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: 3Q99L

Calculation Name: 4FKQ-AB-MD334-md3_12ns

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: 2022-08-16

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 2636
LigandResidueName LIG
LigandFragmentNumber 299
LigandCharge
Software MIZUHO/ABINIT-MP 4.0
Total energy (hartree)
FMO2-HF: Electronic energy -18550196.819823
FMO2-HF: Nuclear repulsion 18253461.68595
FMO2-HF: Total energy -296735.133873
FMO2-MP2: Total energy -297547.719875


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.
-109.489288-100.142023100.665995-39.645231-70.3680300.100165


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.
-174.249-191.001181.396-71.63-93.021-0.08
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 : -0.081 / 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].
1A1MET10.77711.6980.7700.7700.0000.0000.0000.000
2A2GLU-1-0.64015.230-0.415-0.4150.0000.0000.0000.000
3A3ASN00.01914.3290.2860.2860.0000.0000.0000.000
4A4PHE0-0.01111.036-0.159-0.1590.0000.0000.0000.000
5A5GLN00.02713.0360.1530.1530.0000.0000.0000.000
6A6LYS10.86410.720-0.459-0.4590.0000.0000.0000.000
7A7VAL00.0418.7730.1080.1080.0000.0000.0000.000
8A8GLU-1-0.6974.7205.2565.453-0.001-0.005-0.1920.000
9A9LYS10.8497.351-4.471-4.4710.0000.0000.0000.000
10A10ILE0-0.0322.652-3.3220.4343.926-1.401-6.2820.006
11A11GLY00.0653.9441.9272.8310.082-0.234-0.7510.000
12A12GLU-1-0.7336.5570.7480.7480.0000.0000.0000.000
13A13GLY00.1066.8891.5461.5460.0000.0000.0000.000
14A14THR00.0127.991-0.379-0.3790.0000.0000.0000.000
15A15TYR0-0.0618.084-0.093-0.0930.0000.0000.0000.000
16A16GLY00.0347.122-0.720-0.7200.0000.0000.0000.000
17A17VAL0-0.0407.6841.2141.2140.0000.0000.0000.000
18A18VAL0-0.0082.954-5.204-2.3131.173-0.779-3.2840.006
19A19TYR00.0356.2751.9201.9200.0000.0000.0000.000
20A20LYS10.8664.604-1.694-1.324-0.001-0.012-0.3570.000
21A21ALA00.0146.3110.4650.4650.0000.0000.0000.000
22A22ARG10.8218.9220.3080.3080.0000.0000.0000.000
23A23ASN00.00311.3890.2320.2320.0000.0000.0000.000
24A24LYS10.91212.7900.6620.6620.0000.0000.0000.000
25A25LEU00.01016.0790.1510.1510.0000.0000.0000.000
26A26THR00.02414.3770.1030.1030.0000.0000.0000.000
27A27GLY00.06115.0740.0800.0800.0000.0000.0000.000
28A28GLU-1-0.6909.570-2.523-2.5230.0000.0000.0000.000
29A29VAL00.0316.316-0.050-0.0500.0000.0000.0000.000
30A30VAL0-0.0485.786-0.436-0.4360.0000.0000.0000.000
31A31ALA00.0062.606-0.6250.7441.874-0.924-2.3200.004
32A32LEU0-0.0244.451-1.973-1.7050.000-0.025-0.2420.000
33A33LYS10.8132.8639.94211.1870.027-0.407-0.8650.001
34A34LYS10.8676.717-0.193-0.1930.0000.0000.0000.000
