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: 439QN

Calculation Name: 4FKQ-AB-MD334-md5_30ns

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 2689
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -18836977.96056
FMO2-HF: Nuclear repulsion 18536214.02228
FMO2-HF: Total energy -300763.938281
FMO2-MP2: Total energy -301586.84889


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.
-115.094728-89.61398982.226544-34.428231-73.2790520.109396


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.
-156.324-140.899133.598-59.307-89.716-0.047
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 : -0.051 / 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].
1A1MET10.77113.9250.3830.3830.0000.0000.0000.000
2A2GLU-1-0.61818.195-0.115-0.1150.0000.0000.0000.000
3A3ASN00.03914.8830.2220.2220.0000.0000.0000.000
4A4PHE00.05611.151-0.133-0.1330.0000.0000.0000.000
5A5GLN00.02411.9350.0220.0220.0000.0000.0000.000
6A6LYS10.87211.577-0.976-0.9760.0000.0000.0000.000
7A7VAL00.02710.686-0.026-0.0260.0000.0000.0000.000
8A8GLU-1-0.6747.2124.2884.2880.0000.0000.0000.000
9A9LYS10.9086.668-6.443-6.4430.0000.0000.0000.000
10A10ILE0-0.0712.489-3.5590.0033.315-1.351-5.5260.015
11A11GLY00.1022.9792.7075.7761.915-1.408-3.576-0.006
12A12GLU-1-0.7603.7133.3873.6980.0250.064-0.4000.001
13A13GLY00.0056.1781.1061.1060.0000.0000.0000.000
14A14THR00.0497.341-0.490-0.4900.0000.0000.0000.000
15A15TYR00.0377.018-0.093-0.0930.0000.0000.0000.000
16A16GLY00.0088.292-0.266-0.2660.0000.0000.0000.000
17A17VAL0-0.0187.2290.7350.7350.0000.0000.0000.000
18A18VAL0-0.0093.184-4.266-1.6890.452-0.711-2.3180.007
19A19TYR00.0476.3851.3261.3260.0000.0000.0000.000
20A20LYS10.8085.523-2.424-2.4240.0000.0000.0000.000
21A21ALA0-0.0107.3370.1100.1100.0000.0000.0000.000
22A22ARG10.8979.365-0.608-0.6080.0000.0000.0000.000
23A23ASN00.06411.600-0.106-0.1060.0000.0000.0000.000
24A24LYS10.78013.0040.2460.2460.0000.0000.0000.000
25A25LEU00.04016.5700.0820.0820.0000.0000.0000.000
26A26THR00.03214.3760.0820.0820.0000.0000.0000.000
27A27GLY00.08215.6010.0640.0640.0000.0000.0000.000
28A28GLU-1-0.71111.112-1.506-1.5060.0000.0000.0000.000
29A29VAL00.0207.164-0.076-0.0760.0000.0000.0000.000
30A30VAL0-0.0186.037-0.391-0.3910.0000.0000.0000.000
31A31ALA0-0.0272.4100.3171.4272.714-1.114-2.7100.009
32A32LEU00.0094.522-2.283-1.9660.000-0.029-0.2880.000
33A33LYS10.8342.4805.2598.1300.553-1.005-2.4190.006
34A34LYS10.8206.724-0.894-0.8940.0000.0000.0000.000
35A35ILE00.0046.320-0.298-0.2980.0000.0000.0000.000
36A36ARG10.8019.9910.1800.1800.0000.0000.0000.000
37A37LEU00.01512.798-0.120-0.1200.0000.0000.0000.000
