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: 825ZY

Calculation Name: 4FKS-AB-MD340-md3_18ns

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: 2022-10-14

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 2682
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603
Total energy (hartree)
FMO2-HF: Electronic energy -18930036.579539
FMO2-HF: Nuclear repulsion 18629342.529006
FMO2-HF: Total energy -300694.050532
FMO2-MP2: Total energy -301516.048428


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.
-109.320213-86.11052474.260021-32.034910-65.4348000.064583


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.
-144.963-112.38198.827-47.887-83.522-0.068
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 : -0.069 / q_NPA : -0.036
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].
1A1MET10.7110.88814.7170.2130.2130.0000.0000.0000.000
2A2GLU-1-0.611-0.63518.347-0.138-0.1380.0000.0000.0000.000
3A3ASN00.0650.06014.1620.0850.0850.0000.0000.0000.000
4A4PHE00.0140.02510.625-0.058-0.0580.0000.0000.0000.000
5A5GLN00.0440.05913.073-0.007-0.0070.0000.0000.0000.000
6A6LYS10.8730.95110.978-0.672-0.6720.0000.0000.0000.000
7A7VAL00.0080.0429.881-0.005-0.0050.0000.0000.0000.000
8A8GLU-1-0.684-0.6087.0731.6811.6810.0000.0000.0000.000
9A9LYS10.8270.9024.545-4.128-4.004-0.001-0.015-0.1080.000
10A10ILE0-0.0100.0192.386-3.4241.6646.733-2.662-9.1600.023
11A11GLY00.0850.0551.690-19.436-26.23319.225-7.342-5.087-0.069
12A12GLU-1-0.687-0.7184.3543.9634.4530.001-0.131-0.3610.000
13A13GLY00.0540.0794.851-2.372-2.3720.0000.0000.0000.000
14A14THR00.013-0.0025.8800.6550.6550.0000.0000.0000.000
15A15TYR00.011-0.0116.0790.4240.4240.0000.0000.0000.000
16A16GLY00.0650.0177.0950.3510.3510.0000.0000.0000.000
17A17VAL0-0.102-0.0166.319-0.647-0.6470.0000.0000.0000.000
18A18VAL00.0440.0152.956-2.178-0.5592.728-0.935-3.4120.005
19A19TYR00.000-0.0086.091-0.1890.008-0.001-0.008-0.1880.000
20A20LYS10.8220.9285.4310.2140.2140.0000.0000.0000.000
21A21ALA00.005-0.0206.8760.0860.0860.0000.0000.0000.000
22A22ARG10.8610.8989.1130.0340.0340.0000.0000.0000.000
23A23ASN00.0160.04111.2160.1300.1300.0000.0000.0000.000
24A24LYS10.8550.92212.7560.2080.2080.0000.0000.0000.000
25A25LEU0-0.0070.04015.9240.0560.0560.0000.0000.0000.000
26A26THR0-0.011-0.02214.3010.0400.0400.0000.0000.0000.000
27A27GLY00.0920.07815.1420.0150.0150.0000.0000.0000.000
28A28GLU-1-0.701-0.6359.688-1.111-1.1110.0000.0000.0000.000
29A29VAL00.0010.0077.231-0.074-0.0740.0000.0000.0000.000
30A30VAL0-0.0420.0185.593-0.256-0.2560.0000.0000.0000.000
31A31ALA0-0.014-0.0032.483-0.7300.6542.645-1.138-2.8910.008
32A32LEU0-0.0110.0084.532-1.395-0.9950.000-0.034-0.3660.000
33A33LYS10.8100.8842.375-4.782-3.6543.858-1.234-3.7520.016
34A34LYS10.8030.8836.747-0.180-0.1800.0000.0000.0000.000
35A35ILE00.0420.0557.005-0.079-0.0790.0000.0000.0000.000
36A36ARG10.8580.9619.9310.3910.3910.0000.0000.0000.000
37A37LEU00.0200.02012.719-0.024-0.0240.0000.0000.0000.000
38A38ASP-1-0.657-0.68915.873-0.182-0.1820.0000.0000.0000.000
39A39THR0-0.0290.00718.8070.0150.0150.0000.0000.0000.000
40A40GLU-1-0.649-0.67021.709-0.113-0.1130.0000.0000.0000.000
41A41THR0-0.0210.02919.1360.0140.0140.0000.0000.0000.000
42A42GLU-1-0.606-0.59220.968-0.123-0.1230.0000.0000.0000.000
