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: 7241K

Calculation Name: 3O3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O3V

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptAll
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water No
Procedure Auto-FMO protocol ver. 2.20220422
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 333
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -5186352.254855
FMO2-HF: Nuclear repulsion 5058397.931535
FMO2-HF: Total energy -127954.323321
FMO2-MP2: Total energy -128329.336156


3D Structure
Snapshot
 
Ligand structure

ligand structure
Ligand Interaction
ligand interaction
Ligand binding energy
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.
N/AN/AN/AN/AN/AN/A


Interactive mode: IFIE and PIEDA for fragment #1(A:41:GLU)


Summations of interaction energy for fragment #1(A:41:GLU)
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.
-64.948-62.030.023-1.282-1.660.005
Interaction energy analysis for fragmet #1(A:41:GLU)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : -1 / q_Mulliken : -0.840 / q_NPA : -0.920
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].
3A43LEU00.0270.0163.8800.1581.827-0.018-0.870-0.7820.003
4A44SER00.0390.0116.916-1.171-1.1710.0000.0000.0000.000
5A45THR00.0060.0054.137-6.361-5.9570.003-0.141-0.2660.001
6A46LEU00.0150.0224.834-2.260-2.2600.0000.0000.0000.000
7A47ILE00.0280.0066.290-3.212-3.2120.0000.0000.0000.000
8A48HIS0-0.0020.0049.634-2.128-2.1280.0000.0000.0000.000
9A49GLN0-0.025-0.0257.722-0.658-0.6580.0000.0000.0000.000
10A50ARG10.8300.8589.541-27.947-27.9470.0000.0000.0000.000
11A51MET0-0.0320.00711.669-1.664-1.6640.0000.0000.0000.000
12A52GLN0-0.029-0.01212.683-1.260-1.2600.0000.0000.0000.000
13A53GLU-1-0.846-0.88412.14522.60622.6060.0000.0000.0000.000
14A54ALA0-0.009-0.00814.974-1.342-1.3420.0000.0000.0000.000
15A55LYS10.8260.89817.369-18.426-18.4260.0000.0000.0000.000
16A56VAL00.0400.00818.232-0.770-0.7700.0000.0000.0000.000
17A57PRO0-0.045-0.01920.2240.4850.4850.0000.0000.0000.000
18A58ALA00.0060.01221.0450.2080.2080.0000.0000.0000.000
19A59LEU0-0.006-0.00614.7070.0130.0130.0000.0000.0000.000
20A60SER00.0080.00418.6760.3110.3110.0000.0000.0000.000
21A61VAL0-0.005-0.00913.990-0.219-0.2190.0000.0000.0000.000
22A62SER0-0.058-0.05917.0190.2290.2290.0000.0000.0000.000
23A63VAL00.0200.00912.877-0.040-0.0400.0000.0000.0000.000
24A64THR0-0.023-0.00116.0420.2290.2290.0000.0000.0000.000
25A65ILE00.0810.01813.5240.2000.2000.0000.0000.0000.000
26A66LYS10.8940.94917.170-14.395-14.3950.0000.0000.0000.000
27A67GLY00.0290.02619.943-0.388-0.3880.0000.0000.0000.000
28A68VAL0-0.0270.00315.902-0.249-0.2490.0000.0000.0000.000
29A69ARG10.8580.90517.413-13.159-13.1590.0000.0000.0000.000