35A35ILE0-0.0497.801-0.024-0.0240.0000.0000.0000.000
36A36ARG10.81310.348-0.866-0.8660.0000.0000.0000.000
37A37LEU0-0.05312.1440.1530.1530.0000.0000.0000.000
38A38ASP-1-0.65014.133-0.009-0.0090.0000.0000.0000.000
39A39THR00.01117.439-0.107-0.1070.0000.0000.0000.000
40A40GLU-1-0.61419.277-0.139-0.1390.0000.0000.0000.000
41A41THR00.01219.745-0.017-0.0170.0000.0000.0000.000
42A42GLU-1-0.60221.419-0.310-0.3100.0000.0000.0000.000
43A43GLY00.07218.4440.0670.0670.0000.0000.0000.000
44A44VAL00.01413.673-0.033-0.0330.0000.0000.0000.000
45A45PRO00.03616.2920.0070.0070.0000.0000.0000.000
46A46SER0-0.01418.153-0.157-0.1570.0000.0000.0000.000
47A47THR00.01719.4490.0010.0010.0000.0000.0000.000
48A48ALA00.00114.466-0.059-0.0590.0000.0000.0000.000
49A49ILE0-0.00114.126-0.217-0.2170.0000.0000.0000.000
50A50ARG10.85315.6930.8760.8760.0000.0000.0000.000
51A51GLU-1-0.63415.201-1.351-1.3510.0000.0000.0000.000
52A52ILE00.0488.830-0.051-0.0510.0000.0000.0000.000
53A53SER00.03911.672-0.334-0.3340.0000.0000.0000.000
54A54LEU00.02513.933-0.009-0.0090.0000.0000.0000.000
55A55LEU00.0637.9150.1810.1810.0000.0000.0000.000
56A56LYS10.77410.9812.1552.1550.0000.0000.0000.000
57A57GLU-1-0.63612.033-1.534-1.5340.0000.0000.0000.000
58A58LEU0-0.0369.7970.2960.2960.0000.0000.0000.000
59A59ASN00.03410.586-0.734-0.7340.0000.0000.0000.000
60A60HIS00.07311.5280.2150.2150.0000.0000.0000.000
61A61PRO00.07211.433-0.348-0.3480.0000.0000.0000.000
62A62ASN00.00911.163-0.034-0.0340.0000.0000.0000.000
63A63ILE0-0.0377.5760.1720.1720.0000.0000.0000.000
64A64VAL00.0072.530-1.701-0.7952.124-0.733-2.2980.007
65A65LYS10.8205.7032.5842.5840.0000.0000.0000.000
66A66LEU00.0125.839-1.413-1.4130.0000.0000.0000.000
67A67LEU0-0.0727.1231.0251.0250.0000.0000.0000.000
68A68ASP-1-0.6898.689-1.442-1.4420.0000.0000.0000.000
69A69VAL00.0309.269-0.630-0.6300.0000.0000.0000.000
70A70ILE00.04711.7620.3570.3570.0000.0000.0000.000
71A71HIS00.00613.733-0.268-0.2680.0000.0000.0000.000
72A72THR0-0.02416.1790.1390.1390.0000.0000.0000.000
73A73GLU-1-0.62418.265-0.292-0.2920.0000.0000.0000.000
74A74ASN0-0.02219.2960.1550.1550.0000.0000.0000.000
75A75LYS10.80314.4680.2940.2940.0000.0000.0000.000
76A76LEU00.01710.663-0.020-0.0200.0000.0000.0000.000
77A77TYR0-0.00910.239-0.005-0.0050.0000.0000.0000.000
78A78LEU0-0.0506.220-0.006-0.0060.0000.0000.0000.000
79A79VAL00.0246.031-0.312-0.3120.0000.0000.0000.000
80A80PHE00.0112.323-4.052-1.6021.537-1.056-2.932-0.007
81A81GLU-1-0.6283.898-4.625-3.1950.001-0.716-0.715-0.003
82A82PHE00.0371.748-23.733-24.59416.368-8.172-7.334-0.051
83A83LEU0-0.0151.799-5.547-11.31812.349-2.531-4.0490.025
