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: 3Q9YL

Calculation Name: 4FKS-AB-MD340-md2_12ns

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: 2022-09-06

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 2669
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -18782067.579713
FMO2-HF: Nuclear repulsion 18482361.198638
FMO2-HF: Total energy -299706.381075
FMO2-MP2: Total energy -300525.882028


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.
-128.177942-98.05279664.154053-27.782767-66.496432-0.029217


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.
-180.914-165.53144.892-68.804-91.4730.073
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 : 0.073 / 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].
1A1MET10.66615.430-0.096-0.0960.0000.0000.0000.000
2A2GLU-1-0.56818.9090.1220.1220.0000.0000.0000.000
3A3ASN00.02414.4650.0430.0430.0000.0000.0000.000
4A4PHE00.03110.648-0.046-0.0460.0000.0000.0000.000
5A5GLN00.06113.4220.0910.0910.0000.0000.0000.000
6A6LYS10.84311.574-0.833-0.8330.0000.0000.0000.000
7A7VAL00.0049.357-0.051-0.0510.0000.0000.0000.000
8A8GLU-1-0.6544.9086.7186.954-0.001-0.007-0.2280.000
9A9LYS10.8146.705-0.501-0.5010.0000.0000.0000.000
10A10ILE0-0.0162.845-3.8282.3013.260-1.865-7.5240.018
11A11GLY00.0662.696-10.244-8.1282.683-1.405-3.393-0.010
12A12GLU-1-0.6943.4182.4623.0600.0140.060-0.6730.000
13A13GLY00.0572.500-7.851-6.2740.830-1.073-1.334-0.016
14A14THR00.0394.572-0.384-0.267-0.001-0.012-0.1050.000
15A15TYR00.0057.730-0.204-0.2040.0000.0000.0000.000
16A16GLY00.0687.8620.1020.1020.0000.0000.0000.000
17A17VAL0-0.0136.388-0.228-0.2280.0000.0000.0000.000
18A18VAL00.0092.664-3.117-0.2882.973-1.074-4.7290.008
19A19TYR0-0.0085.929-0.819-0.543-0.001-0.011-0.2640.000
20A20LYS10.8734.957-0.762-0.7620.0000.0000.0000.000
21A21ALA00.0177.1400.1130.1130.0000.0000.0000.000
22A22ARG10.8639.322-0.684-0.6840.0000.0000.0000.000
23A23ASN00.00311.6350.0750.0750.0000.0000.0000.000
24A24LYS10.80513.241-0.112-0.1120.0000.0000.0000.000
25A25LEU00.00416.5190.0080.0080.0000.0000.0000.000
26A26THR0-0.05014.2980.0230.0230.0000.0000.0000.000
27A27GLY00.08715.886-0.014-0.0140.0000.0000.0000.000
28A28GLU-1-0.68510.939-0.455-0.4550.0000.0000.0000.000
29A29VAL00.0197.9640.0610.0610.0000.0000.0000.000
30A30VAL0-0.0125.912-0.144-0.1440.0000.0000.0000.000
31A31ALA00.0302.746-0.8310.6500.771-0.539-1.7120.003
32A32LEU0-0.0184.722-0.883-0.643-0.001-0.014-0.2250.000
33A33LYS10.8221.879-23.227-27.98615.362-4.342-6.2600.048
34A34LYS10.8256.108-0.873-0.8730.0000.0000.0000.000
35A35ILE00.0256.9390.2230.2230.0000.0000.0000.000