30A70GLN0-0.0060.01311.2890.8370.8370.0000.0000.0000.000
31A71ARG10.8780.90515.802-13.265-13.2650.0000.0000.0000.000
32A72PHE0-0.029-0.02610.7611.1561.1560.0000.0000.0000.000
33A73VAL00.0090.01715.583-0.477-0.4770.0000.0000.0000.000
34A74TYR00.0120.00212.4870.7620.7620.0000.0000.0000.000
35A75GLY00.0440.02818.362-0.369-0.3690.0000.0000.0000.000
36A76VAL0-0.027-0.01820.955-0.305-0.3050.0000.0000.0000.000
37A77ALA00.0410.02024.7540.0320.0320.0000.0000.0000.000
38A78ASP-1-0.751-0.84426.8869.5789.5780.0000.0000.0000.000
39A79VAL0-0.028-0.01326.5160.1420.1420.0000.0000.0000.000
40A80ALA0-0.0170.00328.991-0.041-0.0410.0000.0000.0000.000
41A81SER0-0.044-0.05832.580-0.107-0.1070.0000.0000.0000.000
42A82GLN0-0.033-0.01628.9310.2290.2290.0000.0000.0000.000
43A83LYS10.9280.98128.661-9.581-9.5810.0000.0000.0000.000
44A84ALA00.0490.00824.9610.3070.3070.0000.0000.0000.000
45A85ASN0-0.054-0.03620.740-0.967-0.9670.0000.0000.0000.000
46A86THR00.0010.00423.8460.0840.0840.0000.0000.0000.000
47A87LEU00.005-0.00622.0440.1170.1170.0000.0000.0000.000
48A88ASP-1-0.868-0.94325.20510.43710.4370.0000.0000.0000.000
49A89THR0-0.106-0.04325.806-0.335-0.3350.0000.0000.0000.000
50A90VAL0-0.007-0.00527.2000.2850.2850.0000.0000.0000.000
51A91TYR0-0.021-0.02823.1950.2870.2870.0000.0000.0000.000
52A92GLU-1-0.797-0.87428.0849.3179.3170.0000.0000.0000.000
53A93LEU00.005-0.01126.5320.4760.4760.0000.0000.0000.000
54A94GLY00.0590.03227.3970.3110.3110.0000.0000.0000.000
55A95SER0-0.036-0.02428.269-0.335-0.3350.0000.0000.0000.000
56A96MET0-0.0330.01823.3070.0280.0280.0000.0000.0000.000
57A97SER0-0.012-0.01628.066-0.130-0.1300.0000.0000.0000.000
58A98LYS10.8440.92331.205-9.722-9.7220.0000.0000.0000.000
59A99ALA00.0290.03329.065-0.244-0.2440.0000.0000.0000.000
60A100PHE0-0.033-0.02029.091-0.167-0.1670.0000.0000.0000.000
61A101THR00.000-0.02833.644-0.240-0.2400.0000.0000.0000.000
62A102GLY00.0300.01435.035-0.240-0.2400.0000.0000.0000.000
63A103LEU0-0.0010.01433.540-0.176-0.1760.0000.0000.0000.000
64A104VAL0-0.003-0.00636.143-0.209-0.2090.0000.0000.0000.000
65A105VAL00.0200.01039.232-0.221-0.2210.0000.0000.0000.000
66A106GLN0-0.019-0.03037.264-0.314-0.3140.0000.0000.0000.000
67A107ILE0-0.019-0.00738.343-0.133-0.1330.0000.0000.0000.000
68A108LEU0-0.025-0.00941.685-0.193-0.1930.0000.0000.0000.000
69A109ILE0-0.0090.00041.788-0.173-0.1730.0000.0000.0000.000
70A110GLN0-0.072-0.02542.263-0.028-0.0280.0000.0000.0000.000
71A111GLU-1-0.815-0.88244.4406.6906.6900.0000.0000.0000.000
72A112GLY0-0.032-0.01247.303-0.158-0.1580.0000.0000.0000.000
73A113ARG10.8350.90047.927-6.484-6.4840.0000.0000.0000.000
74A114LEU00.0110.03244.345-0.047-0.0470.0000.0000.0000.000
75A115ARG10.9100.94146.631-6.113-6.1130.0000.0000.0000.000