43A43GLY00.0510.04419.0370.0000.0000.0000.0000.0000.000
44A44VAL0-0.0180.00414.8240.0040.0040.0000.0000.0000.000
45A45PRO00.0850.09217.9420.0030.0030.0000.0000.0000.000
46A46SER0-0.004-0.05419.351-0.027-0.0270.0000.0000.0000.000
47A47THR00.0060.00020.629-0.028-0.0280.0000.0000.0000.000
48A48ALA00.0100.02515.667-0.020-0.0200.0000.0000.0000.000
49A49ILE0-0.049-0.00715.137-0.040-0.0400.0000.0000.0000.000
50A50ARG10.8180.91315.3860.4680.4680.0000.0000.0000.000
51A51GLU-1-0.680-0.68913.593-0.588-0.5880.0000.0000.0000.000
52A52ILE00.0170.03210.112-0.016-0.0160.0000.0000.0000.000
53A53SER00.005-0.0129.453-0.063-0.0630.0000.0000.0000.000
54A54LEU0-0.0230.01610.961-0.142-0.1420.0000.0000.0000.000
55A55LEU00.0030.0104.764-0.0680.004-0.001-0.002-0.0690.000
56A56LYS10.8040.8978.6750.9340.9340.0000.0000.0000.000
57A57GLU-1-0.723-0.73310.655-0.514-0.5140.0000.0000.0000.000
58A58LEU00.0020.02311.1230.0740.0740.0000.0000.0000.000
59A59ASN0-0.044-0.00112.090-0.201-0.2010.0000.0000.0000.000
60A60HIS00.0780.08012.2200.0760.0760.0000.0000.0000.000
61A61PRO00.1210.06411.720-0.200-0.2000.0000.0000.0000.000
62A62ASN0-0.045-0.02711.302-0.084-0.0840.0000.0000.0000.000
63A63ILE0-0.062-0.0228.660-0.002-0.0020.0000.0000.0000.000
64A64VAL00.0120.0222.329-1.695-0.5851.394-0.627-1.8770.005
65A65LYS10.8800.9465.6271.8241.8240.0000.0000.0000.000
66A66LEU0-0.0020.0105.132-1.316-1.246-0.001-0.004-0.0640.000
67A67LEU00.0010.0046.4300.4930.4930.0000.0000.0000.000
68A68ASP-1-0.707-0.6928.929-0.342-0.3420.0000.0000.0000.000
69A69VAL00.0520.0419.584-0.125-0.1250.0000.0000.0000.000
70A70ILE0-0.0570.0129.8220.0900.0900.0000.0000.0000.000
71A71HIS00.0380.02612.9630.0360.0360.0000.0000.0000.000
72A72THR0-0.0100.00714.8280.0030.0030.0000.0000.0000.000
73A73GLU-1-0.619-0.58217.160-0.069-0.0690.0000.0000.0000.000
74A74ASN0-0.0100.00019.7470.0030.0030.0000.0000.0000.000
75A75LYS10.8580.97415.7870.1040.1040.0000.0000.0000.000
76A76LEU00.0330.02511.518-0.023-0.0230.0000.0000.0000.000
77A77TYR0-0.060-0.0549.8660.0410.0410.0000.0000.0000.000
78A78LEU0-0.0170.0015.753-0.064-0.0640.0000.0000.0000.000
79A79VAL00.0160.0146.0330.3210.3210.0000.0000.0000.000
80A80PHE00.0270.0012.185-4.208-1.3783.621-1.477-4.973-0.009
81A81GLU-1-0.644-0.7083.540-3.097-1.8990.003-0.500-0.701-0.002
82A82PHE0-0.0190.0031.814-20.809-18.94810.918-6.033-6.746-0.043
83A83LEU00.012-0.0041.802-6.616-12.06513.434-3.295-4.6890.022
84A84HIS00.0490.0652.422-8.534-5.5392.040-1.697-3.338-0.021
85A85GLN0-0.003-0.0033.063-4.9680.1412.073-1.963-5.2190.003
86A86ASP-1-0.658-0.6922.778-19.332-16.0000.765-0.889-3.208-0.014
87A87LEU00.0390.0124.6491.5351.7270.000-0.010-0.1820.000
88A88LYS10.8390.9377.1162.0912.0910.0000.0000.0000.000
89A89LYS10.8490.9262.697-6.505-4.4070.786-0.667-2.2170.009
90A90PHE0-0.004-0.0015.7760.9550.9550.0000.0000.0000.000
91A91MET00.001-0.0028.0570.1060.1060.0000.0000.0000.000
92A92ASP-1-0.707-0.6448.0951.0931.0930.0000.0000.0000.000
93A93ALA00.0230.0347.1790.1230.1230.0000.0000.0000.000
94A94SER0-0.043-0.0229.219-0.113-0.1130.0000.0000.0000.000
95A95ALA00.0550.04012.741-0.136-0.1360.0000.0000.0000.000
96A96LEU00.0370.02814.708-0.087-0.0870.0000.0000.0000.000
97A97THR00.0360.06714.625-0.035-0.0350.0000.0000.0000.000