38A38ASP-1-0.61615.324-0.575-0.5750.0000.0000.0000.000
39A39THR00.02718.7900.0850.0850.0000.0000.0000.000
40A40GLU-1-0.70821.286-0.228-0.2280.0000.0000.0000.000
41A41THR0-0.03019.3200.1320.1320.0000.0000.0000.000
42A42GLU-1-0.64118.6850.2220.2220.0000.0000.0000.000
43A43GLY00.04019.7730.0470.0470.0000.0000.0000.000
44A44VAL0-0.00715.534-0.054-0.0540.0000.0000.0000.000
45A45PRO00.06218.0870.0640.0640.0000.0000.0000.000
46A46SER0-0.03219.405-0.090-0.0900.0000.0000.0000.000
47A47THR00.02120.489-0.045-0.0450.0000.0000.0000.000
48A48ALA0-0.01416.028-0.116-0.1160.0000.0000.0000.000
49A49ILE00.00814.460-0.262-0.2620.0000.0000.0000.000
50A50ARG10.82414.3350.8270.8270.0000.0000.0000.000
51A51GLU-1-0.64915.539-1.568-1.5680.0000.0000.0000.000
52A52ILE00.0028.310-0.154-0.1540.0000.0000.0000.000
53A53SER00.00210.881-0.519-0.5190.0000.0000.0000.000
54A54LEU0-0.00713.095-0.061-0.0610.0000.0000.0000.000
55A55LEU0-0.0465.7470.0550.0550.0000.0000.0000.000
56A56LYS10.82710.2852.5822.5820.0000.0000.0000.000
57A57GLU-1-0.63512.032-1.807-1.8070.0000.0000.0000.000
58A58LEU0-0.0508.5360.3900.3900.0000.0000.0000.000
59A59ASN00.03310.777-0.646-0.6460.0000.0000.0000.000
60A60HIS00.03611.7820.2360.2360.0000.0000.0000.000
61A61PRO00.06511.052-0.516-0.5160.0000.0000.0000.000
62A62ASN0-0.01911.239-0.004-0.0040.0000.0000.0000.000
63A63ILE00.0067.5440.0010.0010.0000.0000.0000.000
64A64VAL0-0.0832.693-2.450-1.3152.978-0.886-3.2270.005
65A65LYS10.8895.2012.5352.716-0.001-0.010-0.1700.000
66A66LEU0-0.0325.468-1.637-1.6370.0000.0000.0000.000
67A67LEU00.0216.5481.2381.2380.0000.0000.0000.000
68A68ASP-1-0.7168.233-1.368-1.3680.0000.0000.0000.000
69A69VAL00.0228.910-0.744-0.7440.0000.0000.0000.000
70A70ILE00.00411.4000.4180.4180.0000.0000.0000.000
71A71HIS00.03113.571-0.138-0.1380.0000.0000.0000.000
72A72THR00.02316.4150.0270.0270.0000.0000.0000.000
73A73GLU-1-0.71418.941-0.094-0.0940.0000.0000.0000.000
74A74ASN00.03520.536-0.008-0.0080.0000.0000.0000.000
75A75LYS10.81416.0580.1480.1480.0000.0000.0000.000
76A76LEU00.02811.580-0.080-0.0800.0000.0000.0000.000
77A77TYR0-0.05110.0090.1100.1100.0000.0000.0000.000
78A78LEU0-0.0045.467-0.173-0.1730.0000.0000.0000.000
79A79VAL00.0046.4830.1160.1160.0000.0000.0000.000
80A80PHE00.0472.345-6.217-3.6094.019-1.628-4.999-0.012
81A81GLU-1-0.6283.782-3.598-2.8860.000-0.246-0.466-0.001
82A82PHE0-0.0132.039-17.820-13.2824.284-3.834-4.987-0.027
83A83LEU00.0012.078-7.903-7.2043.800-1.477-3.0220.017
84A84HIS00.0152.652-7.350-4.0911.268-1.671-2.857-0.018
85A85GLN0-0.0451.823-7.507-4.4537.889-3.913-7.030-0.006
