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: N979Q

Calculation Name: 4MHC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MHC

Chain ID: A

ChEMBL ID:

UniProt ID: P40064

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 OptH
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 676
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -15660960.951905
FMO2-HF: Nuclear repulsion 15398498.896005
FMO2-HF: Total energy -262462.0559
FMO2-MP2: Total energy -263237.094993


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:88:SER)


Summations of interaction energy for fragment #1(A:88:SER)
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.
1.1573.1330.006-0.75-1.2310.001
Interaction energy analysis for fragmet #1(A:88:SER)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : -0.007
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].
3A90PRO00.005-0.0063.7380.0191.354-0.011-0.610-0.7140.001
4A91LEU00.0400.0165.9710.4010.4010.0000.0000.0000.000
5A92GLN00.0410.0304.7000.0560.143-0.001-0.004-0.0810.000
6A93LEU00.0270.0213.210-0.1120.3890.019-0.133-0.3870.000
7A94ALA0-0.015-0.0154.8660.5210.574-0.001-0.003-0.0490.000
8A95SER00.0230.0078.3430.2410.2410.0000.0000.0000.000
9A96GLU-1-0.921-0.9655.473-0.533-0.5330.0000.0000.0000.000
10A97PHE0-0.026-0.0217.2950.1600.1600.0000.0000.0000.000
11A98VAL00.0050.00410.6600.1110.1110.0000.0000.0000.000
12A99GLN0-0.018-0.00712.4180.0690.0690.0000.0000.0000.000
13A100ASP-1-0.914-0.93512.657-0.201-0.2010.0000.0000.0000.000
14A101LEU0-0.020-0.02314.3990.0530.0530.0000.0000.0000.000
15A102SER0-0.001-0.00316.5870.0430.0430.0000.0000.0000.000
16A103PHE0-0.036-0.02317.5530.0330.0330.0000.0000.0000.000
17A104ARG10.9300.94717.5550.1840.1840.0000.0000.0000.000
18A105ASP-1-0.771-0.88420.538-0.162-0.1620.0000.0000.0000.000
19A106ARG10.9040.95919.1550.1540.1540.0000.0000.0000.000
20A107ASN0-0.084-0.03622.6010.0230.0230.0000.0000.0000.000
21A108THR00.0310.02725.1310.0030.0030.0000.0000.0000.000
22A109PRO0-0.013-0.01227.2180.0040.0040.0000.0000.0000.000
23A110ILE00.0130.01830.614-0.002-0.0020.0000.0000.0000.000
24A111LEU00.0300.02033.5300.0010.0010.0000.0000.0000.000
25A112ASP-1-0.809-0.87336.048-0.041-0.0410.0000.0000.0000.000
26A113ASN00.0400.00636.4810.0030.0030.0000.0000.0000.000
27A114PRO00.0290.02339.626-0.001-0.0010.0000.0000.0000.000
28A115ASP-1-0.912-0.96539.472-0.023-0.0230.0000.0000.0000.000
29A116TYR0-0.152-0.07234.5990.0000.0000.0000.0000.0000.000
30A117TYR0-0.048-0.07340.2870.0000.0000.0000.0000.0000.000
31A118SER00.0170.02843.9190.0010.0010.0000.0000.0000.000
32A119LYS10.9100.94945.7250.0210.0210.0000.0000.0000.000
33A120GLY0-0.044-0.03347.4410.0010.0010.0000.0000.0000.000
34A121LEU0-0.0190.00143.528-0.001-0.0010.0000.0000.0000.000
35A122ASP-1-0.891-0.94241.669-0.039-0.0390.0000.0000.0000.000