76A116GLN00.0370.00740.5410.0880.0880.0000.0000.0000.000
77A117GLY00.0120.00544.9740.0480.0480.0000.0000.0000.000
78A118ASP-1-0.790-0.87148.1266.1866.1860.0000.0000.0000.000
79A119ASP-1-0.817-0.90848.8246.1446.1440.0000.0000.0000.000
80A120ILE00.021-0.00246.405-0.025-0.0250.0000.0000.0000.000
81A121ILE0-0.053-0.02049.724-0.032-0.0320.0000.0000.0000.000
82A122THR0-0.032-0.01952.454-0.079-0.0790.0000.0000.0000.000
83A123TYR0-0.045-0.04748.918-0.052-0.0520.0000.0000.0000.000
84A124LEU0-0.016-0.01146.8500.0480.0480.0000.0000.0000.000
85A125PRO00.0450.03951.394-0.012-0.0120.0000.0000.0000.000
86A126GLU-1-0.871-0.94352.6295.8535.8530.0000.0000.0000.000
87A127MET0-0.0180.02447.1080.0390.0390.0000.0000.0000.000
88A128ARG10.8280.90252.119-5.717-5.7170.0000.0000.0000.000
89A129LEU00.0510.03746.9010.0720.0720.0000.0000.0000.000
90A130ASN0-0.003-0.00150.634-0.168-0.1680.0000.0000.0000.000
91A131TYR00.0310.02447.8820.1290.1290.0000.0000.0000.000
92A132GLN0-0.016-0.00750.885-0.226-0.2260.0000.0000.0000.000
93A133GLY00.0150.01453.343-0.012-0.0120.0000.0000.0000.000
94A134LYS10.9320.96555.409-5.658-5.6580.0000.0000.0000.000
95A135PRO00.0350.02454.3530.1140.1140.0000.0000.0000.000
96A136ALA0-0.044-0.02950.505-0.040-0.0400.0000.0000.0000.000
97A137SER0-0.056-0.02651.9740.0100.0100.0000.0000.0000.000
98A138LEU00.000-0.01145.3730.1130.1130.0000.0000.0000.000
99A139THR0-0.008-0.01045.770-0.058-0.0580.0000.0000.0000.000
100A140VAL00.0280.00443.1830.1600.1600.0000.0000.0000.000
101A141ALA00.0320.00541.6470.2170.2170.0000.0000.0000.000
102A142ASP-1-0.788-0.86540.6667.2727.2720.0000.0000.0000.000
103A143PHE0-0.031-0.02340.4640.1620.1620.0000.0000.0000.000
104A144LEU0-0.0050.00237.8450.2270.2270.0000.0000.0000.000
105A145TYR00.0090.01835.8590.2250.2250.0000.0000.0000.000
106A146HIS0-0.0210.01133.697-0.012-0.0120.0000.0000.0000.000
107A147THR00.0120.00337.6600.1000.1000.0000.0000.0000.000
108A148SER0-0.040-0.04040.434-0.139-0.1390.0000.0000.0000.000
109A149GLY00.0680.02841.323-0.161-0.1610.0000.0000.0000.000
110A150LEU0-0.008-0.01140.950-0.124-0.1240.0000.0000.0000.000
111A151PRO00.0170.01540.5290.2290.2290.0000.0000.0000.000
112A152PHE00.0360.02233.9140.0210.0210.0000.0000.0000.000
113A153SER0-0.024-0.02239.2070.1170.1170.0000.0000.0000.000
114A154THR0-0.026-0.02940.7040.0010.0010.0000.0000.0000.000
115A155LEU0-0.025-0.00334.190-0.031-0.0310.0000.0000.0000.000
116A156ALA00.0540.01638.467-0.020-0.0200.0000.0000.0000.000
117A157ARG10.8010.88839.979-6.855-6.8550.0000.0000.0000.000
118A158LEU0-0.014-0.01040.190-0.164-0.1640.0000.0000.0000.000
119A159GLU-1-0.905-0.94935.7158.7408.7400.0000.0000.0000.000
120A160ASN0-0.0210.00139.6710.0480.0480.0000.0000.0000.000
