FMODB

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

Last updated: 2025-07-23

All entries: 44592

Number of unique PDB entries: 7794

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FMODB ID: RYJ28

Calculation Name: 5WSX-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WSX

Chain ID: A

ChEMBL ID:

UniProt ID: Q79ZR9

Base Structure: X-ray

Registration Date: 2025-07-10

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 324
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -1811271.211623
FMO2-HF: Nuclear repulsion 1742178.01676
FMO2-HF: Total energy -69093.194863
FMO2-MP2: Total energy -69290.909426


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:-1:ARG)


Summations of interaction energy for fragment #1(A:-1:ARG)
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.
-23.562-17.1144.266-5.252-5.4638.673617379884E-19
Interaction energy analysis for fragmet #1(A:-1:ARG)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.135 / q_NPA : 0.006
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].
4A0HIS0-0.1100.0694.605-1.535-1.219-0.001-0.133-0.1820.000
5A1MET00.078-0.0822.398-6.437-3.4520.975-1.959-2.0010.015
6A1MET0-0.1140.0713.148-1.638-1.0030.059-0.315-0.3800.002
7A2THR0-0.045-0.0682.165-1.804-1.1350.588-0.471-0.7850.000
8A2THR0-0.0300.0233.486-0.503-0.0630.011-0.217-0.234-0.001
9A3THR00.101-0.0702.452-2.356-1.2922.636-2.030-1.670-0.015
10A3THR0-0.0370.0945.3470.2470.2470.0000.0000.0000.000
11A4ALA00.118-0.0834.2420.5380.571-0.002-0.012-0.0190.000
12A4ALA0-0.0390.1305.275-0.052-0.0520.0000.0000.0000.000
13A5GLN00.070-0.1266.074-0.226-0.2260.0000.0000.0000.000
14A5GLN0-0.1090.0899.2250.0820.0820.0000.0000.0000.000
15A6HIS0-0.021-0.1399.6480.1260.1260.0000.0000.0000.000
16A6HIS0-0.0450.1109.8090.0690.0690.0000.0000.0000.000
17A7PRO00.030-0.07512.904-0.025-0.0250.0000.0000.0000.000
18A8THR00.0090.00516.494-0.031-0.0310.0000.0000.0000.000
19A8THR00.0390.08720.567-0.010-0.0100.0000.0000.0000.000
20A9ASP00.154-0.01319.0540.0320.0320.0000.0000.0000.000
21A9ASP-1-0.936-0.80918.024-0.262-0.2620.0000.0000.0000.000
22A10GLU00.102-0.10819.979-0.017-0.0170.0000.0000.0000.000
23A10GLU-1-0.936-0.83823.265-0.172-0.1720.0000.0000.0000.000
24A11ASP00.104-0.11323.6790.0000.0000.0000.0000.0000.000
25A11ASP-1-0.998-0.84823.932-0.128-0.1280.0000.0000.0000.000
26A12LEU00.077-0.11221.1720.0110.0110.0000.0000.0000.000
27A12LEU0-0.1100.12118.670-0.002-0.0020.0000.0000.0000.000
28A13LEU00.073-0.13322.673-0.012-0.0120.0000.0000.0000.000
29A13LEU0-0.1060.11222.648-0.003-0.0030.0000.0000.0000.000
30A14ALA00.100-0.10723.888-0.003-0.0030.0000.0000.0000.000
31A14ALA0-0.0570.11627.7550.0030.0030.0000.0000.0000.000
32A15ARG00.085-0.09126.3590.0100.0100.0000.0000.0000.000
33A15ARG10.7831.02524.2920.1930.1930.0000.0000.0000.000
34A16VAL00.048-0.12624.7550.0110.0110.0000.0000.0000.000