36A123TYR0-0.037-0.03743.246-0.002-0.0020.0000.0000.0000.000
37A124ASN00.0160.01441.7480.0030.0030.0000.0000.0000.000
38A125PHE0-0.025-0.03544.681-0.002-0.0020.0000.0000.0000.000
39A126SER00.0410.02948.0210.0010.0010.0000.0000.0000.000
40A127ASP-1-0.864-0.92850.187-0.032-0.0320.0000.0000.0000.000
41A128GLU-1-0.932-0.95852.307-0.033-0.0330.0000.0000.0000.000
42A129VAL00.0170.01151.080-0.002-0.0020.0000.0000.0000.000
43A130GLY00.0030.00347.8270.0000.0000.0000.0000.0000.000
44A131GLY00.0160.00547.845-0.001-0.0010.0000.0000.0000.000
45A132LEU0-0.066-0.03043.7390.0000.0000.0000.0000.0000.000
46A133GLY00.0080.01143.613-0.002-0.0020.0000.0000.0000.000
47A134ALA00.0230.02139.105-0.001-0.0010.0000.0000.0000.000
48A135PHE0-0.022-0.00135.705-0.004-0.0040.0000.0000.0000.000
49A136THR0-0.018-0.02840.3320.0030.0030.0000.0000.0000.000
50A137PRO0-0.0070.01840.511-0.003-0.0030.0000.0000.0000.000
51A138PHE00.0330.00041.204-0.003-0.0030.0000.0000.0000.000
52A139GLN00.0480.02443.9190.0000.0000.0000.0000.0000.000
53A140ARG10.9090.96145.9960.0400.0400.0000.0000.0000.000
54A141GLN0-0.066-0.05144.770-0.001-0.0010.0000.0000.0000.000
55A142GLN0-0.025-0.01648.3150.0010.0010.0000.0000.0000.000
56A143VAL00.0100.00651.5240.0000.0000.0000.0000.0000.000
57A144THR00.0220.01553.7930.0000.0000.0000.0000.0000.000
58A145ASN0-0.013-0.00856.3070.0010.0010.0000.0000.0000.000
59A146ILE00.0090.00259.785-0.001-0.0010.0000.0000.0000.000
60A147PRO00.0350.03760.2330.0010.0010.0000.0000.0000.000
61A148ASP-1-0.834-0.92163.052-0.029-0.0290.0000.0000.0000.000
62A149GLU-1-0.928-0.96963.650-0.031-0.0310.0000.0000.0000.000
63A150VAL0-0.024-0.00362.3780.0010.0010.0000.0000.0000.000
64A151LEU00.023-0.00365.4350.0010.0010.0000.0000.0000.000
65A152SER0-0.029-0.02667.6240.0010.0010.0000.0000.0000.000
66A153GLN0-0.086-0.03268.6990.0010.0010.0000.0000.0000.000
67A154VAL0-0.032-0.01366.8130.0000.0000.0000.0000.0000.000
68A155SER0-0.053-0.01770.2080.0010.0010.0000.0000.0000.000
69A156ASN0-0.059-0.02873.2030.0010.0010.0000.0000.0000.000
70A157THR00.0500.01271.8290.0000.0000.0000.0000.0000.000
71A158GLU-1-0.991-0.97274.477-0.019-0.0190.0000.0000.0000.000
72A159ILE0-0.069-0.02673.9170.0000.0000.0000.0000.0000.000
73A160LYS10.8790.94066.6770.0230.0230.0000.0000.0000.000
74A161SER00.0640.04668.149-0.001-0.0010.0000.0000.0000.000
75A162ASP-1-0.991-1.00463.186-0.027-0.0270.0000.0000.0000.000
76A163MET0-0.048-0.02460.1620.0000.0000.0000.0000.0000.000
77A164GLY00.0460.01757.6560.0000.0000.0000.0000.0000.000
78A165ILE0-0.021-0.01151.540-0.001-0.0010.0000.0000.0000.000
79A166PHE0-0.030-0.02752.8220.0010.0010.0000.0000.0000.000
80A167LEU0-0.018-0.02245.839-0.001-0.0010.0000.0000.0000.000
81A168GLU-1-0.919-0.96347.093-0.044-0.0440.0000.0000.0000.000
82A169LEU0-0.040-0.01847.582-0.002-0.0020.0000.0000.0000.000
