FMODB

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

Last updated: 2025-09-03

All entries: 45600

Number of unique PDB entries: 8613

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FMODB ID: VKZR1

Calculation Name: 3EB8-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 3EB8

Chain ID: A

ChEMBL ID:

UniProt ID: Q7BU69

Base Structure: X-ray

Registration Date: 2025-07-08

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 OptHSide
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 640
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -5079795.306517
FMO2-HF: Nuclear repulsion 4947844.730103
FMO2-HF: Total energy -131950.576414
FMO2-MP2: Total energy -132332.84507


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:53:ALA)


Summations of interaction energy for fragment #1(A:53:ALA)
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.
-7.436-4.8168.827-5.641-5.8070
Interaction energy analysis for fragmet #1(A:53:ALA)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.206 / q_NPA : 0.051
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].
4A54GLU-1-0.895-0.7943.861-0.0810.311-0.001-0.078-0.3130.000
5A55LYS00.058-0.0622.789-4.512-2.0190.265-1.298-1.4600.009
6A55LYS10.7641.0423.398-2.540-1.8960.048-0.359-0.3330.003
7A56HIS00.094-0.0723.225-1.066-0.7250.005-0.083-0.2640.000
8A56HIS0-0.0670.0782.344-0.637-1.9518.512-3.818-3.380-0.012
9A57SER00.031-0.0695.1610.0290.093-0.002-0.005-0.0570.000
10A57SER0-0.0160.0546.248-0.084-0.0840.0000.0000.0000.000
11A58GLU00.145-0.0656.963-0.207-0.2070.0000.0000.0000.000
12A58GLU-1-0.977-0.8367.5941.4711.4710.0000.0000.0000.000
13A59LYS00.113-0.0667.753-0.155-0.1550.0000.0000.0000.000
14A59LYS10.7030.9668.079-0.576-0.5760.0000.0000.0000.000
15A60LYS00.133-0.0459.127-0.048-0.0480.0000.0000.0000.000
16A60LYS10.8291.0349.387-0.137-0.1370.0000.0000.0000.000
17A61LEU00.020-0.10010.950-0.068-0.0680.0000.0000.0000.000
18A61LEU0-0.0310.08511.631-0.013-0.0130.0000.0000.0000.000
19A62MET00.137-0.12012.5880.0300.0300.0000.0000.0000.000
20A62MET0-0.0850.14112.858-0.015-0.0150.0000.0000.0000.000
21A63ASP00.156-0.12113.840-0.026-0.0260.0000.0000.0000.000
22A63ASP-1-0.934-0.79513.4110.4190.4190.0000.0000.0000.000
23A64SER0-0.061-0.11015.480-0.023-0.0230.0000.0000.0000.000
24A64SER0-0.0420.06315.217-0.021-0.0210.0000.0000.0000.000
25A65PHE00.042-0.08017.506-0.033-0.0330.0000.0000.0000.000
26A65PHE0-0.0920.10616.5950.0010.0010.0000.0000.0000.000
27A66SER0-0.002-0.09819.6390.0230.0230.0000.0000.0000.000
28A66SER0-0.0160.10522.0210.0010.0010.0000.0000.0000.000
29A67PRO00.036-0.09623.029-0.006-0.0060.0000.0000.0000.000
30A68SER0-0.027-0.00726.181-0.006-0.0060.0000.0000.0000.000
31A68SER0-0.0620.04127.4550.0020.0020.0000.0000.0000.000
32A69LEU00.068-0.10728.6730.0000.0000.0000.0000.0000.000