35A16VAL0-0.0850.11622.651-0.003-0.0030.0000.0000.0000.000
36A17LEU00.051-0.14726.0340.0010.0010.0000.0000.0000.000
37A17LEU0-0.0710.12826.8600.0020.0020.0000.0000.0000.000
38A18VAL00.044-0.09428.8980.0090.0090.0000.0000.0000.000
39A18VAL0-0.0820.10930.4470.0010.0010.0000.0000.0000.000
40A19PRO0-0.028-0.13330.2210.0100.0100.0000.0000.0000.000
41A20TYR00.0240.00032.4100.0070.0070.0000.0000.0000.000
42A20TYR0-0.0640.11128.115-0.001-0.0010.0000.0000.0000.000
43A21LYS00.104-0.08633.7750.0040.0040.0000.0000.0000.000
44A21LYS10.9411.08037.8480.1110.1110.0000.0000.0000.000
45A22ASP00.123-0.09735.572-0.009-0.0090.0000.0000.0000.000
46A22ASP-1-0.928-0.79637.082-0.105-0.1050.0000.0000.0000.000
47A23HIS00.029-0.11435.756-0.006-0.0060.0000.0000.0000.000
48A23HIS0-0.0450.10738.5310.0030.0030.0000.0000.0000.000
49A24CYS0-0.019-0.12634.9470.0000.0000.0000.0000.0000.000
50A24CYS0-0.2980.13334.5350.0010.0010.0000.0000.0000.000
51A25LYS00.101-0.07531.382-0.013-0.0130.0000.0000.0000.000
52A25LYS10.7161.00831.4740.1290.1290.0000.0000.0000.000
53A26TYR00.031-0.11430.1200.0100.0100.0000.0000.0000.000
54A26TYR0-0.0480.11129.823-0.003-0.0030.0000.0000.0000.000
55A27LEU00.201-0.08325.5720.0080.0080.0000.0000.0000.000
56A27LEU0-0.1370.10622.356-0.003-0.0030.0000.0000.0000.000
57A28ARG0-0.019-0.15325.8480.0060.0060.0000.0000.0000.000
58A28ARG10.7731.01826.6620.1550.1550.0000.0000.0000.000
59A29SER00.064-0.04322.5760.0130.0130.0000.0000.0000.000
60A29SER0-0.0300.05622.007-0.002-0.0020.0000.0000.0000.000
61A30ALA00.144-0.07819.2030.0030.0030.0000.0000.0000.000
62A30ALA0-0.0790.07318.676-0.003-0.0030.0000.0000.0000.000
63A31VAL00.093-0.09415.8630.0070.0070.0000.0000.0000.000
64A31VAL0-0.1000.10713.7210.0020.0020.0000.0000.0000.000
65A32VAL00.092-0.11313.002-0.012-0.0120.0000.0000.0000.000
66A32VAL0-0.0860.11711.2870.0100.0100.0000.0000.0000.000
67A33THR0-0.001-0.0809.1940.0550.0550.0000.0000.0000.000
68A33THR0-0.0670.0388.2560.0580.0580.0000.0000.0000.000
69A34GLU00.162-0.1055.9370.3220.3220.0000.0000.0000.000
70A34GLU-1-0.936-0.8023.981-6.352-5.9990.004-0.098-0.259-0.001
71A35SER00.010-0.0606.0420.0010.0010.0000.0000.0000.000
72A35SER0-0.0610.0388.306-0.057-0.0570.0000.0000.0000.000
73A36ASP00.154-0.0944.654-1.512-1.494-0.002-0.009-0.0070.000
74A36ASP-1-0.928-0.8046.391-1.371-1.3710.0000.0000.0000.000
75A37THR0-0.145-0.1204.774-1.165-1.230-0.002-0.0080.0740.000
76A37THR0-0.0200.0558.4760.2550.2550.0000.0000.0000.000
77A38GLY00.014-0.1065.4400.3510.3510.0000.0000.0000.000
78A39ARG00.0770.0106.1640.4570.4570.0000.0000.0000.000
79A39ARG10.7310.9819.9281.1351.1350.0000.0000.0000.000
80A40ALA00.132-0.0628.885-0.279-0.2790.0000.0000.0000.000
81A40ALA0-0.0530.12310.8310.0390.0390.0000.0000.0000.000
82A41VAL00.068-0.11410.9370.1360.1360.0000.0000.0000.000
83A41VAL0-0.0810.09111.0950.0020.0020.0000.0000.0000.000
84A42ALA00.100-0.08412.909-0.044-0.0440.0000.0000.0000.000
