526-0.5260.0000.0000.0000.000
16A16GLY00.0457.950-0.493-0.4930.0000.0000.0000.000
17A17VAL0-0.0317.6521.3831.3830.0000.0000.0000.000
18A18VAL00.0163.179-3.913-1.7790.439-0.556-2.0170.005
19A19TYR0-0.0166.3571.5991.5990.0000.0000.0000.000
20A20LYS10.8845.593-1.977-1.9770.0000.0000.0000.000
21A21ALA0-0.0126.456-0.227-0.2270.0000.0000.0000.000
22A22ARG10.8778.698-0.425-0.4250.0000.0000.0000.000
23A23ASN00.01611.1760.1160.1160.0000.0000.0000.000
24A24LYS10.82212.687-0.085-0.0850.0000.0000.0000.000
25A25LEU00.01215.8510.0750.0750.0000.0000.0000.000
26A26THR00.01614.8490.0640.0640.0000.0000.0000.000
27A27GLY00.05315.5680.0710.0710.0000.0000.0000.000
28A28GLU-1-0.64411.164-1.199-1.1990.0000.0000.0000.000
29A29VAL00.0016.7590.0020.0020.0000.0000.0000.000
30A30VAL0-0.0085.900-0.566-0.5660.0000.0000.0000.000
31A31ALA00.0012.4270.4721.8552.000-1.004-2.3790.007
32A32LEU0-0.0074.540-2.677-2.287-0.001-0.025-0.3650.000
33A33LYS10.8152.8437.4729.0160.105-0.427-1.2220.002
34A34LYS10.8207.026-1.742-1.7420.0000.0000.0000.000
35A35ILE0-0.0507.206-0.093-0.0930.0000.0000.0000.000
36A36ARG10.84810.422-0.602-0.6020.0000.0000.0000.000
37A37LEU00.04912.872-0.239-0.2390.0000.0000.0000.000
38A38ASP-1-0.65715.5100.3390.3390.0000.0000.0000.000
39A39THR00.01218.684-0.026-0.0260.0000.0000.0000.000
40A40GLU-1-0.67420.985-0.039-0.0390.0000.0000.0000.000
41A41THR00.02423.5620.0500.0500.0000.0000.0000.000
42A42GLU-1-0.64622.0630.4550.4550.0000.0000.0000.000
43A43GLY00.04521.1040.0450.0450.0000.0000.0000.000
44A44VAL0-0.02116.556-0.044-0.0440.0000.0000.0000.000
45A45PRO00.07919.912-0.001-0.0010.0000.0000.0000.000
46A46SER0-0.02920.050-0.103-0.1030.0000.0000.0000.000
47A47THR0-0.00520.720-0.039-0.0390.0000.0000.0000.000
48A48ALA0-0.01716.050-0.105-0.1050.0000.0000.0000.000
49A49ILE00.04814.396-0.216-0.2160.0000.0000.0000.000
50A50ARG10.81515.0490.5860.5860.0000.0000.0000.000
51A51GLU-1-0.67216.186-1.101-1.1010.0000.0000.0000.000
52A52ILE00.0358.674-0.168-0.1680.0000.0000.0000.000
53A53SER00.01311.443-0.399-0.3990.0000.0000.0000.000
54A54LEU00.00113.355-0.152-0.1520.0000.0000.0000.000
55A55LEU00.0285.8940.0460.0460.0000.0000.0000.000
56A56LYS10.83110.2501.3541.3540.0000.0000.0000.000
57A57GLU-1-0.69212.334-1.588-1.5880.0000.0000.0000.000
58A58LEU0-0.0258.7960.2210.2210.0000.0000.0000.000
59A59ASN00.06710.769-0.445-0.4450.0000.0000.0000.000
60A60HIS00.05411.2350.2620.2620.0000.0000.0000.000
61A61PRO00.04011.366-0.398-0.3980.0000.0000.0000.000
62A62ASN00.00511.6380.1290.1290.0000.0000.0000.000
63A63ILE00.0187.339-0.025-0.0250.0000.0000.0000.000
64A64VAL00.0172.169-1.718-0.7723.067-1.116-2.8980.006
65A65LYS10.8305.2672.6552.796-0.001-0.006-0.1340.000
66A66LEU0-0.0565.579-1.466-1.4660.0000.0000.0000.000
67A67LEU00.0486.6911.1231.1230.0000.0000.0000.000
68A68ASP-1-0.6848.621-0.871-0.8710.0000.0000.0000.000
69A69VAL0-0.0029.065-0.605-0.6050.0000.0000.0000.000
