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: 22NLR

Calculation Name: 4FKW-AB-MD341-md4_42ns

Preferred Name: Cyclin-dependent kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: 2-methylpropyl (3z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1h-indole-5-carboxylate

ligand 3-letter code: 62K

PDB ID: 4FKW

Chain ID: AB

ChEMBL ID: CHEMBL301

UniProt ID: P24941

Base Structure: MD

Registration Date: 2022-09-12

Reference: K. Takaba et al., Protein-Ligand Binding Affinity Prediction of CDK2 Inhibitors by Dynamically Averaged FMO-based Interaction Energy, To be published.

DOI:

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 2651
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -18729800.034152
FMO2-HF: Nuclear repulsion 18431743.223593
FMO2-HF: Total energy -298056.810559
FMO2-MP2: Total energy -298873.23241


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.
-135.169696-107.78954886.265871-32.085971-81.560047-0.042898


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.
-168.146-158.464158.555-66.051-102.2010.026
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 : 0.024 / 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].
1A1MET10.74713.1320.7020.7020.0000.0000.0000.000
2A2GLU-1-0.56916.496-0.653-0.6530.0000.0000.0000.000
3A3ASN00.01415.2980.0590.0590.0000.0000.0000.000
4A4PHE00.00010.848-0.128-0.1280.0000.0000.0000.000
5A5GLN00.03613.2510.1980.1980.0000.0000.0000.000
6A6LYS10.90711.5861.2551.2550.0000.0000.0000.000
7A7VAL00.0139.0310.2660.2660.0000.0000.0000.000
8A8GLU-1-0.6823.825-9.766-9.3220.000-0.172-0.273-0.001
9A9LYS10.8876.7811.7991.7990.0000.0000.0000.000
10A10ILE0-0.0692.677-7.364-2.8173.447-1.513-6.4820.013
11A11GLY00.0892.816-2.600-0.6990.334-0.798-1.437-0.002
12A12GLU-1-0.7762.438-1.248-1.0861.977-0.310-1.8300.000
13A13GLY00.0562.358-1.648-0.9641.728-0.524-1.8880.000
14A14THR0-0.0503.1760.9690.6210.0390.548-0.2400.000
15A15TYR0-0.0145.651-0.013-0.0130.0000.0000.0000.000
16A16GLY00.0785.5880.5260.5260.0000.0000.0000.000
17A17VAL0-0.0404.681-1.257-1.041-0.001-0.008-0.2070.000
18A18VAL00.0002.791-2.5250.7281.882-1.053-4.0820.008
19A19TYR00.0085.482-0.980-0.9800.0000.0000.0000.000
20A20LYS10.8714.9644.5344.5340.0000.0000.0000.000
21A21ALA0-0.0127.0250.4300.4300.0000.0000.0000.000
22A22ARG10.8249.1301.4641.4640.0000.0000.0000.000
23A23ASN00.01611.6920.1820.1820.0000.0000.0000.000
24A24LYS10.81313.5370.9760.9760.0000.0000.0000.000
25A25LEU00.02316.9220.0990.0990.0000.0000.0000.000
26A26THR0-0.01515.5480.0420.0420.0000.0000.0000.000
27A27GLY00.18614.9730.0620.0620.0000.0000.0000.000
28A28GLU-1-0.73111.448-1.551-1.5510.0000.0000.0000.000
29A29VAL0-0.0167.291-0.159-0.1590.0000.0000.0000.000
