FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2025-10-06

All entries: 70436

Number of unique PDB entries: 28101

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FMODB ID: 4GL8N

Calculation Name: 4V8P-A-Xray547

Preferred Name:

Target Type:

Ligand Name: magnesium ion | zinc ion

Ligand 3-letter code: MG | ZN

Ligand of Interest (LOI):

PDB ID: 4V8P

Chain ID: A

ChEMBL ID:

UniProt ID: Q245F2

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptAll
Protonation MOE:Protonate 3D
Complement MOE:Homology Modeling
Water No
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 386
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922
Total energy (hartree)
FMO2-HF: Electronic energy -6043654.324363
FMO2-HF: Nuclear repulsion 5891679.704459
FMO2-HF: Total energy -151974.619904
FMO2-MP2: Total energy -152421.45206


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:2:SER)


Summations of interaction energy for fragment #1(A:2: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.
437.77439.3240.605-0.769-1.390
Interaction energy analysis for fragmet #1(A:2:SER)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.926
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].
3A4ARG10.7920.8853.05928.94730.3340.606-0.761-1.2320.000
4A5LYS10.9861.0034.57830.46930.636-0.001-0.008-0.1580.000
5A6PHE00.0610.0225.8772.0752.0750.0000.0000.0000.000
6A7GLU-1-0.835-0.9009.459-27.764-27.7640.0000.0000.0000.000
7A8ALA00.0280.00711.6171.6521.6520.0000.0000.0000.000
8A9PRO00.0530.03214.301-0.870-0.8700.0000.0000.0000.000
9A10ARG10.8740.93015.99516.48416.4840.0000.0000.0000.000
10A11HIS00.0380.02515.7440.3210.3210.0000.0000.0000.000
11A12GLY0-0.014-0.02318.9930.4840.4840.0000.0000.0000.000
12A13SER00.0220.01021.269-0.662-0.6620.0000.0000.0000.000
13A14LEU00.0450.01119.4340.1780.1780.0000.0000.0000.000
14A15GLY00.0780.04523.6540.2770.2770.0000.0000.0000.000
15A16PHE0-0.046-0.02826.6250.5140.5140.0000.0000.0000.000
16A17ARG10.8090.92219.91714.80914.8090.0000.0000.0000.000
17A18PRO00.1140.05726.8240.0590.0590.0000.0000.0000.000
18A19ARG10.8940.96225.87611.72911.7290.0000.0000.0000.000
19A20ARG10.9740.98028.77410.03110.0310.0000.0000.0000.000
20A21ARG10.9570.96531.8158.6408.6400.0000.0000.0000.000
21A22THR0-0.044-0.02435.540-0.151-0.1510.0000.0000.0000.000
22A23ARG11.0090.99437.8827.9827.9820.0000.0000.0000.000
23A24HIS0-0.0060.01538.8610.2320.2320.0000.0000.0000.000
24A25HIS00.0890.04941.954-0.146-0.1460.0000.0000.0000.000
25A26ARG10.9250.96044.0756.4756.4750.0000.0000.0000.000
26A27GLY00.0340.00843.364-0.164-0.1640.0000.0000.0000.000
27A28ARG10.8810.91539.9847.9617.9610.0000.0000.0000.000
28A29CYS00.0460.02642.241-0.211-0.2110.0000.0000.0000.000
29A30ARG10.8790.93134.6488.9018.9010.0000.0000.0000.000