33A69LEU0-0.0540.10830.0790.0000.0000.0000.0000.0000.000
34A70SER00.002-0.08331.316-0.004-0.0040.0000.0000.0000.000
35A70SER0-0.0160.06730.2390.0020.0020.0000.0000.0000.000
36A71GLN00.117-0.07532.9760.0040.0040.0000.0000.0000.000
37A71GLN0-0.0830.08337.511-0.001-0.0010.0000.0000.0000.000
38A72ASP0-0.020-0.10734.7640.0000.0000.0000.0000.0000.000
39A72ASP-1-0.958-0.84833.8960.0320.0320.0000.0000.0000.000
40A73LYS00.079-0.09331.609-0.004-0.0040.0000.0000.0000.000
41A73LYS10.7651.02730.821-0.067-0.0670.0000.0000.0000.000
42A74MET00.092-0.08130.977-0.004-0.0040.0000.0000.0000.000
43A74MET0-0.1120.06629.6360.0000.0000.0000.0000.0000.000
44A75ASP00.107-0.12732.4240.0060.0060.0000.0000.0000.000
45A75ASP-1-0.985-0.83034.8140.0380.0380.0000.0000.0000.000
46A76GLY0-0.027-0.11432.5930.0020.0020.0000.0000.0000.000
47A77GLU00.141-0.03228.9260.0110.0110.0000.0000.0000.000
48A77GLU-1-0.827-0.70427.6820.0590.0590.0000.0000.0000.000
49A78PHE00.047-0.09327.697-0.008-0.0080.0000.0000.0000.000
50A78PHE0-0.0830.10023.7150.0040.0040.0000.0000.0000.000
51A79ALA00.112-0.08123.6990.0020.0020.0000.0000.0000.000
52A79ALA0-0.0720.07322.9050.0050.0050.0000.0000.0000.000
53A80HIS00.035-0.09423.651-0.004-0.0040.0000.0000.0000.000
54A80HIS0-0.0960.06024.406-0.006-0.0060.0000.0000.0000.000
55A81ALA00.126-0.08119.6440.0120.0120.0000.0000.0000.000
56A81ALA0-0.0710.09618.9140.0030.0030.0000.0000.0000.000
57A82ASN00.045-0.06521.046-0.011-0.0110.0000.0000.0000.000
58A82ASN0-0.0940.07523.276-0.002-0.0020.0000.0000.0000.000
59A83ILE00.090-0.09317.8270.0110.0110.0000.0000.0000.000
60A83ILE0-0.0800.09115.8410.0030.0030.0000.0000.0000.000
61A84ASP00.078-0.08519.268-0.006-0.0060.0000.0000.0000.000
62A84ASP-1-1.002-0.85117.738-0.068-0.0680.0000.0000.0000.000
63A85GLY00.010-0.12520.753-0.017-0.0170.0000.0000.0000.000
64A86ILE00.1050.02620.7410.0050.0050.0000.0000.0000.000
65A86ILE0-0.1090.08718.973-0.001-0.0010.0000.0000.0000.000
66A87SER00.076-0.08922.0080.0090.0090.0000.0000.0000.000
67A87SER0-0.0770.06424.4390.0030.0030.0000.0000.0000.000
68A88ILE00.023-0.11320.631-0.014-0.0140.0000.0000.0000.000
69A88ILE0-0.0860.09718.3150.0040.0040.0000.0000.0000.000
70A89ARG00.017-0.12622.0620.0120.0120.0000.0000.0000.000
71A89ARG10.8191.03025.315-0.043-0.0430.0000.0000.0000.000
72A90LEU00.084-0.10323.816-0.007-0.0070.0000.0000.0000.000
73A90LEU0-0.0540.10920.4900.0040.0040.0000.0000.0000.000
74A91CYS00.118-0.08624.8100.0020.0020.0000.0000.0000.000
75A91CYS0-0.0700.11829.042-0.002-0.0020.0000.0000.0000.000
76A92LEU00.083-0.10228.0880.0060.0060.0000.0000.0000.000
77A92LEU0-0.0880.12928.0740.0000.0000.0000.0000.0000.000
78A93ASN00.056-0.09030.227-0.006-0.0060.0000.0000.0000.000
79A93ASN0-0.1060.07131.9000.0010.0010.0000.0000.0000.000