84A84HIS00.0192.002-12.903-8.86610.661-5.257-9.442-0.018
85A85GLN00.0511.781-16.974-22.91222.480-6.926-9.617-0.051
86A86ASP-1-0.7042.7296.9679.0360.3940.003-2.466-0.006
87A87LEU00.0254.4480.1440.3390.000-0.019-0.1760.000
88A88LYS10.8587.265-2.909-2.9090.0000.0000.0000.000
89A89LYS10.8662.078-20.565-21.3015.872-1.922-3.2140.022
90A90PHE0-0.0227.273-0.403-0.4030.0000.0000.0000.000
91A91MET00.0229.012-0.092-0.0920.0000.0000.0000.000
92A92ASP-1-0.67110.3252.5352.5350.0000.0000.0000.000
93A93ALA00.0139.469-0.166-0.1660.0000.0000.0000.000
94A94SER00.02711.469-0.281-0.2810.0000.0000.0000.000
95A95ALA0-0.01814.574-0.163-0.1630.0000.0000.0000.000
96A96LEU0-0.01616.744-0.088-0.0880.0000.0000.0000.000
97A97THR0-0.04716.611-0.035-0.0350.0000.0000.0000.000
98A98GLY00.07418.451-0.098-0.0980.0000.0000.0000.000
99A99ILE0-0.02914.4080.0330.0330.0000.0000.0000.000
100A100PRO0-0.01417.185-0.042-0.0420.0000.0000.0000.000
101A101LEU00.04719.226-0.037-0.0370.0000.0000.0000.000
102A102PRO0-0.00321.179-0.041-0.0410.0000.0000.0000.000
103A103LEU00.00813.951-0.071-0.0710.0000.0000.0000.000
104A104ILE00.01517.474-0.076-0.0760.0000.0000.0000.000
105A105LYS10.82618.5270.0880.0880.0000.0000.0000.000
106A106SER0-0.01318.131-0.045-0.0450.0000.0000.0000.000
107A107TYR00.01611.637-0.164-0.1640.0000.0000.0000.000
108A108LEU0-0.01916.269-0.107-0.1070.0000.0000.0000.000
109A109PHE00.04117.968-0.079-0.0790.0000.0000.0000.000
110A110GLN0-0.00916.045-0.067-0.0670.0000.0000.0000.000
111A111LEU0-0.00312.745-0.163-0.1630.0000.0000.0000.000
112A112LEU00.00815.186-0.142-0.1420.0000.0000.0000.000
113A113GLN00.01717.930-0.152-0.1520.0000.0000.0000.000
114A114GLY00.05113.765-0.095-0.0950.0000.0000.0000.000
115A115LEU00.00713.845-0.154-0.1540.0000.0000.0000.000
116A116ALA00.03115.185-0.012-0.0120.0000.0000.0000.000
117A117PHE0-0.03613.9240.0040.0040.0000.0000.0000.000
118A118CYS0-0.03812.620-0.127-0.1270.0000.0000.0000.000
119A119HIS00.01815.1160.1230.1230.0000.0000.0000.000
120A120SER00.00918.3040.1540.1540.0000.0000.0000.000
121A121HIS0-0.00314.8420.1390.1390.0000.0000.0000.000
122A122ARG10.78017.7291.3371.3370.0000.0000.0000.000
123A123VAL00.03713.168-0.007-0.0070.0000.0000.0000.000
124A124LEU00.00114.4750.1700.1700.0000.0000.0000.000
125A125HIS00.0136.716-0.076-0.0760.0000.0000.0000.000
126A126ARG10.87310.7770.9690.9690.0000.0000.0000.000
127A127ASP-1-0.6407.930-0.584-0.5840.0000.0000.0000.000
128A128LEU0-0.0178.6150.1080.1080.0000.0000.0000.000
129A129LYS10.8287.695-0.624-0.6240.0000.0000.0000.000
130A130PRO00.0617.8550.2290.2290.0000.0000.0000.000
131A131GLN00.0036.208-0.466-0.4660.0000.0000.0000.000