30A30VAL0-0.0245.6440.0280.0280.0000.0000.0000.000
31A31ALA00.0403.035-0.9740.2500.774-0.475-1.5240.002
32A32LEU0-0.0404.659-0.1260.129-0.001-0.012-0.2420.000
33A33LYS10.7631.777-25.199-28.22311.822-3.909-4.8890.047
34A34LYS10.8546.2540.5000.5000.0000.0000.0000.000
35A35ILE00.0106.4040.3580.3580.0000.0000.0000.000
36A36ARG10.7999.022-0.135-0.1350.0000.0000.0000.000
37A37LEU0-0.01411.1120.1090.1090.0000.0000.0000.000
38A38ASP-1-0.68414.706-0.015-0.0150.0000.0000.0000.000
39A39THR00.04917.064-0.013-0.0130.0000.0000.0000.000
40A40GLU-1-0.70620.632-0.124-0.1240.0000.0000.0000.000
41A41THR0-0.03018.084-0.037-0.0370.0000.0000.0000.000
42A42GLU-1-0.61418.796-0.331-0.3310.0000.0000.0000.000
43A43GLY00.03618.846-0.025-0.0250.0000.0000.0000.000
44A44VAL0-0.00614.6720.0220.0220.0000.0000.0000.000
45A45PRO00.07817.193-0.029-0.0290.0000.0000.0000.000
46A46SER00.04618.5170.0190.0190.0000.0000.0000.000
47A47THR0-0.02818.6960.0100.0100.0000.0000.0000.000
48A48ALA00.06814.2480.0580.0580.0000.0000.0000.000
49A49ILE0-0.00714.4490.0710.0710.0000.0000.0000.000
50A50ARG10.84016.213-0.101-0.1010.0000.0000.0000.000
51A51GLU-1-0.65712.1150.6610.6610.0000.0000.0000.000
52A52ILE00.00110.5180.0350.0350.0000.0000.0000.000
53A53SER0-0.01412.012-0.136-0.1360.0000.0000.0000.000
54A54LEU0-0.07114.461-0.105-0.1050.0000.0000.0000.000
55A55LEU00.0126.923-0.016-0.0160.0000.0000.0000.000
56A56LYS10.91511.5870.6210.6210.0000.0000.0000.000
57A57GLU-1-0.67813.400-0.068-0.0680.0000.0000.0000.000
58A58LEU00.04811.1490.0220.0220.0000.0000.0000.000
59A59ASN00.05611.673-0.181-0.1810.0000.0000.0000.000
60A60HIS00.00511.7190.0560.0560.0000.0000.0000.000
61A61PRO00.05811.365-0.160-0.1600.0000.0000.0000.000
62A62ASN0-0.01411.318-0.157-0.1570.0000.0000.0000.000
63A63ILE00.0007.8600.2360.2360.0000.0000.0000.000
64A64VAL00.0132.589-2.544-0.8711.112-0.644-2.1420.005
65A65LYS10.8245.5342.5162.5160.0000.0000.0000.000
66A66LEU0-0.0505.492-1.407-1.4070.0000.0000.0000.000
67A67LEU0-0.0246.8050.3840.3840.0000.0000.0000.000
68A68ASP-1-0.7108.765-0.524-0.5240.0000.0000.0000.000
69A69VAL00.0359.604-0.052-0.0520.0000.0000.0000.000
70A70ILE0-0.04912.0470.0040.0040.0000.0000.0000.000
71A71HIS00.06613.9280.0640.0640.0000.0000.0000.000
72A72THR00.02416.7390.0230.0230.0000.0000.0000.000
73A73GLU-1-0.66418.958-0.508-0.5080.0000.0000.0000.000
74A74ASN00.06319.9420.0280.0280.0000.0000.0000.000
75A75LYS10.82716.2480.5540.5540.0000.0000.0000.000
76A76LEU00.01111.368-0.073-0.0730.0000.0000.0000.000
77A77TYR00.0019.9550.0700.0700.0000.0000.0000.000
78A78LEU0-0.0126.2480.1550.1550.0000.0000.0000.000
79A79VAL00.0176.454-0.235-0.2350.0000.0000.0000.000
80A80PHE00.0342.192-2.263-0.2982.579-1.244-3.299-0.004