30A31SER00.0100.01041.660-0.153-0.1530.0000.0000.0000.000
31A32PHE00.0580.03043.696-0.039-0.0390.0000.0000.0000.000
32A33PRO0-0.005-0.00646.267-0.136-0.1360.0000.0000.0000.000
33A34LYS10.9440.98042.6797.4587.4580.0000.0000.0000.000
34A35ASP-1-0.784-0.88348.441-5.927-5.9270.0000.0000.0000.000
35A36ASP-1-0.805-0.88951.996-5.991-5.9910.0000.0000.0000.000
36A37PRO0-0.010-0.00154.5210.0670.0670.0000.0000.0000.000
37A38SER0-0.046-0.02956.1110.1370.1370.0000.0000.0000.000
38A39LYS10.9440.97357.3855.6925.6920.0000.0000.0000.000
39A40LYS11.0291.00260.0904.8214.8210.0000.0000.0000.000
40A41PRO0-0.045-0.01259.504-0.090-0.0900.0000.0000.0000.000
41A42HIS00.0010.00854.785-0.048-0.0480.0000.0000.0000.000
42A43LEU00.0110.00056.106-0.090-0.0900.0000.0000.0000.000
43A44THR0-0.036-0.02449.609-0.092-0.0920.0000.0000.0000.000
44A45ALA0-0.029-0.03749.809-0.130-0.1300.0000.0000.0000.000
45A46PHE00.0550.03651.2540.0920.0920.0000.0000.0000.000
46A47THR0-0.061-0.05150.456-0.228-0.2280.0000.0000.0000.000
47A48GLY00.0620.03050.6240.1280.1280.0000.0000.0000.000
48A49PHE0-0.071-0.04450.255-0.170-0.1700.0000.0000.0000.000
49A50LYS10.8060.88842.4587.4057.4050.0000.0000.0000.000
50A51ALA00.0850.05448.941-0.040-0.0400.0000.0000.0000.000
51A52GLY0-0.072-0.06348.686-0.028-0.0280.0000.0000.0000.000
52A53MET0-0.071-0.02943.285-0.173-0.1730.0000.0000.0000.000
53A54THR0-0.0110.00548.3460.1300.1300.0000.0000.0000.000
54A55HIS00.0080.01348.541-0.214-0.2140.0000.0000.0000.000
55A56ILE00.021-0.00150.0200.1090.1090.0000.0000.0000.000
56A57LEU00.0300.03251.063-0.149-0.1490.0000.0000.0000.000
57A58ARG10.8160.87548.4316.5176.5170.0000.0000.0000.000
58A59GLU-1-0.839-0.90653.176-5.484-5.4840.0000.0000.0000.000
59A60VAL0-0.095-0.04849.693-0.068-0.0680.0000.0000.0000.000
60A61ASP-1-0.807-0.91553.086-5.873-5.8730.0000.0000.0000.000
61A62ARG10.9190.96844.8436.7486.7480.0000.0000.0000.000
62A63SER00.0600.02350.298-0.128-0.1280.0000.0000.0000.000
63A64GLY00.0100.00548.066-0.109-0.1090.0000.0000.0000.000
64A65SER0-0.055-0.01845.986-0.205-0.2050.0000.0000.0000.000
65A66ARG11.0010.99442.6177.2807.2800.0000.0000.0000.000
66A67HIS00.002-0.01743.8930.1620.1620.0000.0000.0000.000
67A68ASN00.0070.00848.7330.1450.1450.0000.0000.0000.000
68A69LYS11.0011.00251.6295.4525.4520.0000.0000.0000.000
69A70LYS10.9140.97049.7196.2606.2600.0000.0000.0000.000
70A71GLU-1-0.798-0.90553.453-5.538-5.5380.0000.0000.0000.000
71A72VAL0-0.059-0.03447.353-0.122-0.1220.0000.0000.0000.000
72A73VAL00.0330.02248.2940.0650.0650.0000.0000.0000.000
73A74GLU-1-0.778-0.84746.178-6.994-6.9940.0000.0000.0000.000
74A75ALA0-0.004-0.00443.8250.1000.1000.0000.0000.0000.000
75A76VAL00.0290.01045.849-0.091-0.0910.0000.0000.0000.000
76A77THR0-0.101-0.07145.151-0.057-0.0570.0000.0000.0000.000