80A94LYS00.080-0.08433.5020.0020.0020.0000.0000.0000.000
81A94LYS10.8871.06636.078-0.054-0.0540.0000.0000.0000.000
82A95GLY00.025-0.10931.9690.0000.0000.0000.0000.0000.000
83A96ILE00.068-0.00129.9270.0130.0130.0000.0000.0000.000
84A96ILE0-0.0810.10729.620-0.001-0.0010.0000.0000.0000.000
85A97CYS00.102-0.10026.046-0.011-0.0110.0000.0000.0000.000
86A97CYS0-0.1090.11025.0080.0080.0080.0000.0000.0000.000
87A98SER00.023-0.09526.4410.0050.0050.0000.0000.0000.000
88A98SER0-0.0080.07527.886-0.004-0.0040.0000.0000.0000.000
89A99VAL00.029-0.12222.6820.0040.0040.0000.0000.0000.000
90A99VAL0-0.0850.10620.6740.0020.0020.0000.0000.0000.000
91A100PHE00.059-0.09024.122-0.010-0.0100.0000.0000.0000.000
92A100PHE0-0.0620.09926.523-0.002-0.0020.0000.0000.0000.000
93A101TYR00.137-0.07122.5780.0110.0110.0000.0000.0000.000
94A101TYR0-0.1460.05918.8110.0020.0020.0000.0000.0000.000
95A102LEU00.060-0.11523.446-0.009-0.0090.0000.0000.0000.000
96A102LEU0-0.0920.09825.5430.0010.0010.0000.0000.0000.000
97A103ASP00.208-0.07124.1540.0030.0030.0000.0000.0000.000
98A103ASP-1-1.024-0.85323.197-0.084-0.0840.0000.0000.0000.000
99A104GLY00.044-0.09924.898-0.005-0.0050.0000.0000.0000.000
100A105ASP00.004-0.05328.1290.0080.0080.0000.0000.0000.000
101A105ASP-1-0.950-0.83830.378-0.043-0.0430.0000.0000.0000.000
102A106LYS00.127-0.04727.5760.0050.0050.0000.0000.0000.000
103A106LYS10.6981.00124.5060.0640.0640.0000.0000.0000.000
104A107ILE0-0.013-0.12427.5380.0010.0010.0000.0000.0000.000
105A107ILE0-0.0710.10528.9030.0020.0020.0000.0000.0000.000
106A108GLN00.141-0.08125.7300.0000.0000.0000.0000.0000.000
107A108GLN0-0.0680.08422.951-0.010-0.0100.0000.0000.0000.000
108A109SER00.032-0.06825.7690.0040.0040.0000.0000.0000.000
109A109SER0-0.0300.07427.665-0.001-0.0010.0000.0000.0000.000
110A110THR0-0.012-0.08924.017-0.010-0.0100.0000.0000.0000.000
111A110THR0-0.0050.06022.8160.0000.0000.0000.0000.0000.000
112A111GLN00.156-0.06625.4820.0100.0100.0000.0000.0000.000
113A111GLN0-0.1430.09428.616-0.004-0.0040.0000.0000.0000.000
114A112LEU00.021-0.12124.117-0.008-0.0080.0000.0000.0000.000
115A112LEU0-0.0630.11221.6620.0040.0040.0000.0000.0000.000
116A113SER00.049-0.08124.850-0.009-0.0090.0000.0000.0000.000
117A113SER0-0.0960.01224.3280.0060.0060.0000.0000.0000.000
118A114SER00.113-0.06225.0600.0130.0130.0000.0000.0000.000
119A114SER0-0.0270.07527.9170.0010.0010.0000.0000.0000.000
120A115LYS00.122-0.05623.7620.0130.0130.0000.0000.0000.000
121A115LYS10.8651.06320.631-0.228-0.2280.0000.0000.0000.000
122A116GLU00.081-0.13120.4110.0390.0390.0000.0000.0000.000
123A116GLU-1-0.881-0.73620.5280.1400.1400.0000.0000.0000.000
124A117TYR00.087-0.08420.3720.0280.0280.0000.0000.0000.000
125A117TYR0-0.0490.11723.381-0.005-0.0050.0000.0000.0000.000
126A118ASN00.119-0.05221.9500.0080.0080.0000.0000.0000.000