132A132ASN0-0.0613.8143.4814.3160.018-0.244-0.6090.001
133A133LEU0-0.0034.689-2.482-2.2480.000-0.016-0.2170.000
134A134LEU0-0.0112.652-3.659-0.8094.887-1.371-6.3650.010
135A135ILE00.0136.068-0.208-0.2080.0000.0000.0000.000
136A136ASN00.0497.065-0.906-0.9060.0000.0000.0000.000
137A137THR00.0749.1540.2580.2580.0000.0000.0000.000
138A138GLU-1-0.65410.992-1.004-1.0040.0000.0000.0000.000
139A139GLY0-0.00313.3330.1560.1560.0000.0000.0000.000
140A140ALA0-0.01312.3090.0300.0300.0000.0000.0000.000
141A141ILE0-0.01510.109-0.085-0.0850.0000.0000.0000.000
142A142LYS10.7507.0813.0833.0830.0000.0000.0000.000
143A143LEU00.0278.4770.5150.5150.0000.0000.0000.000
144A144ALA00.0783.105-2.297-0.9370.542-0.437-1.4650.005
145A145ASP-1-0.6251.693-27.950-33.06616.349-6.314-4.920-0.048
146A146PHE00.0553.8472.0462.4470.004-0.147-0.257-0.001
147A147GLY00.0387.609-0.583-0.5830.0000.0000.0000.000
148A148LEU00.0304.9060.5060.5060.0000.0000.0000.000
149A149ALA0-0.0268.8190.4670.4670.0000.0000.0000.000
150A150ARG10.80111.1291.6441.6440.0000.0000.0000.000
151A151ALA00.01712.252-0.066-0.0660.0000.0000.0000.000
152A152PHE00.0278.9630.1980.1980.0000.0000.0000.000
153A153GLY00.05213.9890.2330.2330.0000.0000.0000.000
154A154VAL00.00411.704-0.262-0.2620.0000.0000.0000.000
155A155PRO0-0.02213.5870.1350.1350.0000.0000.0000.000
156A156VAL00.03815.2500.0430.0430.0000.0000.0000.000
157A157ARG10.77217.097-0.242-0.2420.0000.0000.0000.000
158A158THR00.02113.967-0.159-0.1590.0000.0000.0000.000
159A159TYR00.03014.342-0.042-0.0420.0000.0000.0000.000
160A160THR00.00716.173-0.027-0.0270.0000.0000.0000.000
161A161HIS00.06118.6500.0370.0370.0000.0000.0000.000
162A162GLU-1-0.73916.9241.4891.4890.0000.0000.0000.000
163A163VAL00.01518.240-0.127-0.1270.0000.0000.0000.000
164A164VAL00.07012.9690.1990.1990.0000.0000.0000.000
165A165THR00.01112.764-0.158-0.1580.0000.0000.0000.000
166A166LEU0-0.01115.738-0.183-0.1830.0000.0000.0000.000
167A167TRP0-0.02316.104-0.049-0.0490.0000.0000.0000.000
168A168TYR00.05613.426-0.034-0.0340.0000.0000.0000.000
169A169ARG10.78616.504-0.173-0.1730.0000.0000.0000.000
170A170ALA0-0.01118.1930.0310.0310.0000.0000.0000.000
171A171PRO00.04920.7080.0000.0000.0000.0000.0000.000
172A172GLU-1-0.71022.700-0.276-0.2760.0000.0000.0000.000
173A173ILE0-0.01819.240-0.007-0.0070.0000.0000.0000.000
174A174LEU0-0.00422.1370.0240.0240.0000.0000.0000.000
175A175LEU0-0.03224.5860.0210.0210.0000.0000.0000.000
176A176GLY00.07125.912-0.016-0.0160.0000.0000.0000.000
177A177CYS0-0.06525.028-0.015-0.0150.0000.0000.0000.000
178A178LYS10.85322.8530.2210.2210.0000.0000.0000.000