70A70ILE00.00111.4630.2550.2550.0000.0000.0000.000
71A71HIS00.00713.979-0.082-0.0820.0000.0000.0000.000
72A72THR00.08316.808-0.002-0.0020.0000.0000.0000.000
73A73GLU-1-0.67318.4860.5290.5290.0000.0000.0000.000
74A74ASN0-0.01620.6240.0240.0240.0000.0000.0000.000
75A75LYS10.76415.792-0.586-0.5860.0000.0000.0000.000
76A76LEU00.06012.043-0.104-0.1040.0000.0000.0000.000
77A77TYR0-0.00610.1240.2020.2020.0000.0000.0000.000
78A78LEU0-0.0105.567-0.320-0.3200.0000.0000.0000.000
79A79VAL00.0226.5080.2460.2460.0000.0000.0000.000
80A80PHE0-0.0092.314-7.408-4.8355.622-1.868-6.326-0.017
81A81GLU-1-0.6583.847-3.577-2.3730.001-0.561-0.645-0.002
82A82PHE00.0171.758-18.761-20.18513.095-5.986-5.686-0.039
83A83LEU0-0.0401.706-8.268-16.41218.920-5.402-5.3750.032
84A84HIS00.0452.121-14.625-12.1694.430-2.722-4.163-0.036
85A85GLN00.0143.292-2.801-0.5940.299-0.744-1.7620.001
86A86ASP-1-0.6991.638-27.148-36.86326.184-7.946-8.522-0.075
87A87LEU00.0714.292-0.265-0.0110.001-0.027-0.2280.000
88A88LYS10.7624.973-0.704-0.7040.0000.0000.0000.000
89A89LYS10.7962.741-1.1200.0380.465-0.401-1.2210.000
90A90PHE00.0784.5791.5221.6060.000-0.011-0.0730.000
91A91MET00.0157.4630.8280.8280.0000.0000.0000.000
92A92ASP-1-0.6637.4451.2791.2790.0000.0000.0000.000
93A93ALA0-0.0087.7240.3430.3430.0000.0000.0000.000
94A94SER00.0489.6070.2610.2610.0000.0000.0000.000
95A95ALA0-0.01212.3730.0870.0870.0000.0000.0000.000
96A96LEU0-0.04714.2290.1230.1230.0000.0000.0000.000
97A97THR0-0.00415.921-0.016-0.0160.0000.0000.0000.000
98A98GLY00.05116.3730.0020.0020.0000.0000.0000.000
99A99ILE0-0.00512.001-0.138-0.1380.0000.0000.0000.000
100A100PRO0-0.01416.2310.0820.0820.0000.0000.0000.000
101A101LEU00.06218.931-0.098-0.0980.0000.0000.0000.000
102A102PRO0-0.02520.694-0.068-0.0680.0000.0000.0000.000
103A103LEU00.00314.923-0.066-0.0660.0000.0000.0000.000
104A104ILE00.02015.982-0.137-0.1370.0000.0000.0000.000
105A105LYS10.76517.5590.5090.5090.0000.0000.0000.000
106A106SER00.00518.741-0.092-0.0920.0000.0000.0000.000
107A107TYR0-0.03411.649-0.068-0.0680.0000.0000.0000.000
108A108LEU0-0.00215.494-0.126-0.1260.0000.0000.0000.000
109A109PHE0-0.01517.532-0.058-0.0580.0000.0000.0000.000
110A110GLN0-0.02814.644-0.280-0.2800.0000.0000.0000.000
111A111LEU00.03011.031-0.140-0.1400.0000.0000.0000.000
112A112LEU00.01114.325-0.043-0.0430.0000.0000.0000.000
113A113GLN00.05216.9080.0250.0250.0000.0000.0000.000
114A114GLY00.03012.831-0.024-0.0240.0000.0000.0000.000
115A115LEU00.02512.438-0.197-0.1970.0000.0000.0000.000
116A116ALA00.01814.3570.0570.0570.0000.0000.0000.000
117A117PHE00.03313.4530.0630.0630.0000.0000.0000.000
118A118CYS0-0.04211.662-0.082-0.0820.0000.0000.0000.000
119A119HIS0-0.01514.2870.2250.2250.0000.0000.0000.000
120A120SER0-0.03217.4670.1730.1730.0000.0000.0000.000
121A121HIS0-0.02514.5420.2570.2570.0000.0000.0000.000
122A122ARG10.82517.9640.9970.9970.0000.0000.0000.000