98A98GLY00.0670.06315.764-0.076-0.0760.0000.0000.0000.000
99A99ILE0-0.0210.02813.0220.0750.0750.0000.0000.0000.000
100A100PRO00.0240.01516.345-0.065-0.0650.0000.0000.0000.000
101A101LEU00.0600.03219.336-0.061-0.0610.0000.0000.0000.000
102A102PRO00.0380.03721.708-0.052-0.0520.0000.0000.0000.000
103A103LEU00.0110.03314.388-0.037-0.0370.0000.0000.0000.000
104A104ILE0-0.033-0.01117.536-0.107-0.1070.0000.0000.0000.000
105A105LYS10.7910.88718.6590.1480.1480.0000.0000.0000.000
106A106SER00.0040.00618.619-0.054-0.0540.0000.0000.0000.000
107A107TYR0-0.028-0.08612.094-0.062-0.0620.0000.0000.0000.000
108A108LEU0-0.017-0.00416.744-0.074-0.0740.0000.0000.0000.000
109A109PHE00.0140.02218.972-0.030-0.0300.0000.0000.0000.000
110A110GLN00.0670.04815.163-0.124-0.1240.0000.0000.0000.000
111A111LEU0-0.009-0.01712.148-0.050-0.0500.0000.0000.0000.000
112A112LEU0-0.022-0.00415.5620.0020.0020.0000.0000.0000.000
113A113GLN00.0010.04917.441-0.020-0.0200.0000.0000.0000.000
114A114GLY00.0360.02814.1900.0120.0120.0000.0000.0000.000
115A115LEU00.005-0.00914.948-0.001-0.0010.0000.0000.0000.000
116A116ALA0-0.001-0.02116.1840.0430.0430.0000.0000.0000.000
117A117PHE00.0170.03915.1920.0270.0270.0000.0000.0000.000
118A118CYS0-0.0140.00013.1580.0140.0140.0000.0000.0000.000
119A119HIS00.0090.03516.5340.0640.0640.0000.0000.0000.000
120A120SER00.0190.00319.8550.0480.0480.0000.0000.0000.000
121A121HIS0-0.0200.03616.7340.0500.0500.0000.0000.0000.000
122A122ARG10.7970.90818.7870.4660.4660.0000.0000.0000.000
123A123VAL0-0.0290.00115.3930.0160.0160.0000.0000.0000.000
124A124LEU0-0.020-0.00916.793-0.003-0.0030.0000.0000.0000.000
125A125HIS00.0000.0168.6440.0410.0410.0000.0000.0000.000
126A126ARG10.8220.89913.6030.4960.4960.0000.0000.0000.000
127A127ASP-1-0.661-0.7369.825-0.987-0.9870.0000.0000.0000.000
128A128LEU00.0570.06510.034-0.160-0.1600.0000.0000.0000.000
129A129LYS10.8410.9257.8191.3861.3860.0000.0000.0000.000
130A130PRO00.0540.0348.654-0.299-0.2990.0000.0000.0000.000
131A131GLN0-0.0080.0174.507-1.274-1.109-0.001-0.011-0.1530.000
132A132ASN0-0.040-0.0134.218-2.483-2.0270.003-0.058-0.4010.000
133A133LEU00.0300.0215.5350.6800.6800.0000.0000.0000.000
134A134LEU00.0130.0092.777-4.672-1.9394.003-1.139-5.5970.002
135A135ILE0-0.022-0.0066.1400.6890.6890.0000.0000.0000.000
136A136ASN00.0130.0076.479-0.173-0.1730.0000.0000.0000.000
137A137THR00.0760.0508.8490.0300.0300.0000.0000.0000.000
138A138GLU-1-0.677-0.63011.416-0.518-0.5180.0000.0000.0000.000
139A139GLY00.0560.04113.419-0.005-0.0050.0000.0000.0000.000
140A140ALA00.0110.03912.9840.0140.0140.0000.0000.0000.000
141A141ILE00.0150.03510.429-0.114-0.1140.0000.0000.0000.000
142A142LYS10.7280.8496.7942.4652.4650.0000.0000.0000.000
143A143LEU00.0210.0068.286-0.054-0.0540.0000.0000.0000.000
144A144ALA00.0580.0243.419-0.762-0.1500.034-0.150-0.4960.001
145A145ASP-1-0.694-0.7184.685-1.059-0.864-0.001-0.014-0.1800.000
146A146PHE00.0540.0546.284-0.209-0.2090.0000.0000.0000.000
147A147GLY00.0730.0389.581-0.045-0.0450.0000.0000.0000.000
148A148LEU0-0.029-0.0027.7840.0430.0430.0000.0000.0000.000
149A149ALA00.0290.00711.1280.0120.0120.0000.0000.0000.000
150A150ARG10.8460.89713.3030.4140.4140.0000.0000.0000.000
151A151ALA0-0.0140.04013.5540.0260.0260.0000.0000.0000.000