83A170ASN00.0160.01946.0280.0000.0000.0000.0000.0000.000
84A171TYR0-0.032-0.03849.9900.0000.0000.0000.0000.0000.000
85A172CYS0-0.0210.00153.7710.0000.0000.0000.0000.0000.000
86A173TRP0-0.0170.01156.4490.0010.0010.0000.0000.0000.000
87A174ILE00.0270.01359.6810.0000.0000.0000.0000.0000.000
88A175THR0-0.051-0.02963.1990.0000.0000.0000.0000.0000.000
89A176SER00.0470.00166.0450.0000.0000.0000.0000.0000.000
90A177ASP-1-0.787-0.91869.682-0.021-0.0210.0000.0000.0000.000
91A178ASN0-0.0160.00270.6320.0000.0000.0000.0000.0000.000
92A179LYS10.9841.02169.2530.0230.0230.0000.0000.0000.000
93A180LEU0-0.002-0.01761.6840.0000.0000.0000.0000.0000.000
94A181ILE0-0.0080.00562.7370.0000.0000.0000.0000.0000.000
95A182LEU00.007-0.00457.2090.0000.0000.0000.0000.0000.000
96A183TRP00.0340.00356.6640.0000.0000.0000.0000.0000.000
97A184ASN00.0200.01352.360-0.002-0.0020.0000.0000.0000.000
98A185ILE00.0300.01450.8820.0010.0010.0000.0000.0000.000
99A186ASN0-0.061-0.03247.815-0.001-0.0010.0000.0000.0000.000
100A187ASN00.0020.04551.7210.0010.0010.0000.0000.0000.000
101A188SER0-0.049-0.03155.1620.0010.0010.0000.0000.0000.000
102A189SER00.014-0.01758.3410.0010.0010.0000.0000.0000.000
103A190GLU-1-0.827-0.90155.591-0.041-0.0410.0000.0000.0000.000
104A191TYR0-0.064-0.06958.684-0.001-0.0010.0000.0000.0000.000
105A192HIS00.0120.01357.6550.0010.0010.0000.0000.0000.000
106A193CYS0-0.0270.00062.2820.0000.0000.0000.0000.0000.000
107A194ILE0-0.024-0.01261.7560.0000.0000.0000.0000.0000.000
108A195ASP-1-0.866-0.94265.967-0.024-0.0240.0000.0000.0000.000
109A196GLU-1-1.012-1.00367.373-0.024-0.0240.0000.0000.0000.000
110A197ILE0-0.050-0.03466.1670.0000.0000.0000.0000.0000.000
111A198GLU-1-0.921-0.94870.713-0.019-0.0190.0000.0000.0000.000
112A199HIS0-0.005-0.01772.9630.0000.0000.0000.0000.0000.000
113A200THR0-0.011-0.01771.462-0.001-0.0010.0000.0000.0000.000
114A201ILE0-0.009-0.01065.6350.0000.0000.0000.0000.0000.000
115A202LEU0-0.092-0.04567.6110.0000.0000.0000.0000.0000.000
116A203LYS10.8650.92161.6900.0240.0240.0000.0000.0000.000
117A204VAL00.0560.05159.5670.0000.0000.0000.0000.0000.000
118A205LYS10.8700.93753.0850.0320.0320.0000.0000.0000.000
119A206LEU00.0600.04251.3440.0010.0010.0000.0000.0000.000
120A207VAL0-0.035-0.02352.5980.0000.0000.0000.0000.0000.000
121A208LYS10.9500.98246.3730.0440.0440.0000.0000.0000.000
122A209PRO00.0170.01550.2010.0020.0020.0000.0000.0000.000
123A210SER0-0.0080.00151.009-0.001-0.0010.0000.0000.0000.000
124A211PRO00.0370.00948.6810.0000.0000.0000.0000.0000.000
125A212ASN0-0.070-0.01950.6040.0000.0000.0000.0000.0000.000
126A213THR0-0.046-0.02853.6120.0010.0010.0000.0000.0000.000
127A214PHE00.0300.00454.942-0.001-0.0010.0000.0000.0000.000
128A215VAL00.0160.00655.634-0.001-0.0010.0000.0000.0000.000
129A216SER0-0.028-0.02750.953-0.001-0.0010.0000.0000.0000.000