123A123VAL0-0.04912.1460.0150.0150.0000.0000.0000.000
124A124LEU00.02513.220-0.085-0.0850.0000.0000.0000.000
125A125HIS00.0125.909-0.123-0.1230.0000.0000.0000.000
126A126ARG10.86010.5390.5330.5330.0000.0000.0000.000
127A127ASP-1-0.7379.2150.7160.7160.0000.0000.0000.000
128A128LEU0-0.0438.6320.2680.2680.0000.0000.0000.000
129A129LYS10.8716.935-1.130-1.1300.0000.0000.0000.000
130A130PRO00.0598.227-0.124-0.1240.0000.0000.0000.000
131A131GLN00.0434.599-1.938-1.603-0.001-0.017-0.3170.000
132A132ASN0-0.0083.3110.0711.8820.118-0.643-1.2850.002
133A133LEU0-0.0494.448-2.706-2.3960.001-0.034-0.2770.000
134A134LEU00.0302.345-4.788-2.2976.615-1.475-7.6320.008
135A135ILE0-0.0065.6710.3560.3560.0000.0000.0000.000
136A136ASN00.0625.992-0.445-0.4450.0000.0000.0000.000
137A137THR00.0378.275-0.009-0.0090.0000.0000.0000.000
138A138GLU-1-0.63710.307-1.647-1.6470.0000.0000.0000.000
139A139GLY00.04711.9550.2610.2610.0000.0000.0000.000
140A140ALA00.00611.7870.2080.2080.0000.0000.0000.000
141A141ILE0-0.0119.556-0.337-0.3370.0000.0000.0000.000
142A142LYS10.7967.2624.0304.0300.0000.0000.0000.000
143A143LEU00.0208.1080.1980.1980.0000.0000.0000.000
144A144ALA00.0312.925-2.539-1.3310.464-0.418-1.2540.003
145A145ASP-1-0.6771.761-27.325-30.10412.194-5.057-4.358-0.057
146A146PHE00.0394.0962.3912.6510.000-0.101-0.1590.000
147A147GLY00.0737.095-1.151-1.1510.0000.0000.0000.000
148A148LEU00.0356.5880.4420.4420.0000.0000.0000.000
149A149ALA00.03410.1460.4860.4860.0000.0000.0000.000
150A150ARG10.86012.5161.9491.9490.0000.0000.0000.000
151A151ALA00.02412.3170.2730.2730.0000.0000.0000.000
152A152PHE0-0.03711.7690.2120.2120.0000.0000.0000.000
153A153GLY00.07913.7760.2450.2450.0000.0000.0000.000
154A154VAL0-0.01312.277-0.193-0.1930.0000.0000.0000.000
155A155PRO0-0.0259.0180.1700.1700.0000.0000.0000.000
156A156VAL00.03112.3140.0070.0070.0000.0000.0000.000
157A157ARG10.84714.458-0.634-0.6340.0000.0000.0000.000
158A158THR00.02311.972-0.193-0.1930.0000.0000.0000.000
159A159TYR00.01710.986-0.592-0.5920.0000.0000.0000.000
160A160THR00.03512.992-0.156-0.1560.0000.0000.0000.000
161A161HIS00.00415.600-0.099-0.0990.0000.0000.0000.000
162A162GLU-1-0.71916.6831.9291.9290.0000.0000.0000.000
163A163VAL00.01616.5260.0330.0330.0000.0000.0000.000
164A164VAL0-0.00812.8560.3370.3370.0000.0000.0000.000
165A165THR00.07414.443-0.237-0.2370.0000.0000.0000.000
166A166LEU00.04315.486-0.023-0.0230.0000.0000.0000.000
167A167TRP0-0.05013.714-0.130-0.1300.0000.0000.0000.000
168A168TYR0-0.00911.968-0.181-0.1810.0000.0000.0000.000
169A169ARG10.84315.297-0.589-0.5890.0000.0000.0000.000
170A170ALA00.04217.5330.0290.0290.0000.0000.0000.000
171A171PRO00.05220.0760.0320.0320.0000.0000.0000.000
172A172GLU-1-0.65621.587-0.338-0.3380.0000.0000.0000.000
173A173ILE0-0.09017.4740.0110.0110.0000.0000.0000.000
174A174LEU0-0.00821.5420.0750.0750.0000.0000.0000.000