121A161PRO0-0.011-0.01141.658-0.122-0.1220.0000.0000.0000.000
122A162MET0-0.036-0.01744.209-0.169-0.1690.0000.0000.0000.000
123A163PRO0-0.011-0.01147.660-0.004-0.0040.0000.0000.0000.000
124A164GLY00.0370.02649.851-0.071-0.0710.0000.0000.0000.000
125A165SER0-0.026-0.01049.096-0.100-0.1000.0000.0000.0000.000
126A166ALA00.0600.04548.5250.0950.0950.0000.0000.0000.000
127A167VAL00.0410.00843.740-0.078-0.0780.0000.0000.0000.000
128A168ALA00.0420.02346.7040.0290.0290.0000.0000.0000.000
129A169GLN00.0300.00149.540-0.045-0.0450.0000.0000.0000.000
130A170GLN0-0.046-0.01944.566-0.077-0.0770.0000.0000.0000.000
131A171LEU00.008-0.01043.7150.0910.0910.0000.0000.0000.000
132A172ARG10.8720.94247.901-5.639-5.6390.0000.0000.0000.000
133A173ASN0-0.067-0.04151.636-0.034-0.0340.0000.0000.0000.000
134A174GLU-1-0.767-0.83645.4346.8386.8380.0000.0000.0000.000
135A175ASN0-0.028-0.02448.557-0.128-0.1280.0000.0000.0000.000
136A176LEU0-0.002-0.00745.4460.1170.1170.0000.0000.0000.000
137A177LEU0-0.011-0.01340.442-0.079-0.0790.0000.0000.0000.000
138A178PHE0-0.093-0.05639.9110.0430.0430.0000.0000.0000.000
139A179ALA00.0320.02045.435-0.036-0.0360.0000.0000.0000.000
140A180PRO00.006-0.00145.0130.1300.1300.0000.0000.0000.000
141A181GLY00.0550.03343.197-0.116-0.1160.0000.0000.0000.000
142A182ALA0-0.051-0.02042.3590.1540.1540.0000.0000.0000.000
143A183LYS10.9230.95638.724-7.741-7.7410.0000.0000.0000.000
144A184PHE00.0570.04031.410-0.028-0.0280.0000.0000.0000.000
145A185SER0-0.042-0.03535.5620.0620.0620.0000.0000.0000.000
146A186TYR0-0.031-0.00230.578-0.166-0.1660.0000.0000.0000.000
147A187ALA00.0550.03034.1390.0430.0430.0000.0000.0000.000
148A188SER0-0.015-0.01533.905-0.067-0.0670.0000.0000.0000.000
149A189ALA00.0850.03535.4300.0030.0030.0000.0000.0000.000
150A190ASN00.0190.02937.522-0.393-0.3930.0000.0000.0000.000
151A191TYR00.009-0.03935.134-0.054-0.0540.0000.0000.0000.000
152A192ASP-1-0.739-0.85538.0338.0908.0900.0000.0000.0000.000
153A193VAL0-0.022-0.00840.366-0.178-0.1780.0000.0000.0000.000
154A194LEU0-0.006-0.00138.342-0.143-0.1430.0000.0000.0000.000
155A195GLY00.0350.01041.053-0.072-0.0720.0000.0000.0000.000
156A196ALA00.0060.00542.032-0.113-0.1130.0000.0000.0000.000
157A197VAL0-0.0140.00044.590-0.151-0.1510.0000.0000.0000.000
158A198ILE0-0.0100.00040.385-0.097-0.0970.0000.0000.0000.000
159A199GLU-1-0.768-0.83144.9376.7256.7250.0000.0000.0000.000
160A200ASN0-0.057-0.02147.304-0.156-0.1560.0000.0000.0000.000
161A201VAL00.003-0.00347.733-0.097-0.0970.0000.0000.0000.000
162A202THR0-0.080-0.06446.150-0.052-0.0520.0000.0000.0000.000
163A203GLY0-0.0040.01449.445-0.074-0.0740.0000.0000.0000.000
164A204LYS10.7980.90047.783-6.526-6.5260.0000.0000.0000.000
165A205THR0-0.041-0.05245.8360.1280.1280.0000.0000.0000.000