130A217SER0-0.039-0.01249.714-0.002-0.0020.0000.0000.0000.000
131A218VAL0-0.0230.01249.612-0.002-0.0020.0000.0000.0000.000
132A219GLU-1-0.889-0.94545.842-0.049-0.0490.0000.0000.0000.000
133A220ASN00.004-0.01548.9000.0000.0000.0000.0000.0000.000
134A221LEU00.0050.00251.9730.0010.0010.0000.0000.0000.000
135A222LEU00.0110.00655.439-0.001-0.0010.0000.0000.0000.000
136A223ILE0-0.039-0.01757.7320.0010.0010.0000.0000.0000.000
137A224VAL00.0440.01660.2780.0000.0000.0000.0000.0000.000
138A225ALA00.0210.01163.5860.0010.0010.0000.0000.0000.000
139A226THR00.0120.01566.0400.0000.0000.0000.0000.0000.000
140A227LEU0-0.016-0.01769.6240.0000.0000.0000.0000.0000.000
141A228PHE0-0.0080.00772.5880.0010.0010.0000.0000.0000.000
142A229ASP-1-0.882-0.94569.881-0.019-0.0190.0000.0000.0000.000
143A230ILE0-0.026-0.01663.550-0.001-0.0010.0000.0000.0000.000
144A231TYR00.0590.02365.2930.0010.0010.0000.0000.0000.000
145A232ILE00.0070.00559.370-0.001-0.0010.0000.0000.0000.000
146A233LEU00.0210.03660.4570.0000.0000.0000.0000.0000.000
147A234THR0-0.014-0.00656.319-0.001-0.0010.0000.0000.0000.000
148A235ILE00.0270.01654.2530.0010.0010.0000.0000.0000.000
149A236SER0-0.054-0.02552.250-0.001-0.0010.0000.0000.0000.000
150A237PHE00.0540.02050.0310.0010.0010.0000.0000.0000.000
151A238ASN0-0.0030.00951.960-0.001-0.0010.0000.0000.0000.000
152A239ASP-1-0.863-0.92649.601-0.048-0.0480.0000.0000.0000.000
153A240ARG10.8590.91350.7820.0400.0400.0000.0000.0000.000
154A241THR0-0.019-0.03053.096-0.001-0.0010.0000.0000.0000.000
155A242HIS0-0.083-0.01848.584-0.002-0.0020.0000.0000.0000.000
156A243GLU-1-0.861-0.91152.671-0.037-0.0370.0000.0000.0000.000
157A244LEU0-0.040-0.02553.5930.0000.0000.0000.0000.0000.000
158A245ASN0-0.023-0.00455.7910.0020.0020.0000.0000.0000.000
159A246ILE00.027-0.00857.1240.0000.0000.0000.0000.0000.000
160A247PHE0-0.0090.00758.3230.0010.0010.0000.0000.0000.000
161A248ASN00.0660.02861.2670.0000.0000.0000.0000.0000.000
162A249THR0-0.038-0.04560.0570.0000.0000.0000.0000.0000.000
163A250GLY0-0.036-0.00962.9190.0010.0010.0000.0000.0000.000
164A251LEU0-0.064-0.03261.7450.0010.0010.0000.0000.0000.000
165A252LYS10.9170.96265.5400.0190.0190.0000.0000.0000.000
166A253VAL0-0.054-0.02265.2210.0010.0010.0000.0000.0000.000
167A254ASN00.0510.03968.4650.0000.0000.0000.0000.0000.000
168A255VAL0-0.034-0.03267.4740.0000.0000.0000.0000.0000.000
169A256THR00.019-0.01270.9350.0000.0000.0000.0000.0000.000
170A257GLY0-0.038-0.01174.4230.0000.0000.0000.0000.0000.000
171A258PHE00.0080.01168.1530.0000.0000.0000.0000.0000.000
172A259ASN00.004-0.00670.6660.0000.0000.0000.0000.0000.000
173A260VAL00.0470.02564.2930.0000.0000.0000.0000.0000.000
174A261SER0-0.014-0.00865.1970.0000.0000.0000.0000.0000.000
175A262ASN0-0.079-0.05059.890-0.002-0.0020.0000.0000.0000.000