175A175LEU00.00724.1820.0190.0190.0000.0000.0000.000
176A176GLY00.09525.620-0.008-0.0080.0000.0000.0000.000
177A177CYS0-0.12925.615-0.015-0.0150.0000.0000.0000.000
178A178LYS10.89925.9320.1660.1660.0000.0000.0000.000
179A179TYR0-0.01024.925-0.026-0.0260.0000.0000.0000.000
180A180TYR0-0.01117.0060.0030.0030.0000.0000.0000.000
181A181SER00.05020.832-0.028-0.0280.0000.0000.0000.000
182A182THR00.00417.1020.0100.0100.0000.0000.0000.000
183A183ALA0-0.01717.635-0.047-0.0470.0000.0000.0000.000
184A184VAL00.00715.3830.0630.0630.0000.0000.0000.000
185A185ASP-1-0.69712.820-1.364-1.3640.0000.0000.0000.000
186A186ILE0-0.04614.901-0.002-0.0020.0000.0000.0000.000
187A187TRP00.03117.8460.0000.0000.0000.0000.0000.000
188A188SER0-0.00413.3810.0410.0410.0000.0000.0000.000
189A189LEU00.00313.5070.0630.0630.0000.0000.0000.000
190A190GLY00.04315.3780.0030.0030.0000.0000.0000.000
191A191CYS0-0.06616.8530.0690.0690.0000.0000.0000.000
192A192ILE00.00111.6080.0460.0460.0000.0000.0000.000
193A193PHE00.00214.698-0.047-0.0470.0000.0000.0000.000
194A194ALA00.03216.8600.0180.0180.0000.0000.0000.000
195A195GLU-1-0.70512.5760.5580.5580.0000.0000.0000.000
196A196MET0-0.02412.541-0.003-0.0030.0000.0000.0000.000
197A197VAL0-0.02114.317-0.048-0.0480.0000.0000.0000.000
198A198THR00.01516.7430.0760.0760.0000.0000.0000.000
199A199ARG10.88612.8280.0170.0170.0000.0000.0000.000
200A200ARG10.84214.4020.0330.0330.0000.0000.0000.000
201A201ALA00.01514.802-0.127-0.1270.0000.0000.0000.000
202A202LEU00.03316.180-0.020-0.0200.0000.0000.0000.000
203A203PHE0-0.00319.030-0.010-0.0100.0000.0000.0000.000
204A204PRO00.07318.0620.0530.0530.0000.0000.0000.000
205A205GLY00.05919.754-0.017-0.0170.0000.0000.0000.000
206A206ASP-1-0.76920.9190.9000.9000.0000.0000.0000.000
207A207SER00.04523.1780.0390.0390.0000.0000.0000.000
208A208GLU-1-0.64322.2030.2450.2450.0000.0000.0000.000
209A209ILE00.03824.353-0.061-0.0610.0000.0000.0000.000
210A210ASP-1-0.73525.3180.4610.4610.0000.0000.0000.000
211A211GLN0-0.00320.8360.0680.0680.0000.0000.0000.000
212A212LEU00.04124.338-0.035-0.0350.0000.0000.0000.000
213A213PHE0-0.00326.453-0.033-0.0330.0000.0000.0000.000
214A214ARG10.76423.593-0.519-0.5190.0000.0000.0000.000
215A215ILE00.00322.659-0.035-0.0350.0000.0000.0000.000
216A216PHE0-0.01826.544-0.032-0.0320.0000.0000.0000.000
217A217ARG10.85628.883-0.280-0.2800.0000.0000.0000.000
218A218THR00.02925.0140.0000.0000.0000.0000.0000.000
219A219LEU00.00225.749-0.028-0.0280.0000.0000.0000.000
220A220GLY00.01829.764-0.030-0.0300.0000.0000.0000.000
221A221THR0-0.05131.855-0.004-0.0040.0000.0000.0000.000
222A222PRO00.00030.399-0.018-0.0180.0000.0000.0000.000
223A223ASP-1-0.68033.192-0.055-0.0550.0000.0000.0000.000
224A224GLU-1-0.63835.493-0.146-0.1460.0000.0000.0000.000
225A225VAL0-0.02237.316-0.018-0.0180.0000.0000.0000.000
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