77A78VAL00.0340.02947.6790.0510.0510.0000.0000.0000.000
78A79ILE0-0.069-0.04747.051-0.102-0.1020.0000.0000.0000.000
79A80GLU-1-0.643-0.78151.367-5.507-5.5070.0000.0000.0000.000
80A81CYS0-0.101-0.06653.523-0.175-0.1750.0000.0000.0000.000
81A82PRO00.0310.01355.6990.0650.0650.0000.0000.0000.000
82A83PRO00.0430.03258.263-0.083-0.0830.0000.0000.0000.000
83A84MET0-0.0760.00854.575-0.076-0.0760.0000.0000.0000.000
84A85THR00.0400.04059.5260.0410.0410.0000.0000.0000.000
85A86ILE0-0.017-0.00459.906-0.146-0.1460.0000.0000.0000.000
86A87VAL00.001-0.00261.0730.0820.0820.0000.0000.0000.000
87A88GLY00.0570.01161.3340.0730.0730.0000.0000.0000.000
88A89VAL0-0.0060.01660.213-0.075-0.0750.0000.0000.0000.000
89A90VAL0-0.026-0.01355.1680.0240.0240.0000.0000.0000.000
90A91GLY00.0500.02557.541-0.029-0.0290.0000.0000.0000.000
91A92TYR0-0.089-0.09850.744-0.091-0.0910.0000.0000.0000.000
92A93ILE00.0450.02354.0530.0410.0410.0000.0000.0000.000
93A94ASP-1-0.867-0.94849.723-6.684-6.6840.0000.0000.0000.000
94A95THR0-0.041-0.03049.6110.1240.1240.0000.0000.0000.000
95A96PRO00.0810.04048.543-0.124-0.1240.0000.0000.0000.000
96A97ARG10.9170.96345.6756.3886.3880.0000.0000.0000.000
97A98GLY00.0110.01545.939-0.114-0.1140.0000.0000.0000.000
98A99LEU0-0.016-0.00746.7480.1190.1190.0000.0000.0000.000
99A100ARG10.8910.94648.9505.7895.7890.0000.0000.0000.000
100A101ALA00.0190.02151.7190.0920.0920.0000.0000.0000.000
101A102LEU0-0.036-0.00854.3440.0010.0010.0000.0000.0000.000
102A103THR00.001-0.02757.8640.1150.1150.0000.0000.0000.000
103A104THR0-0.053-0.01758.394-0.100-0.1000.0000.0000.0000.000
104A105VAL00.0100.01560.5860.0580.0580.0000.0000.0000.000
105A106TRP00.004-0.01158.754-0.104-0.1040.0000.0000.0000.000
106A107ALA00.0500.02564.8120.0730.0730.0000.0000.0000.000
107A108LYS10.9780.99767.4424.3174.3170.0000.0000.0000.000
108A109THR0-0.036-0.03467.893-0.006-0.0060.0000.0000.0000.000
109A110ILE0-0.037-0.01363.456-0.111-0.1110.0000.0000.0000.000
110A111ASP-1-0.772-0.89563.533-5.065-5.0650.0000.0000.0000.000
111A112ASN00.0510.00564.138-0.100-0.1000.0000.0000.0000.000
112A113ASN0-0.023-0.02260.920-0.072-0.0720.0000.0000.0000.000
113A114THR00.0590.00659.563-0.169-0.1690.0000.0000.0000.000
114A115LYS10.8680.94759.6944.6864.6860.0000.0000.0000.000
115A116LYS10.9170.96758.7075.2645.2640.0000.0000.0000.000
116A117ARG10.7900.87051.0385.9715.9710.0000.0000.0000.000
117A118PHE00.0250.00255.511-0.136-0.1360.0000.0000.0000.000
118A119TYR00.0430.03957.358-0.031-0.0310.0000.0000.0000.000
119A120LYS10.9260.95051.0066.1366.1360.0000.0000.0000.000
120A121ASN00.0140.00156.4580.0140.0140.0000.0000.0000.000
121A122TRP00.0490.01159.659-0.005-0.0050.0000.0000.0000.000
122A123ALA00.0090.01362.7180.0630.0630.0000.0000.0000.000
123A124ASN00.0450.03563.1810.1210.1210.0000.0000.0000.000