36A36ARG10.82810.369-0.241-0.2410.0000.0000.0000.000
37A37LEU00.04913.823-0.045-0.0450.0000.0000.0000.000
38A38ASP-1-0.63115.1710.0150.0150.0000.0000.0000.000
39A39THR0-0.01318.3750.0260.0260.0000.0000.0000.000
40A40GLU-1-0.62820.7870.0840.0840.0000.0000.0000.000
41A41THR00.02520.764-0.012-0.0120.0000.0000.0000.000
42A42GLU-1-0.66522.1040.0540.0540.0000.0000.0000.000
43A43GLY00.03219.2090.0110.0110.0000.0000.0000.000
44A44VAL00.03414.587-0.017-0.0170.0000.0000.0000.000
45A45PRO00.06118.048-0.007-0.0070.0000.0000.0000.000
46A46SER00.03319.1110.0020.0020.0000.0000.0000.000
47A47THR00.02920.502-0.011-0.0110.0000.0000.0000.000
48A48ALA00.06215.545-0.018-0.0180.0000.0000.0000.000
49A49ILE0-0.05615.528-0.009-0.0090.0000.0000.0000.000
50A50ARG10.84816.5080.1320.1320.0000.0000.0000.000
51A51GLU-1-0.66414.108-0.194-0.1940.0000.0000.0000.000
52A52ILE00.05410.955-0.044-0.0440.0000.0000.0000.000
53A53SER0-0.03513.194-0.068-0.0680.0000.0000.0000.000
54A54LEU0-0.02315.665-0.047-0.0470.0000.0000.0000.000
55A55LEU00.0078.776-0.044-0.0440.0000.0000.0000.000
56A56LYS10.81011.4520.2720.2720.0000.0000.0000.000
57A57GLU-1-0.68412.507-0.395-0.3950.0000.0000.0000.000
58A58LEU0-0.01811.7600.0140.0140.0000.0000.0000.000
59A59ASN00.06111.548-0.162-0.1620.0000.0000.0000.000
60A60HIS00.03713.004-0.111-0.1110.0000.0000.0000.000
61A61PRO00.05511.708-0.087-0.0870.0000.0000.0000.000
62A62ASN0-0.06010.889-0.145-0.1450.0000.0000.0000.000
63A63ILE00.0308.3860.0000.0000.0000.0000.0000.000
64A64VAL0-0.0482.503-1.535-0.4510.692-0.414-1.3630.003
65A65LYS10.8765.9201.1051.1050.0000.0000.0000.000
66A66LEU00.0016.118-0.668-0.6680.0000.0000.0000.000
67A67LEU00.0046.8820.3200.3200.0000.0000.0000.000
68A68ASP-1-0.6818.840-0.013-0.0130.0000.0000.0000.000
69A69VAL00.0189.462-0.033-0.0330.0000.0000.0000.000
70A70ILE0-0.02511.773-0.001-0.0010.0000.0000.0000.000
71A71HIS00.02813.4810.0340.0340.0000.0000.0000.000
72A72THR00.05216.2180.0080.0080.0000.0000.0000.000
73A73GLU-1-0.70618.4500.2630.2630.0000.0000.0000.000
74A74ASN0-0.00419.3740.0040.0040.0000.0000.0000.000
75A75LYS10.81315.730-0.252-0.2520.0000.0000.0000.000
76A76LEU00.02511.236-0.027-0.0270.0000.0000.0000.000
77A77TYR0-0.0349.7460.1010.1010.0000.0000.0000.000
78A78LEU00.0016.258-0.180-0.1800.0000.0000.0000.000
79A79VAL0-0.0156.5100.2350.2350.0000.0000.0000.000
80A80PHE00.0262.354-3.344-1.0381.786-1.038-3.054-0.005
81A81GLU-1-0.6384.103-1.823-1.0540.000-0.247-0.522-0.001
82A82PHE00.0181.913-16.662-14.00110.463-5.624-7.500-0.025
83A83LEU00.0322.156-7.179-6.8252.805-0.302-2.8570.019
84A84HIS0-0.0152.096-14.885-12.6855.494-2.704-4.989-0.029
85A85GLN00.0521.983-19.311-16.8329.703-4.215-7.967-0.001