81A81GLU-1-0.7113.664-4.587-3.2720.002-0.502-0.816-0.002
82A82PHE00.0201.758-21.767-21.60912.586-6.428-6.316-0.042
83A83LEU0-0.0191.794-5.293-10.69713.806-3.659-4.7430.032
84A84HIS00.0032.079-12.836-11.1305.329-2.315-4.720-0.030
85A85GLN00.0432.623-1.3682.0695.869-3.096-6.211-0.004
86A86ASP-1-0.6862.495-7.463-5.3801.8841.364-5.330-0.009
87A87LEU00.0484.1802.3222.6600.012-0.027-0.3230.001
88A88LYS10.8085.666-1.733-1.7330.0000.0000.0000.000
89A89LYS10.8202.246-19.522-19.6546.170-1.406-4.6330.019
90A90PHE00.0014.858-1.481-1.357-0.001-0.010-0.1140.000
91A91MET0-0.0047.974-0.682-0.6820.0000.0000.0000.000
92A92ASP-1-0.6537.5173.8473.8470.0000.0000.0000.000
93A93ALA00.0277.551-0.638-0.6380.0000.0000.0000.000
94A94SER00.0099.650-0.740-0.7400.0000.0000.0000.000
95A95ALA0-0.02212.564-0.409-0.4090.0000.0000.0000.000
96A96LEU00.02414.479-0.231-0.2310.0000.0000.0000.000
97A97THR00.02617.347-0.110-0.1100.0000.0000.0000.000
98A98GLY00.05317.037-0.149-0.1490.0000.0000.0000.000
99A99ILE0-0.03613.5270.0540.0540.0000.0000.0000.000
100A100PRO00.00716.887-0.118-0.1180.0000.0000.0000.000
101A101LEU00.04819.620-0.014-0.0140.0000.0000.0000.000
102A102PRO00.01522.020-0.032-0.0320.0000.0000.0000.000
103A103LEU00.03914.327-0.069-0.0690.0000.0000.0000.000
104A104ILE00.00317.633-0.035-0.0350.0000.0000.0000.000
105A105LYS10.82518.854-0.354-0.3540.0000.0000.0000.000
106A106SER00.03817.461-0.085-0.0850.0000.0000.0000.000
107A107TYR0-0.03611.9360.0140.0140.0000.0000.0000.000
108A108LEU00.03616.018-0.067-0.0670.0000.0000.0000.000
109A109PHE0-0.01817.781-0.041-0.0410.0000.0000.0000.000
110A110GLN00.01815.173-0.161-0.1610.0000.0000.0000.000
111A111LEU0-0.01011.243-0.059-0.0590.0000.0000.0000.000
112A112LEU0-0.01814.8330.0180.0180.0000.0000.0000.000
113A113GLN0-0.00316.977-0.042-0.0420.0000.0000.0000.000
114A114GLY00.04613.508-0.020-0.0200.0000.0000.0000.000
115A115LEU00.00112.6980.0570.0570.0000.0000.0000.000
116A116ALA00.02215.1290.0160.0160.0000.0000.0000.000
117A117PHE0-0.00414.988-0.003-0.0030.0000.0000.0000.000
118A118CYS00.00213.2680.0320.0320.0000.0000.0000.000
119A119HIS00.04415.260-0.051-0.0510.0000.0000.0000.000
120A120SER00.01018.830-0.010-0.0100.0000.0000.0000.000
121A121HIS0-0.03316.885-0.049-0.0490.0000.0000.0000.000
122A122ARG10.81219.247-0.091-0.0910.0000.0000.0000.000
123A123VAL0-0.03815.0400.0130.0130.0000.0000.0000.000
124A124LEU0-0.00513.669-0.016-0.0160.0000.0000.0000.000
125A125HIS00.0115.408-0.001-0.0010.0000.0000.0000.000
126A126ARG10.8919.836-0.339-0.3390.0000.0000.0000.000
127A127ASP-1-0.6975.301-0.027-0.0270.0000.0000.0000.000
128A128LEU0-0.0076.331-0.129-0.1290.0000.0000.0000.000
129A129LYS10.8795.0600.4480.4480.0000.0000.0000.000