176A263ILE00.0770.03557.9130.0010.0010.0000.0000.0000.000
177A264ILE0-0.060-0.02052.440-0.001-0.0010.0000.0000.0000.000
178A265SER00.0860.04151.0950.0010.0010.0000.0000.0000.000
179A266TYR0-0.0340.01346.760-0.002-0.0020.0000.0000.0000.000
180A267GLU-1-0.905-0.96745.770-0.041-0.0410.0000.0000.0000.000
181A268ARG10.8610.93741.4590.0350.0350.0000.0000.0000.000
182A269THR0-0.072-0.06146.6940.0000.0000.0000.0000.0000.000
183A270GLY00.0570.02450.1150.0010.0010.0000.0000.0000.000
184A271GLN0-0.051-0.00951.9290.0000.0000.0000.0000.0000.000
185A272ILE00.0520.02754.294-0.001-0.0010.0000.0000.0000.000
186A273PHE00.001-0.00153.7860.0010.0010.0000.0000.0000.000
187A274PHE0-0.015-0.01958.617-0.001-0.0010.0000.0000.0000.000
188A275THR00.0340.00861.4050.0010.0010.0000.0000.0000.000
189A276GLY00.0570.02964.0660.0000.0000.0000.0000.0000.000
190A277ALA0-0.064-0.04267.6550.0000.0000.0000.0000.0000.000
191A278THR0-0.046-0.03269.4190.0010.0010.0000.0000.0000.000
192A279ASP-1-0.779-0.87768.863-0.015-0.0150.0000.0000.0000.000
193A280GLY00.0230.03068.9920.0000.0000.0000.0000.0000.000
194A281VAL0-0.084-0.06564.387-0.001-0.0010.0000.0000.0000.000
195A282ASN0-0.038-0.01264.1850.0000.0000.0000.0000.0000.000
196A283VAL0-0.013-0.00759.382-0.001-0.0010.0000.0000.0000.000
197A284TRP0-0.055-0.03062.8040.0010.0010.0000.0000.0000.000
198A285GLU-1-0.861-0.93558.094-0.022-0.0220.0000.0000.0000.000
199A286LEU0-0.035-0.00860.5450.0010.0010.0000.0000.0000.000
200A287GLN00.0010.01359.795-0.001-0.0010.0000.0000.0000.000
201A288TYR00.0280.00055.2070.0000.0000.0000.0000.0000.000
202A289ASN00.0020.00758.528-0.001-0.0010.0000.0000.0000.000
203A301LYN00.0550.02365.2610.0000.0000.0000.0000.0000.000
204A302ILE0-0.041-0.02266.0490.0000.0000.0000.0000.0000.000
205A303CYS00.0270.02864.9310.0000.0000.0000.0000.0000.000
206A304LEU00.017-0.00764.5540.0010.0010.0000.0000.0000.000
207A305THR0-0.028-0.00664.4970.0000.0000.0000.0000.0000.000
208A306LYN00.0110.01959.4880.0000.0000.0000.0000.0000.000
209A307SER0-0.035-0.02362.8860.0000.0000.0000.0000.0000.000
210A308ASN00.0380.01564.5760.0010.0010.0000.0000.0000.000
211A309LEU0-0.0400.00067.7980.0000.0000.0000.0000.0000.000
212A339GLU-1-0.952-0.99965.757-0.014-0.0140.0000.0000.0000.000
213A340GLU-1-0.939-0.95666.985-0.014-0.0140.0000.0000.0000.000
214A341THR00.0440.01967.4700.0000.0000.0000.0000.0000.000
215A342ILE0-0.0080.00061.1430.0000.0000.0000.0000.0000.000
216A343SER0-0.106-0.05761.7570.0000.0000.0000.0000.0000.000
217A344GLN00.0460.01353.6560.0000.0000.0000.0000.0000.000
218A345LEU0-0.0080.00556.6090.0010.0010.0000.0000.0000.000
219A346GLU-1-0.800-0.91749.396-0.035-0.0350.0000.0000.0000.000
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221A348ASP-1-0.760-0.85944.968-0.036-0.0360.0000.0000.0000.000
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