179A179TYR00.02022.617-0.050-0.0500.0000.0000.0000.000
180A180TYR00.01517.8230.0160.0160.0000.0000.0000.000
181A181SER00.03921.604-0.083-0.0830.0000.0000.0000.000
182A182THR00.03218.0830.0120.0120.0000.0000.0000.000
183A183ALA00.04518.967-0.002-0.0020.0000.0000.0000.000
184A184VAL0-0.01616.6370.0640.0640.0000.0000.0000.000
185A185ASP-1-0.72513.976-1.105-1.1050.0000.0000.0000.000
186A186ILE0-0.09216.2280.0630.0630.0000.0000.0000.000
187A187TRP00.06919.1840.0350.0350.0000.0000.0000.000
188A188SER0-0.01214.1920.0810.0810.0000.0000.0000.000
189A189LEU00.02014.8010.1250.1250.0000.0000.0000.000
190A190GLY00.05516.1970.0880.0880.0000.0000.0000.000
191A191CYS0-0.05117.3290.0750.0750.0000.0000.0000.000
192A192ILE00.00111.8660.1600.1600.0000.0000.0000.000
193A193PHE00.01316.0120.0610.0610.0000.0000.0000.000
194A194ALA00.05418.9150.0190.0190.0000.0000.0000.000
195A195GLU-1-0.76614.7491.2811.2810.0000.0000.0000.000
196A196MET0-0.02314.0620.0020.0020.0000.0000.0000.000
197A197VAL00.00017.8090.0090.0090.0000.0000.0000.000
198A198THR0-0.02220.6300.0080.0080.0000.0000.0000.000
199A199ARG10.88618.824-0.632-0.6320.0000.0000.0000.000
200A200ARG10.76614.207-1.468-1.4680.0000.0000.0000.000
201A201ALA00.02218.915-0.115-0.1150.0000.0000.0000.000
202A202LEU00.03320.095-0.030-0.0300.0000.0000.0000.000
203A203PHE0-0.02221.446-0.044-0.0440.0000.0000.0000.000
204A204PRO00.08120.9370.0060.0060.0000.0000.0000.000
205A205GLY00.05522.0120.0480.0480.0000.0000.0000.000
206A206ASP-1-0.69321.5100.7470.7470.0000.0000.0000.000
207A207SER00.04223.396-0.028-0.0280.0000.0000.0000.000
208A208GLU-1-0.67022.126-0.002-0.0020.0000.0000.0000.000
209A209ILE00.02124.789-0.032-0.0320.0000.0000.0000.000
210A210ASP-1-0.71126.1760.4230.4230.0000.0000.0000.000
211A211GLN0-0.00120.5740.0340.0340.0000.0000.0000.000
212A212LEU0-0.01825.407-0.009-0.0090.0000.0000.0000.000
213A213PHE00.00027.360-0.018-0.0180.0000.0000.0000.000
214A214ARG10.80125.236-0.440-0.4400.0000.0000.0000.000
215A215ILE0-0.00623.615-0.007-0.0070.0000.0000.0000.000
216A216PHE0-0.00927.453-0.012-0.0120.0000.0000.0000.000
217A217ARG10.80831.181-0.257-0.2570.0000.0000.0000.000
218A218THR0-0.00427.9790.0130.0130.0000.0000.0000.000
219A219LEU0-0.04326.706-0.009-0.0090.0000.0000.0000.000
220A220GLY00.07031.018-0.030-0.0300.0000.0000.0000.000
221A221THR0-0.02832.584-0.002-0.0020.0000.0000.0000.000
222A222PRO00.00830.990-0.011-0.0110.0000.0000.0000.000
223A223ASP-1-0.63233.731-0.039-0.0390.0000.0000.0000.000
224A224GLU-1-0.68235.922-0.110-0.1100.0000.0000.0000.000
225A225VAL00.04137.957-0.015-0.0150.0000.0000.0000.000
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