86A86ASP-1-0.6381.655-19.611-28.01023.318-5.573-9.346-0.059
87A87LEU00.0193.721-2.680-1.9590.012-0.217-0.515-0.001
88A88LYS10.8285.437-2.750-2.7500.0000.0000.0000.000
89A89LYS10.8462.115-12.702-13.2796.319-1.861-3.8810.000
90A90PHE00.0884.1461.2751.4560.000-0.038-0.1440.000
91A91MET0-0.0266.5480.4140.4140.0000.0000.0000.000
92A92ASP-1-0.7177.5383.0253.0250.0000.0000.0000.000
93A93ALA00.0548.0000.2500.2500.0000.0000.0000.000
94A94SER00.0409.627-0.114-0.1140.0000.0000.0000.000
95A95ALA0-0.00812.009-0.106-0.1060.0000.0000.0000.000
96A96LEU00.02212.999-0.066-0.0660.0000.0000.0000.000
97A97THR0-0.05713.978-0.023-0.0230.0000.0000.0000.000
98A98GLY00.07515.188-0.084-0.0840.0000.0000.0000.000
99A99ILE0-0.06712.978-0.010-0.0100.0000.0000.0000.000
100A100PRO00.05915.993-0.025-0.0250.0000.0000.0000.000
101A101LEU00.03818.615-0.086-0.0860.0000.0000.0000.000
102A102PRO00.03720.775-0.068-0.0680.0000.0000.0000.000
103A103LEU00.00513.841-0.087-0.0870.0000.0000.0000.000
104A104ILE0-0.00916.654-0.137-0.1370.0000.0000.0000.000
105A105LYS10.79517.7590.1830.1830.0000.0000.0000.000
106A106SER0-0.00717.974-0.139-0.1390.0000.0000.0000.000
107A107TYR0-0.01910.622-0.180-0.1800.0000.0000.0000.000
108A108LEU0-0.00315.933-0.191-0.1910.0000.0000.0000.000
109A109PHE00.01417.994-0.101-0.1010.0000.0000.0000.000
110A110GLN00.04115.007-0.266-0.2660.0000.0000.0000.000
111A111LEU00.00412.306-0.225-0.2250.0000.0000.0000.000
112A112LEU00.02714.432-0.183-0.1830.0000.0000.0000.000
113A113GLN00.04316.898-0.179-0.1790.0000.0000.0000.000
114A114GLY00.04713.032-0.033-0.0330.0000.0000.0000.000
115A115LEU0-0.02012.888-0.136-0.1360.0000.0000.0000.000
116A116ALA00.02314.3770.0020.0020.0000.0000.0000.000
117A117PHE00.00413.7850.0930.0930.0000.0000.0000.000
118A118CYS0-0.03311.256-0.094-0.0940.0000.0000.0000.000
119A119HIS00.02214.2920.1670.1670.0000.0000.0000.000
120A120SER0-0.02217.2820.1640.1640.0000.0000.0000.000
121A121HIS00.02315.0560.2590.2590.0000.0000.0000.000
122A122ARG10.78218.0501.1221.1220.0000.0000.0000.000
123A123VAL00.01411.2980.0360.0360.0000.0000.0000.000
124A124LEU00.01613.195-0.023-0.0230.0000.0000.0000.000
125A125HIS00.0105.9510.2850.2850.0000.0000.0000.000
126A126ARG10.88510.8920.8470.8470.0000.0000.0000.000
127A127ASP-1-0.68510.388-0.095-0.0950.0000.0000.0000.000
128A128LEU00.0509.5570.2520.2520.0000.0000.0000.000
129A129LYS10.8299.075-0.720-0.7200.0000.0000.0000.000
130A130PRO00.0248.1100.0950.0950.0000.0000.0000.000
131A131GLN00.0295.674-1.079-1.0790.0000.0000.0000.000
132A132ASN0-0.0133.5114.7495.7970.048-0.361-0.7340.002
133A133LEU0-0.0094.573-2.506-2.2110.000-0.014-0.2810.000