124A125SER0-0.048-0.02863.605-0.039-0.0390.0000.0000.0000.000
125A126ASN00.0880.03165.6670.0790.0790.0000.0000.0000.000
126A127LYS10.8940.94666.0804.8124.8120.0000.0000.0000.000
127A128LYS11.0511.03066.6314.5574.5570.0000.0000.0000.000
128A129ALA0-0.043-0.00263.129-0.001-0.0010.0000.0000.0000.000
129A130PHE00.017-0.00561.4700.0280.0280.0000.0000.0000.000
130A131THR00.0440.02466.7760.0500.0500.0000.0000.0000.000
131A132HIS00.0500.01168.7340.1020.1020.0000.0000.0000.000
132A133HIS0-0.076-0.03267.4650.0310.0310.0000.0000.0000.000
133A134GLU-1-0.847-0.92569.580-4.601-4.6010.0000.0000.0000.000
134A135LYS10.9050.96171.9844.4434.4430.0000.0000.0000.000
135A136ASN00.0080.00571.9210.1020.1020.0000.0000.0000.000
136A137PHE0-0.062-0.02569.537-0.009-0.0090.0000.0000.0000.000
137A138ASP-1-0.763-0.87273.734-4.201-4.2010.0000.0000.0000.000
138A139GLN0-0.011-0.03272.042-0.091-0.0910.0000.0000.0000.000
139A140LYS10.9470.96573.4324.1434.1430.0000.0000.0000.000
140A141ALA00.0050.00771.239-0.048-0.0480.0000.0000.0000.000
141A142GLN00.0260.00968.034-0.151-0.1510.0000.0000.0000.000
142A143ASP-1-0.776-0.87668.828-4.585-4.5850.0000.0000.0000.000
143A144LEU0-0.033-0.01270.431-0.030-0.0300.0000.0000.0000.000
144A145LEU0-0.037-0.02165.459-0.076-0.0760.0000.0000.0000.000
145A146LEU0-0.016-0.01764.872-0.097-0.0970.0000.0000.0000.000
146A147LYS11.0461.02065.7014.4034.4030.0000.0000.0000.000
147A148ARG10.9180.97464.1094.9084.9080.0000.0000.0000.000
148A149ILE0-0.016-0.01960.218-0.088-0.0880.0000.0000.0000.000
149A150GLU-1-0.961-0.98961.868-4.892-4.8920.0000.0000.0000.000
150A151LYS10.9170.98063.7854.8424.8420.0000.0000.0000.000
151A152TYR00.004-0.00460.4080.0120.0120.0000.0000.0000.000
152A153CYS0-0.104-0.01757.684-0.091-0.0910.0000.0000.0000.000
153A154SER00.0680.04153.8580.0800.0800.0000.0000.0000.000
154A155VAL0-0.047-0.02051.497-0.028-0.0280.0000.0000.0000.000
155A156VAL00.0420.02754.9330.0500.0500.0000.0000.0000.000
156A157ARG10.7920.88148.3626.3676.3670.0000.0000.0000.000
157A158VAL00.0630.03956.1190.0960.0960.0000.0000.0000.000
158A159ILE0-0.045-0.01456.167-0.147-0.1470.0000.0000.0000.000
159A160ALA00.0440.01655.6970.1090.1090.0000.0000.0000.000
160A161HIS0-0.049-0.00356.478-0.148-0.1480.0000.0000.0000.000
161A162THR00.0070.00054.1130.0050.0050.0000.0000.0000.000
162A163ASN00.024-0.01756.7720.0090.0090.0000.0000.0000.000
163A164MET0-0.0040.00254.958-0.042-0.0420.0000.0000.0000.000
164A165SER0-0.059-0.03358.563-0.030-0.0300.0000.0000.0000.000
165A166LYS10.9170.96361.2235.0335.0330.0000.0000.0000.000
166A167LEU00.0440.05255.524-0.010-0.0100.0000.0000.0000.000
167A168ASN00.0550.01359.1410.0950.0950.0000.0000.0000.000
168A169LEU0-0.038-0.01053.001-0.031-0.0310.0000.0000.0000.000
169A170ARG11.0371.01454.6335.7815.7810.0000.0000.0000.000