127A118ASN0-0.1410.03022.731-0.001-0.0010.0000.0000.0000.000
128A119ASN00.106-0.06218.2910.0200.0200.0000.0000.0000.000
129A119ASN0-0.1330.05915.268-0.011-0.0110.0000.0000.0000.000
130A120LEU00.136-0.05817.2160.0670.0670.0000.0000.0000.000
131A120LEU0-0.0640.09518.614-0.012-0.0120.0000.0000.0000.000
132A121LEU00.057-0.13118.1940.0230.0230.0000.0000.0000.000
133A121LEU0-0.0560.10721.719-0.003-0.0030.0000.0000.0000.000
134A122SER0-0.002-0.08917.843-0.018-0.0180.0000.0000.0000.000
135A122SER0-0.0600.05117.0060.0240.0240.0000.0000.0000.000
136A123SER0-0.044-0.08614.4910.0360.0360.0000.0000.0000.000
137A123SER0-0.0520.05213.6000.0020.0020.0000.0000.0000.000
138A124LEU00.011-0.10814.8750.0300.0300.0000.0000.0000.000
139A124LEU0-0.0840.08318.486-0.010-0.0100.0000.0000.0000.000
140A125PRO0-0.040-0.08916.8980.0220.0220.0000.0000.0000.000
141A126PRO00.0450.01617.777-0.025-0.0250.0000.0000.0000.000
142A127LYS00.0430.00920.703-0.016-0.0160.0000.0000.0000.000
143A127LYS10.7670.99619.643-0.188-0.1880.0000.0000.0000.000
144A128GLN00.112-0.08623.3590.0130.0130.0000.0000.0000.000
145A128GLN0-0.0780.12427.302-0.009-0.0090.0000.0000.0000.000
146A129PHE00.137-0.08025.760-0.013-0.0130.0000.0000.0000.000
147A129PHE0-0.1010.10121.282-0.001-0.0010.0000.0000.0000.000
148A130ASN00.165-0.04826.9230.0030.0030.0000.0000.0000.000
149A130ASN0-0.1240.07930.644-0.004-0.0040.0000.0000.0000.000
150A131LEU00.042-0.15028.105-0.008-0.0080.0000.0000.0000.000
151A131LEU0-0.0700.13024.9900.0020.0020.0000.0000.0000.000
152A132GLY00.006-0.09829.129-0.003-0.0030.0000.0000.0000.000
153A133LYS00.121-0.00731.277-0.008-0.0080.0000.0000.0000.000
154A133LYS10.7981.03229.233-0.144-0.1440.0000.0000.0000.000
155A134VAL00.039-0.12129.9280.0100.0100.0000.0000.0000.000
156A134VAL0-0.0390.15530.235-0.001-0.0010.0000.0000.0000.000
157A135HIS0-0.016-0.08426.619-0.008-0.0080.0000.0000.0000.000
158A135HIS0-0.0370.09825.823-0.001-0.0010.0000.0000.0000.000
159A136THR00.119-0.07326.5050.0010.0010.0000.0000.0000.000
160A136THR0-0.0670.06026.188-0.004-0.0040.0000.0000.0000.000
161A137ILE00.049-0.11722.043-0.001-0.0010.0000.0000.0000.000
162A137ILE0-0.0480.13420.0070.0030.0030.0000.0000.0000.000
163A138THR00.069-0.07221.852-0.014-0.0140.0000.0000.0000.000
164A138THR0-0.0540.06321.196-0.008-0.0080.0000.0000.0000.000
165A139ALA00.083-0.08019.6710.0520.0520.0000.0000.0000.000
166A139ALA0-0.0640.11220.852-0.006-0.0060.0000.0000.0000.000
167A140PRO0-0.034-0.11716.004-0.025-0.0250.0000.0000.0000.000
168A141VAL00.045-0.04118.9020.0170.0170.0000.0000.0000.000
169A141VAL0-0.0170.13921.079-0.005-0.0050.0000.0000.0000.000
170A142SER00.009-0.07322.1730.0000.0000.0000.0000.0000.000
171A142SER0-0.0240.09025.353-0.001-0.0010.0000.0000.0000.000
172A143GLY0-0.011-0.10325.451-0.003-0.0030.0000.0000.0000.000