134A134LEU00.0332.726-4.671-1.2675.622-1.444-7.5810.011
135A135ILE0-0.0065.353-0.018-0.0180.0000.0000.0000.000
136A136ASN00.0666.7910.0110.0110.0000.0000.0000.000
137A137THR00.0489.2650.0460.0460.0000.0000.0000.000
138A138GLU-1-0.67411.451-0.819-0.8190.0000.0000.0000.000
139A139GLY00.02213.3560.1100.1100.0000.0000.0000.000
140A140ALA0-0.03312.9210.0130.0130.0000.0000.0000.000
141A141ILE0-0.03610.316-0.049-0.0490.0000.0000.0000.000
142A142LYS10.8576.9943.6923.6920.0000.0000.0000.000
143A143LEU00.0157.9150.3190.3190.0000.0000.0000.000
144A144ALA00.0442.602-2.551-1.7992.518-0.838-2.4320.003
145A145ASP-1-0.6951.787-27.309-29.52111.180-4.783-4.185-0.054
146A146PHE00.0314.1831.9532.2200.000-0.080-0.1860.000
147A147GLY00.1147.840-0.667-0.6670.0000.0000.0000.000
148A148LEU0-0.0355.4530.4720.4720.0000.0000.0000.000
149A149ALA00.0029.0400.5830.5830.0000.0000.0000.000
150A150ARG10.81511.9432.6062.6060.0000.0000.0000.000
151A151ALA00.01611.2660.2920.2920.0000.0000.0000.000
152A152PHE00.03111.0510.3410.3410.0000.0000.0000.000
153A153GLY00.03812.7550.3240.3240.0000.0000.0000.000
154A154VAL00.00512.045-0.333-0.3330.0000.0000.0000.000
155A155PRO0-0.00410.6320.2620.2620.0000.0000.0000.000
156A156VAL00.03613.103-0.011-0.0110.0000.0000.0000.000
157A157ARG10.82514.820-0.112-0.1120.0000.0000.0000.000
158A158THR0-0.00111.444-0.306-0.3060.0000.0000.0000.000
159A159TYR00.02110.629-0.258-0.2580.0000.0000.0000.000
160A160THR0-0.00213.673-0.049-0.0490.0000.0000.0000.000
161A161HIS00.09916.216-0.006-0.0060.0000.0000.0000.000
162A162GLU-1-0.68315.8431.7711.7710.0000.0000.0000.000
163A163VAL00.00715.845-0.047-0.0470.0000.0000.0000.000
164A164VAL0-0.01712.3780.2100.2100.0000.0000.0000.000
165A165THR00.00013.972-0.099-0.0990.0000.0000.0000.000
166A166LEU0-0.00415.174-0.143-0.1430.0000.0000.0000.000
167A167TRP00.03414.519-0.105-0.1050.0000.0000.0000.000
168A168TYR0-0.02213.158-0.055-0.0550.0000.0000.0000.000
169A169ARG10.90516.8200.1240.1240.0000.0000.0000.000
170A170ALA00.03718.6800.0570.0570.0000.0000.0000.000
171A171PRO00.08420.8330.0160.0160.0000.0000.0000.000
172A172GLU-1-0.70822.425-0.579-0.5790.0000.0000.0000.000
173A173ILE0-0.04417.815-0.010-0.0100.0000.0000.0000.000
174A174LEU0-0.02021.7920.0300.0300.0000.0000.0000.000
175A175LEU0-0.00624.0210.0490.0490.0000.0000.0000.000
176A176GLY00.00424.3670.0050.0050.0000.0000.0000.000
177A177CYS00.02124.604-0.010-0.0100.0000.0000.0000.000
178A178LYS10.94623.8140.4290.4290.0000.0000.0000.000
179A179TYR00.01824.377-0.059-0.0590.0000.0000.0000.000
180A180TYR0-0.00317.123-0.055-0.0550.0000.0000.0000.000