170A171GLN0-0.033-0.01951.407-0.009-0.0090.0000.0000.0000.000
171A172LYS10.8990.92855.5675.3895.3890.0000.0000.0000.000
172A173LYS10.7720.91853.9755.9515.9510.0000.0000.0000.000
173A174ASN00.0800.05155.482-0.148-0.1480.0000.0000.0000.000
174A175HIS0-0.054-0.04550.935-0.058-0.0580.0000.0000.0000.000
175A176ILE00.0800.05254.0850.0150.0150.0000.0000.0000.000
176A177LEU0-0.068-0.02349.734-0.173-0.1730.0000.0000.0000.000
177A178GLU-1-0.756-0.83151.264-6.191-6.1910.0000.0000.0000.000
178A179ILE0-0.071-0.04151.527-0.161-0.1610.0000.0000.0000.000
179A180GLN0-0.002-0.00350.1640.0330.0330.0000.0000.0000.000
180A181VAL00.0280.02853.294-0.014-0.0140.0000.0000.0000.000
181A182ASN00.0070.01150.671-0.025-0.0250.0000.0000.0000.000
182A183GLY00.0220.00655.1910.0800.0800.0000.0000.0000.000
183A184GLY0-0.0030.01358.0740.0030.0030.0000.0000.0000.000
184A185LYS10.9200.95059.7114.9254.9250.0000.0000.0000.000
185A186VAL00.0370.01859.2330.0260.0260.0000.0000.0000.000
186A187ALA00.0900.03361.513-0.004-0.0040.0000.0000.0000.000
187A188GLU-1-0.813-0.89363.539-5.014-5.0140.0000.0000.0000.000
188A189LYS10.8000.88655.6085.8245.8240.0000.0000.0000.000
189A190VAL0-0.0120.00161.834-0.025-0.0250.0000.0000.0000.000
190A191ALA00.0380.02763.9440.0310.0310.0000.0000.0000.000
191A192PHE00.0150.00259.8190.0200.0200.0000.0000.0000.000
192A193ALA0-0.0010.00261.3500.0100.0100.0000.0000.0000.000
193A194LYS10.8910.91863.0784.5764.5760.0000.0000.0000.000
194A195SER0-0.066-0.03965.8980.0490.0490.0000.0000.0000.000
195A196LEU00.0220.00361.3570.0320.0320.0000.0000.0000.000
196A197LEU0-0.071-0.01564.201-0.032-0.0320.0000.0000.0000.000
197A198GLU-1-0.781-0.87865.911-4.563-4.5630.0000.0000.0000.000
198A199LYS10.8970.96666.1114.7234.7230.0000.0000.0000.000
199A200GLU-1-0.849-0.92663.677-5.058-5.0580.0000.0000.0000.000
200A201VAL0-0.013-0.00859.9480.0360.0360.0000.0000.0000.000
201A202LYS10.9550.95360.6754.9334.9330.0000.0000.0000.000
202A203VAL00.022-0.00455.368-0.036-0.0360.0000.0000.0000.000
203A204ASP-1-0.787-0.88757.686-5.327-5.3270.0000.0000.0000.000
204A205SER0-0.036-0.00560.0630.0190.0190.0000.0000.0000.000
205A206ILE0-0.087-0.03254.003-0.039-0.0390.0000.0000.0000.000
206A207PHE0-0.058-0.04950.711-0.115-0.1150.0000.0000.0000.000
207A208ALA00.0810.04755.1960.0880.0880.0000.0000.0000.000
208A209GLU-1-0.774-0.90154.577-5.653-5.6530.0000.0000.0000.000
209A210ASN00.0060.00552.563-0.013-0.0130.0000.0000.0000.000
210A211GLU-1-0.778-0.85450.981-6.211-6.2110.0000.0000.0000.000
211A212MET0-0.051-0.00144.715-0.087-0.0870.0000.0000.0000.000
212A213LEU00.0260.02047.1220.0070.0070.0000.0000.0000.000
213A214ASP-1-0.764-0.84743.154-7.711-7.7110.0000.0000.0000.000
214A215VAL00.0070.00142.7870.1460.1460.0000.0000.0000.000
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