152A152PHE0-0.016-0.01111.8210.0290.0290.0000.0000.0000.000
153A153GLY00.0500.06615.7810.0250.0250.0000.0000.0000.000
154A154VAL0-0.005-0.00214.107-0.041-0.0410.0000.0000.0000.000
155A155PRO0-0.0580.01910.4650.0500.0500.0000.0000.0000.000
156A156VAL00.0470.01213.498-0.028-0.0280.0000.0000.0000.000
157A157ARG10.8230.94014.5050.2330.2330.0000.0000.0000.000
158A158THR00.0810.08810.788-0.018-0.0180.0000.0000.0000.000
159A159TYR0-0.029-0.0148.9970.0730.0730.0000.0000.0000.000
160A160THR0-0.009-0.00712.7580.0710.0710.0000.0000.0000.000
161A161HIS00.0340.04414.8840.0630.0630.0000.0000.0000.000
162A162GLU-1-0.681-0.65713.885-0.096-0.0960.0000.0000.0000.000
163A163VAL00.0110.00814.797-0.086-0.0860.0000.0000.0000.000
164A164VAL0-0.0340.02211.172-0.080-0.0800.0000.0000.0000.000
165A165THR00.007-0.00613.5820.0430.0430.0000.0000.0000.000
166A166LEU00.0310.02814.792-0.090-0.0900.0000.0000.0000.000
167A167TRP0-0.0120.00016.334-0.005-0.0050.0000.0000.0000.000
168A168TYR00.0330.01912.8110.0260.0260.0000.0000.0000.000
169A169ARG10.8520.94814.5850.5450.5450.0000.0000.0000.000
170A170ALA00.0380.02418.7500.0280.0280.0000.0000.0000.000
171A171PRO00.0390.01621.5670.0100.0100.0000.0000.0000.000
172A172GLU-1-0.723-0.84623.734-0.311-0.3110.0000.0000.0000.000
173A173ILE00.0170.01618.7600.0120.0120.0000.0000.0000.000
174A174LEU0-0.0080.03821.3650.0150.0150.0000.0000.0000.000
175A175LEU0-0.0150.01124.4430.0230.0230.0000.0000.0000.000
176A176GLY00.0480.02626.3350.0180.0180.0000.0000.0000.000
177A177CYS0-0.0490.00125.9750.0030.0030.0000.0000.0000.000
178A178LYS10.8230.95324.2790.2100.2100.0000.0000.0000.000
179A179TYR00.0300.05224.513-0.022-0.0220.0000.0000.0000.000
180A180TYR00.0260.05719.2390.0000.0000.0000.0000.0000.000
181A181SER00.002-0.03722.716-0.019-0.0190.0000.0000.0000.000
182A182THR00.007-0.02620.557-0.003-0.0030.0000.0000.0000.000
183A183ALA00.0160.02420.646-0.030-0.0300.0000.0000.0000.000
184A184VAL0-0.0140.00818.0310.0030.0030.0000.0000.0000.000
185A185ASP-1-0.705-0.80916.059-0.658-0.6580.0000.0000.0000.000
186A186ILE0-0.042-0.01117.548-0.035-0.0350.0000.0000.0000.000
187A187TRP00.0730.04620.0060.0150.0150.0000.0000.0000.000
188A188SER00.0120.00614.924-0.002-0.0020.0000.0000.0000.000
189A189LEU0-0.0060.00816.190-0.048-0.0480.0000.0000.0000.000
190A190GLY00.0550.02417.4370.0100.0100.0000.0000.0000.000
191A191CYS0-0.045-0.02118.0020.0400.0400.0000.0000.0000.000
192A192ILE00.0030.02012.9220.0040.0040.0000.0000.0000.000
193A193PHE00.011-0.00216.4840.0430.0430.0000.0000.0000.000
194A194ALA00.0200.01019.5480.0540.0540.0000.0000.0000.000
195A195GLU-1-0.660-0.66915.739-0.309-0.3090.0000.0000.0000.000
196A196MET0-0.0480.01414.6840.0840.0840.0000.0000.0000.000
197A197VAL00.0210.02317.7240.0790.0790.0000.0000.0000.000
198A198THR0-0.0070.01120.4590.0520.0520.0000.0000.0000.000
199A199ARG10.8430.96016.790-0.115-0.1150.0000.0000.0000.000
200A200ARG10.8710.97018.3690.1500.1500.0000.0000.0000.000
201A201ALA00.0590.05119.771-0.048-0.0480.0000.0000.0000.000
202A202LEU00.0100.04820.7230.0460.0460.0000.0000.0000.000
203A203PHE00.0220.01621.5870.0410.0410.0000.0000.0000.000
204A204PRO00.0690.07320.823-0.044-0.0440.0000.0000.0000.000
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