86A86ASP-1-0.6953.363-14.119-12.4820.045-0.354-1.327-0.001
87A87LEU00.0245.1881.3231.481-0.001-0.006-0.1510.000
88A88LYS10.8498.1722.5782.5780.0000.0000.0000.000
89A89LYS10.8382.380-6.713-5.4221.709-0.838-2.1620.013
90A90PHE00.0656.9931.3761.3760.0000.0000.0000.000
91A91MET0-0.0128.7720.5490.5490.0000.0000.0000.000
92A92ASP-1-0.6519.3660.6720.6720.0000.0000.0000.000
93A93ALA00.0017.6310.2910.2910.0000.0000.0000.000
94A94SER00.0509.7920.0930.0930.0000.0000.0000.000
95A95ALA00.05513.138-0.042-0.0420.0000.0000.0000.000
96A96LEU0-0.02615.670-0.014-0.0140.0000.0000.0000.000
97A97THR0-0.00315.9430.0170.0170.0000.0000.0000.000
98A98GLY00.05317.138-0.007-0.0070.0000.0000.0000.000
99A99ILE00.01515.7490.0260.0260.0000.0000.0000.000
100A100PRO00.07518.8320.0040.0040.0000.0000.0000.000
101A101LEU00.01821.587-0.064-0.0640.0000.0000.0000.000
102A102PRO00.05523.876-0.040-0.0400.0000.0000.0000.000
103A103LEU0-0.00916.288-0.034-0.0340.0000.0000.0000.000
104A104ILE0-0.00418.953-0.096-0.0960.0000.0000.0000.000
105A105LYS10.78220.1070.3040.3040.0000.0000.0000.000
106A106SER00.03218.339-0.013-0.0130.0000.0000.0000.000
107A107TYR0-0.02313.801-0.027-0.0270.0000.0000.0000.000
108A108LEU00.01516.925-0.036-0.0360.0000.0000.0000.000
109A109PHE00.00319.3750.0210.0210.0000.0000.0000.000
110A110GLN00.04414.834-0.069-0.0690.0000.0000.0000.000
111A111LEU00.04812.3920.0270.0270.0000.0000.0000.000
112A112LEU00.01015.6630.0620.0620.0000.0000.0000.000
113A113GLN00.03318.0450.0300.0300.0000.0000.0000.000
114A114GLY00.04214.5520.0350.0350.0000.0000.0000.000
115A115LEU0-0.00614.4130.0440.0440.0000.0000.0000.000
116A116ALA00.02716.8570.0480.0480.0000.0000.0000.000
117A117PHE0-0.00416.4690.0400.0400.0000.0000.0000.000
118A118CYS0-0.00713.9210.0230.0230.0000.0000.0000.000
119A119HIS00.02517.3180.0400.0400.0000.0000.0000.000
120A120SER0-0.05920.3940.0320.0320.0000.0000.0000.000
121A121HIS00.06618.8510.0420.0420.0000.0000.0000.000
122A122ARG10.77021.5810.2780.2780.0000.0000.0000.000
123A123VAL00.01216.7510.0210.0210.0000.0000.0000.000
124A124LEU0-0.01516.386-0.037-0.0370.0000.0000.0000.000
125A125HIS00.0218.605-0.021-0.0210.0000.0000.0000.000
126A126ARG10.87113.1100.2570.2570.0000.0000.0000.000
127A127ASP-1-0.7139.913-0.226-0.2260.0000.0000.0000.000
128A128LEU0-0.03710.449-0.025-0.0250.0000.0000.0000.000
129A129LYS10.8197.5670.7180.7180.0000.0000.0000.000
130A130PRO00.0618.406-0.186-0.1860.0000.0000.0000.000
131A131GLN00.0493.2920.1430.4690.010-0.047-0.2880.000
132A132ASN0-0.0703.551-2.612-1.9240.037-0.208-0.517-0.001
133A133LEU00.0445.8770.5410.5410.0000.0000.0000.000