166A206PHE00.020-0.01637.4300.0910.0910.0000.0000.0000.000
167A207THR0-0.047-0.04140.9560.0860.0860.0000.0000.0000.000
168A208GLU-1-0.792-0.85441.6396.6016.6010.0000.0000.0000.000
169A209VAL00.0240.02042.1480.0900.0900.0000.0000.0000.000
170A210ILE0-0.013-0.00436.3470.1350.1350.0000.0000.0000.000
171A211ALA00.0010.00838.5160.1620.1620.0000.0000.0000.000
172A212GLU-1-0.885-0.94840.2156.7716.7710.0000.0000.0000.000
173A213ARG10.7930.87141.010-7.114-7.1140.0000.0000.0000.000
174A214LEU0-0.015-0.00334.4060.1300.1300.0000.0000.0000.000
175A215THR0-0.004-0.01634.4490.0260.0260.0000.0000.0000.000
176A216GLN00.0110.00636.2010.0170.0170.0000.0000.0000.000
177A217PRO0-0.043-0.01738.3570.0520.0520.0000.0000.0000.000
178A218LEU0-0.027-0.01132.4660.0950.0950.0000.0000.0000.000
179A219GLY00.0000.00533.5860.2550.2550.0000.0000.0000.000
180A220MET0-0.123-0.03329.9990.0860.0860.0000.0000.0000.000
181A221SER0-0.014-0.01132.989-0.150-0.1500.0000.0000.0000.000
182A222ALA0-0.020-0.01131.645-0.201-0.2010.0000.0000.0000.000
183A223THR0-0.070-0.04031.5130.2270.2270.0000.0000.0000.000
184A224VAL00.001-0.00633.491-0.287-0.2870.0000.0000.0000.000
185A225ALA00.0300.02535.4560.2120.2120.0000.0000.0000.000
186A226VAL0-0.0190.00236.614-0.212-0.2120.0000.0000.0000.000
187A227LYS10.8810.90339.209-7.311-7.3110.0000.0000.0000.000
188A228GLY0-0.006-0.01941.904-0.149-0.1490.0000.0000.0000.000
189A229ASP-1-0.940-0.95340.5027.2627.2620.0000.0000.0000.000
190A230GLU-1-0.766-0.84840.1737.4457.4450.0000.0000.0000.000
191A231ILE00.0030.00038.3300.2220.2220.0000.0000.0000.000
192A232ILE0-0.010-0.00834.711-0.033-0.0330.0000.0000.0000.000
193A233VAL00.0340.00635.7080.1790.1790.0000.0000.0000.000
194A234ASN00.006-0.00930.9910.0980.0980.0000.0000.0000.000
195A235LYS10.8050.92330.637-8.913-8.9130.0000.0000.0000.000
196A236ALA0-0.016-0.00627.390-0.083-0.0830.0000.0000.0000.000
197A237SER0-0.041-0.04429.397-0.335-0.3350.0000.0000.0000.000
198A238GLY00.0440.02728.5810.4310.4310.0000.0000.0000.000
199A239TYR0-0.053-0.05426.913-0.313-0.3130.0000.0000.0000.000
200A240LYS10.9630.98127.796-9.319-9.3190.0000.0000.0000.000
201A241LEU00.009-0.00722.484-0.101-0.1010.0000.0000.0000.000
202A242GLY00.0210.02326.548-0.036-0.0360.0000.0000.0000.000
203A243PHE0-0.006-0.01229.145-0.296-0.2960.0000.0000.0000.000
204A244GLY00.020-0.00727.2130.5000.5000.0000.0000.0000.000
205A245LYS10.9030.96625.530-12.103-12.1030.0000.0000.0000.000
206A246PRO00.0560.05027.985-0.073-0.0730.0000.0000.0000.000
207A247VAL0-0.004-0.00630.6660.2500.2500.0000.0000.0000.000
208A248LEU0-0.038-0.03532.275-0.235-0.2350.0000.0000.0000.000
209A249PHE00.0050.01432.930-0.006-0.0060.0000.0000.0000.000
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