181A181SER00.03221.237-0.075-0.0750.0000.0000.0000.000
182A182THR00.02917.2250.0150.0150.0000.0000.0000.000
183A183ALA0-0.00717.785-0.049-0.0490.0000.0000.0000.000
184A184VAL00.00315.8300.0820.0820.0000.0000.0000.000
185A185ASP-1-0.69513.439-1.683-1.6830.0000.0000.0000.000
186A186ILE0-0.00415.5620.0130.0130.0000.0000.0000.000
187A187TRP00.03918.4090.0620.0620.0000.0000.0000.000
188A188SER00.00114.4260.0440.0440.0000.0000.0000.000
189A189LEU0-0.00714.8270.0890.0890.0000.0000.0000.000
190A190GLY00.04216.6350.0700.0700.0000.0000.0000.000
191A191CYS0-0.10716.9810.0970.0970.0000.0000.0000.000
192A192ILE00.01011.9850.1100.1100.0000.0000.0000.000
193A193PHE0-0.02915.7260.0780.0780.0000.0000.0000.000
194A194ALA00.07718.1710.0470.0470.0000.0000.0000.000
195A195GLU-1-0.65613.1410.6490.6490.0000.0000.0000.000
196A196MET00.00712.8660.0700.0700.0000.0000.0000.000
197A197VAL00.00416.0180.0330.0330.0000.0000.0000.000
198A198THR00.02118.4930.0490.0490.0000.0000.0000.000
199A199ARG10.82616.036-0.546-0.5460.0000.0000.0000.000
200A200ARG10.78716.242-0.152-0.1520.0000.0000.0000.000
201A201ALA00.01916.199-0.106-0.1060.0000.0000.0000.000
202A202LEU00.02817.4960.0010.0010.0000.0000.0000.000
203A203PHE0-0.00720.312-0.013-0.0130.0000.0000.0000.000
204A204PRO00.06219.135-0.012-0.0120.0000.0000.0000.000
205A205GLY00.09120.692-0.003-0.0030.0000.0000.0000.000
206A206ASP-1-0.69321.8460.5530.5530.0000.0000.0000.000
207A207SER00.00423.6010.0120.0120.0000.0000.0000.000
208A208GLU-1-0.60522.102-0.100-0.1000.0000.0000.0000.000
209A209ILE0-0.00424.334-0.040-0.0400.0000.0000.0000.000
210A210ASP-1-0.70526.2440.2370.2370.0000.0000.0000.000
211A211GLN0-0.02321.4560.0560.0560.0000.0000.0000.000
212A212LEU00.03824.650-0.025-0.0250.0000.0000.0000.000
213A213PHE00.01326.783-0.014-0.0140.0000.0000.0000.000
214A214ARG10.81724.797-0.291-0.2910.0000.0000.0000.000
215A215ILE0-0.01223.795-0.007-0.0070.0000.0000.0000.000
216A216PHE00.02127.603-0.005-0.0050.0000.0000.0000.000
217A217ARG10.84830.324-0.158-0.1580.0000.0000.0000.000
218A218THR00.00027.2420.0310.0310.0000.0000.0000.000
219A219LEU0-0.03127.883-0.002-0.0020.0000.0000.0000.000
220A220GLY00.04631.390-0.024-0.0240.0000.0000.0000.000
221A221THR0-0.00533.366-0.019-0.0190.0000.0000.0000.000
222A222PRO00.03131.567-0.002-0.0020.0000.0000.0000.000
223A223ASP-1-0.61434.332-0.149-0.1490.0000.0000.0000.000
224A224GLU-1-0.62636.030-0.232-0.2320.0000.0000.0000.000
225A225VAL00.00437.845-0.019-0.0190.0000.0000.0000.000
226A226VAL0-0.02433.347-0.002-0.0020.0000.0000.0000.000
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