130A130PRO00.0395.893-0.360-0.3600.0000.0000.0000.000
131A131GLN00.0772.705-0.8660.6300.261-0.369-1.388-0.001
132A132ASN0-0.0492.211-5.200-2.9722.434-1.506-3.156-0.010
133A133LEU00.0123.4560.9281.1410.0190.141-0.3740.000
134A134LEU0-0.0182.732-4.093-2.0177.497-1.518-8.0570.007
135A135ILE00.0045.7750.3710.3710.0000.0000.0000.000
136A136ASN00.0696.245-0.150-0.1500.0000.0000.0000.000
137A137THR0-0.0108.4500.3170.3170.0000.0000.0000.000
138A138GLU-1-0.71710.468-0.214-0.2140.0000.0000.0000.000
139A139GLY00.05012.8240.1150.1150.0000.0000.0000.000
140A140ALA00.02411.0390.0730.0730.0000.0000.0000.000
141A141ILE00.0129.726-0.012-0.0120.0000.0000.0000.000
142A142LYS10.7957.1442.0102.0100.0000.0000.0000.000
143A143LEU00.0168.124-0.116-0.1160.0000.0000.0000.000
144A144ALA00.0283.092-1.648-0.2510.608-0.675-1.3300.006
145A145ASP-1-0.6702.079-4.661-1.0453.996-2.523-5.0900.008
146A146PHE00.0233.200-2.244-2.4720.0990.555-0.4270.002
147A147GLY00.0356.9240.0670.0670.0000.0000.0000.000
148A148LEU0-0.0418.088-0.003-0.0030.0000.0000.0000.000
149A149ALA00.0848.448-0.375-0.3750.0000.0000.0000.000
150A150ARG10.77610.440-0.621-0.6210.0000.0000.0000.000
151A151ALA00.00913.425-0.120-0.1200.0000.0000.0000.000
152A152PHE0-0.01112.400-0.098-0.0980.0000.0000.0000.000
153A153GLY00.11013.9110.0350.0350.0000.0000.0000.000
154A154VAL0-0.00214.676-0.021-0.0210.0000.0000.0000.000
155A155PRO00.00411.026-0.004-0.0040.0000.0000.0000.000
156A156VAL00.00810.9230.0330.0330.0000.0000.0000.000
157A157ARG10.81210.2900.1600.1600.0000.0000.0000.000
158A158THR0-0.0256.4720.1540.1540.0000.0000.0000.000
159A159TYR00.0417.5090.2230.2230.0000.0000.0000.000
160A160THR0-0.0309.1380.1250.1250.0000.0000.0000.000
161A161HIS00.03711.1210.0260.0260.0000.0000.0000.000
162A162GLU-1-0.6859.768-0.212-0.2120.0000.0000.0000.000
163A163VAL00.01710.801-0.039-0.0390.0000.0000.0000.000
164A164VAL00.0006.777-0.147-0.1470.0000.0000.0000.000
165A165THR00.0279.1390.0660.0660.0000.0000.0000.000
166A166LEU00.00010.553-0.043-0.0430.0000.0000.0000.000
167A167TRP0-0.00812.3110.0140.0140.0000.0000.0000.000
168A168TYR0-0.0279.8030.0170.0170.0000.0000.0000.000
169A169ARG10.88712.182-0.060-0.0600.0000.0000.0000.000
170A170ALA00.03014.2430.0070.0070.0000.0000.0000.000
171A171PRO00.04817.329-0.012-0.0120.0000.0000.0000.000
172A172GLU-1-0.71519.3490.1910.1910.0000.0000.0000.000
173A173ILE0-0.01114.549-0.010-0.0100.0000.0000.0000.000
174A174LEU00.00917.054-0.015-0.0150.0000.0000.0000.000
175A175LEU0-0.01119.965-0.009-0.0090.0000.0000.0000.000
176A176GLY00.04820.914-0.008-0.0080.0000.0000.0000.000
177A177CYS0-0.04821.766-0.005-0.0050.0000.0000.0000.000
178A178LYS10.87020.863-0.089-0.0890.0000.0000.0000.000