134A134LEU0-0.0162.678-5.443-2.9475.493-1.337-6.6530.005
135A135ILE0-0.0475.8721.2351.2350.0000.0000.0000.000
136A136ASN00.0456.529-1.091-1.0910.0000.0000.0000.000
137A137THR00.0258.8270.3940.3940.0000.0000.0000.000
138A138GLU-1-0.63411.531-0.772-0.7720.0000.0000.0000.000
139A139GLY00.00412.9800.1800.1800.0000.0000.0000.000
140A140ALA0-0.02411.5060.1120.1120.0000.0000.0000.000
141A141ILE00.02310.187-0.363-0.3630.0000.0000.0000.000
142A142LYS10.7717.2331.6971.6970.0000.0000.0000.000
143A143LEU00.0368.446-0.199-0.1990.0000.0000.0000.000
144A144ALA00.0543.593-0.603-0.0720.027-0.148-0.4100.001
145A145ASP-1-0.6744.4162.6752.980-0.001-0.017-0.2870.000
146A146PHE00.0235.528-0.155-0.1550.0000.0000.0000.000
147A147GLY00.0578.958-0.029-0.0290.0000.0000.0000.000
148A148LEU0-0.0416.0260.0090.0090.0000.0000.0000.000
149A149ALA00.03410.1010.0080.0080.0000.0000.0000.000
150A150ARG10.76612.7940.1100.1100.0000.0000.0000.000
151A151ALA00.00312.099-0.014-0.0140.0000.0000.0000.000
152A152PHE00.0059.168-0.009-0.0090.0000.0000.0000.000
153A153GLY00.10714.306-0.009-0.0090.0000.0000.0000.000
154A154VAL0-0.02014.6150.0280.0280.0000.0000.0000.000
155A155PRO00.00211.441-0.014-0.0140.0000.0000.0000.000
156A156VAL00.05214.501-0.068-0.0680.0000.0000.0000.000
157A157ARG10.77814.7540.1390.1390.0000.0000.0000.000
158A158THR00.01310.2090.0940.0940.0000.0000.0000.000
159A159TYR00.0218.7420.0200.0200.0000.0000.0000.000
160A160THR0-0.00112.0260.0220.0220.0000.0000.0000.000
161A161HIS00.02914.1870.0150.0150.0000.0000.0000.000
162A162GLU-1-0.71512.101-0.553-0.5530.0000.0000.0000.000
163A163VAL00.04214.024-0.010-0.0100.0000.0000.0000.000
164A164VAL00.02010.949-0.135-0.1350.0000.0000.0000.000
165A165THR0-0.02613.0690.0860.0860.0000.0000.0000.000
166A166LEU00.06414.635-0.019-0.0190.0000.0000.0000.000
167A167TRP0-0.05115.190-0.012-0.0120.0000.0000.0000.000
168A168TYR00.01512.3030.0050.0050.0000.0000.0000.000
169A169ARG10.75012.8750.3980.3980.0000.0000.0000.000
170A170ALA00.07818.3270.0050.0050.0000.0000.0000.000
171A171PRO00.01521.2630.0220.0220.0000.0000.0000.000
172A172GLU-1-0.69623.886-0.248-0.2480.0000.0000.0000.000
173A173ILE00.00219.3330.0170.0170.0000.0000.0000.000
174A174LEU0-0.03220.9760.0180.0180.0000.0000.0000.000
175A175LEU0-0.01824.2170.0180.0180.0000.0000.0000.000
176A176GLY00.04225.9090.0130.0130.0000.0000.0000.000
177A177CYS0-0.06825.1610.0100.0100.0000.0000.0000.000
178A178LYS10.88824.7640.1210.1210.0000.0000.0000.000
179A179TYR00.07025.4430.0040.0040.0000.0000.0000.000
180A180TYR00.05319.644-0.006-0.0060.0000.0000.0000.000
181A181SER0-0.01923.654-0.001-0.0010.0000.0000.0000.000