173A144ASN00.0100.04228.275-0.003-0.0030.0000.0000.0000.000
174A144ASN0-0.0400.05529.887-0.011-0.0110.0000.0000.0000.000
175A145PHE00.119-0.11031.7100.0060.0060.0000.0000.0000.000
176A145PHE0-0.0880.13934.000-0.001-0.0010.0000.0000.0000.000
177A146LYS00.115-0.07234.382-0.008-0.0080.0000.0000.0000.000
178A146LYS10.8481.05435.410-0.102-0.1020.0000.0000.0000.000
179A147THR00.030-0.07632.518-0.005-0.0050.0000.0000.0000.000
180A147THR0-0.0690.04430.8400.0030.0030.0000.0000.0000.000
181A148HIS00.135-0.04034.062-0.001-0.0010.0000.0000.0000.000
182A148HIS0-0.0440.07735.0730.0000.0000.0000.0000.0000.000
183A149LYS00.056-0.10231.837-0.006-0.0060.0000.0000.0000.000
184A149LYS10.9001.07929.420-0.157-0.1570.0000.0000.0000.000
185A150PRO00.068-0.07327.2890.0010.0010.0000.0000.0000.000
186A151ALA00.068-0.00425.248-0.011-0.0110.0000.0000.0000.000
187A151ALA0-0.0470.11924.5310.0020.0020.0000.0000.0000.000
188A152PRO00.026-0.11121.9000.0000.0000.0000.0000.0000.000
189A153GLU00.1420.00819.6940.0040.0040.0000.0000.0000.000
190A153GLU-1-0.918-0.80718.8640.3250.3250.0000.0000.0000.000
191A154VAL00.081-0.09520.4080.0330.0330.0000.0000.0000.000
192A154VAL0-0.0880.09924.134-0.002-0.0020.0000.0000.0000.000
193A155ILE00.123-0.06322.9180.0030.0030.0000.0000.0000.000
194A155ILE0-0.0930.08323.596-0.002-0.0020.0000.0000.0000.000
195A156GLU00.113-0.10219.002-0.022-0.0220.0000.0000.0000.000
196A156GLU-1-1.005-0.84616.9830.4020.4020.0000.0000.0000.000
197A157THR0-0.001-0.09018.5580.0160.0160.0000.0000.0000.000
198A157THR0-0.0680.02518.7730.0150.0150.0000.0000.0000.000
199A158ALA00.116-0.07919.5630.0070.0070.0000.0000.0000.000
200A158ALA0-0.0830.08124.146-0.006-0.0060.0000.0000.0000.000
201A159ILE00.038-0.10421.619-0.017-0.0170.0000.0000.0000.000
202A159ILE0-0.1080.09220.253-0.005-0.0050.0000.0000.0000.000
203A160ASN00.003-0.10717.566-0.033-0.0330.0000.0000.0000.000
204A160ASN0-0.1950.01716.822-0.001-0.0010.0000.0000.0000.000
205A161CYS00.137-0.05818.3340.0290.0290.0000.0000.0000.000
206A161CYS0-0.1320.07920.581-0.007-0.0070.0000.0000.0000.000
207A162CYS00.033-0.10220.406-0.021-0.0210.0000.0000.0000.000
208A162CYS0-0.1110.08620.816-0.009-0.0090.0000.0000.0000.000
209A163THR00.052-0.07922.2350.0090.0090.0000.0000.0000.000
210A163THR0-0.0330.05225.2870.0000.0000.0000.0000.0000.000
211A164SER00.132-0.08225.973-0.001-0.0010.0000.0000.0000.000
212A164SER0-0.0590.06428.594-0.001-0.0010.0000.0000.0000.000
213A165ILE00.012-0.11328.8700.0000.0000.0000.0000.0000.000
214A165ILE0-0.1020.10029.7090.0000.0000.0000.0000.0000.000
215A166ILE0-0.010-0.14531.687-0.001-0.0010.0000.0000.0000.000
216A166ILE0-0.1010.12033.3900.0000.0000.0000.0000.0000.000
217A167PRO0-0.002-0.11235.186-0.002-0.0020.0000.0000.0000.000
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