179A179TYR0-0.03622.2250.0060.0060.0000.0000.0000.000
180A180TYR00.03716.9380.0090.0090.0000.0000.0000.000
181A181SER00.05119.257-0.009-0.0090.0000.0000.0000.000
182A182THR00.01016.9460.0140.0140.0000.0000.0000.000
183A183ALA0-0.00117.1470.0130.0130.0000.0000.0000.000
184A184VAL0-0.00513.9190.0060.0060.0000.0000.0000.000
185A185ASP-1-0.69812.3490.4470.4470.0000.0000.0000.000
186A186ILE0-0.03514.0610.0020.0020.0000.0000.0000.000
187A187TRP00.05815.9770.0050.0050.0000.0000.0000.000
188A188SER0-0.02611.5190.0190.0190.0000.0000.0000.000
189A189LEU0-0.02013.2540.0190.0190.0000.0000.0000.000
190A190GLY00.05414.2560.0310.0310.0000.0000.0000.000
191A191CYS00.00214.3250.0250.0250.0000.0000.0000.000
192A192ILE0-0.0269.8280.0790.0790.0000.0000.0000.000
193A193PHE0-0.05113.9010.0980.0980.0000.0000.0000.000
194A194ALA00.07417.3620.0260.0260.0000.0000.0000.000
195A195GLU-1-0.70412.6800.9550.9550.0000.0000.0000.000
196A196MET0-0.02914.4620.1660.1660.0000.0000.0000.000
197A197VAL00.01716.0620.1010.1010.0000.0000.0000.000
198A198THR0-0.03618.0470.0010.0010.0000.0000.0000.000
199A199ARG10.77513.849-1.213-1.2130.0000.0000.0000.000
200A200ARG10.89915.068-0.658-0.6580.0000.0000.0000.000
201A201ALA0-0.03014.990-0.061-0.0610.0000.0000.0000.000
202A202LEU00.03416.394-0.009-0.0090.0000.0000.0000.000
203A203PHE0-0.03117.274-0.028-0.0280.0000.0000.0000.000
204A204PRO00.07717.241-0.033-0.0330.0000.0000.0000.000
205A205GLY00.11917.121-0.030-0.0300.0000.0000.0000.000
206A206ASP-1-0.75617.1140.1650.1650.0000.0000.0000.000
207A207SER00.07118.566-0.035-0.0350.0000.0000.0000.000
208A208GLU-1-0.68517.3790.1150.1150.0000.0000.0000.000
209A209ILE00.06019.6400.0130.0130.0000.0000.0000.000
210A210ASP-1-0.66821.6790.2420.2420.0000.0000.0000.000
211A211GLN00.02016.8960.0200.0200.0000.0000.0000.000
212A212LEU0-0.02419.9170.0150.0150.0000.0000.0000.000
213A213PHE00.02422.2690.0060.0060.0000.0000.0000.000
214A214ARG10.78620.782-0.294-0.2940.0000.0000.0000.000
215A215ILE00.00919.0830.0160.0160.0000.0000.0000.000
216A216PHE00.00322.9240.0010.0010.0000.0000.0000.000
217A217ARG10.83825.822-0.241-0.2410.0000.0000.0000.000
218A218THR0-0.01623.1590.0230.0230.0000.0000.0000.000
219A219LEU0-0.01322.8250.0040.0040.0000.0000.0000.000
220A220GLY00.05327.170-0.012-0.0120.0000.0000.0000.000
221A221THR00.00128.5960.0070.0070.0000.0000.0000.000
222A222PRO00.01527.419-0.006-0.0060.0000.0000.0000.000
223A223ASP-1-0.61430.6730.1090.1090.0000.0000.0000.000
224A224GLU-1-0.69033.2370.0950.0950.0000.0000.0000.000
225A225VAL00.04534.826-0.003-0.0030.0000.0000.0000.000
226A226VAL00.01231.626-0.002-0.0020.0000.0000.0000.000
227A227TRP00.00624.0400.0060.0060.0000.0000.0000.000
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