182A182THR00.02119.5810.0000.0000.0000.0000.0000.000
183A183ALA0-0.01520.598-0.030-0.0300.0000.0000.0000.000
184A184VAL00.00418.413-0.020-0.0200.0000.0000.0000.000
185A185ASP-1-0.70916.025-0.409-0.4090.0000.0000.0000.000
186A186ILE0-0.04217.554-0.066-0.0660.0000.0000.0000.000
187A187TRP00.08019.856-0.019-0.0190.0000.0000.0000.000
188A188SER00.00215.081-0.001-0.0010.0000.0000.0000.000
189A189LEU0-0.00115.571-0.075-0.0750.0000.0000.0000.000
190A190GLY00.01017.279-0.040-0.0400.0000.0000.0000.000
191A191CYS0-0.03217.4980.0080.0080.0000.0000.0000.000
192A192ILE00.02012.552-0.017-0.0170.0000.0000.0000.000
193A193PHE00.02716.370-0.045-0.0450.0000.0000.0000.000
194A194ALA00.06119.4970.0260.0260.0000.0000.0000.000
195A195GLU-1-0.70314.803-1.214-1.2140.0000.0000.0000.000
196A196MET0-0.06315.2450.0850.0850.0000.0000.0000.000
197A197VAL00.02519.0030.0420.0420.0000.0000.0000.000
198A198THR0-0.00921.3600.0610.0610.0000.0000.0000.000
199A199ARG10.83618.0710.2730.2730.0000.0000.0000.000
200A200ARG10.77918.4470.3300.3300.0000.0000.0000.000
201A201ALA00.01617.168-0.026-0.0260.0000.0000.0000.000
202A202LEU00.02818.7860.0780.0780.0000.0000.0000.000
203A203PHE00.02120.1250.0640.0640.0000.0000.0000.000
204A204PRO00.07419.336-0.019-0.0190.0000.0000.0000.000
205A205GLY00.02320.3820.0420.0420.0000.0000.0000.000
206A206ASP-1-0.65520.043-0.282-0.2820.0000.0000.0000.000
207A207SER0-0.00321.6680.0150.0150.0000.0000.0000.000
208A208GLU-1-0.65922.710-0.169-0.1690.0000.0000.0000.000
209A209ILE0-0.02523.7210.0040.0040.0000.0000.0000.000
210A210ASP-1-0.70524.778-0.219-0.2190.0000.0000.0000.000
211A211GLN0-0.03620.173-0.008-0.0080.0000.0000.0000.000
212A212LEU00.02123.740-0.010-0.0100.0000.0000.0000.000
213A213PHE0-0.05626.5690.0010.0010.0000.0000.0000.000
214A214ARG10.77623.6530.2590.2590.0000.0000.0000.000
215A215ILE00.00322.8250.0020.0020.0000.0000.0000.000
216A216PHE0-0.01126.4340.0050.0050.0000.0000.0000.000
217A217ARG10.84128.7780.1840.1840.0000.0000.0000.000
218A218THR00.00226.6020.0080.0080.0000.0000.0000.000
219A219LEU0-0.02427.4640.0010.0010.0000.0000.0000.000
220A220GLY00.08630.8080.0060.0060.0000.0000.0000.000
221A221THR0-0.00532.875-0.015-0.0150.0000.0000.0000.000
222A222PRO00.00630.6310.0100.0100.0000.0000.0000.000
223A223ASP-1-0.61733.952-0.113-0.1130.0000.0000.0000.000
224A224GLU-1-0.65636.726-0.116-0.1160.0000.0000.0000.000
225A225VAL00.01638.585-0.002-0.0020.0000.0000.0000.000
226A226VAL0-0.02334.719-0.003-0.0030.0000.0000.0000.000
227A227TRP0-0.04527.864-0.013-0.0130.0000.0000.0000.000
228A228PRO00.06334.6150.0030.0030.0000.0000.0000.000
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