85A42ALA0-0.0580.09916.3910.0130.0130.0000.0000.0000.000
86A43ARG00.092-0.09915.7280.0160.0160.0000.0000.0000.000
87A43ARG10.7040.98116.3070.3790.3790.0000.0000.0000.000
88A44CYS00.057-0.12517.5400.0090.0090.0000.0000.0000.000
89A44CYS0-0.1250.10619.293-0.008-0.0080.0000.0000.0000.000
90A45GLU00.123-0.06020.951-0.003-0.0030.0000.0000.0000.000
91A45GLU-1-0.908-0.79622.922-0.223-0.2230.0000.0000.0000.000
92A46PHE00.034-0.12424.524-0.004-0.0040.0000.0000.0000.000
93A46PHE0-0.0340.10823.238-0.005-0.0050.0000.0000.0000.000
94A47ALA00.167-0.07527.5960.0040.0040.0000.0000.0000.000
95A47ALA0-0.0810.10131.0300.0020.0020.0000.0000.0000.000
96A48ILE0-0.005-0.12431.339-0.003-0.0030.0000.0000.0000.000
97A48ILE0-0.0730.11932.254-0.001-0.0010.0000.0000.0000.000
98A49PRO0-0.011-0.12134.3680.0050.0050.0000.0000.0000.000
99A50GLU00.109-0.02837.3370.0050.0050.0000.0000.0000.000
100A50GLU-1-1.009-0.82240.279-0.087-0.0870.0000.0000.0000.000
101A51SER0-0.006-0.09537.962-0.007-0.0070.0000.0000.0000.000
102A51SER0-0.0550.07638.7070.0020.0020.0000.0000.0000.000
103A52CYS00.097-0.10137.2330.0050.0050.0000.0000.0000.000
104A53TYR00.084-0.09038.6280.0040.0040.0000.0000.0000.000
105A53TYR0-0.1030.04237.9300.0000.0000.0000.0000.0000.000
106A54ILE00.087-0.09240.9800.0030.0030.0000.0000.0000.000
107A54ILE0-0.0860.08041.2150.0000.0000.0000.0000.0000.000
108A55ASP00.061-0.10842.769-0.005-0.0050.0000.0000.0000.000
109A55ASP-1-0.983-0.85646.733-0.082-0.0820.0000.0000.0000.000
110A56ASP00.109-0.04742.4010.0010.0010.0000.0000.0000.000
111A56ASP-1-0.859-0.78240.703-0.104-0.1040.0000.0000.0000.000
112A57THR00.008-0.10339.7050.0050.0050.0000.0000.0000.000
113A57THR0-0.0480.07137.743-0.001-0.0010.0000.0000.0000.000
114A58GLY0-0.033-0.10241.1970.0030.0030.0000.0000.0000.000
115A59HIS00.0870.03538.038-0.003-0.0030.0000.0000.0000.000
116A59HIS0-0.1480.02836.9330.0040.0040.0000.0000.0000.000
117A60LEU00.142-0.06433.6560.0050.0050.0000.0000.0000.000
118A60LEU0-0.0970.11930.383-0.001-0.0010.0000.0000.0000.000
119A61ASN00.015-0.06835.088-0.002-0.0020.0000.0000.0000.000
120A61ASN0-0.0770.05536.779-0.005-0.0050.0000.0000.0000.000
121A62SER00.138-0.05633.657-0.009-0.0090.0000.0000.0000.000
122A62SER0-0.0320.06734.5960.0030.0030.0000.0000.0000.000
123A63VAL00.045-0.09533.351-0.013-0.0130.0000.0000.0000.000
124A63VAL0-0.0530.11135.9640.0010.0010.0000.0000.0000.000
125A64GLU00.076-0.13633.267-0.009-0.0090.0000.0000.0000.000
126A64GLU-1-0.796-0.75633.156-0.135-0.1350.0000.0000.0000.000
127A65VAL00.112-0.07029.932-0.009-0.0090.0000.0000.0000.000
128A65VAL0-0.1020.09028.816-0.001-0.0010.0000.0000.0000.000
129A66ASN00.107-0.08828.658-0.022-0.0220.0000.0000.0000.000
130A66ASN0-0.1020.07429.9770.0070.0070.0000.0000.0000.000
131A67ILE00.030-0.08928.899-0.017-0.0170.0000.0000.0000.000
132A67ILE0-0.0660.08430.8240.0020.0020.0000.0000.0000.000
133A68CYS00.124-0.12227.824-0.007-0.0070.0000.0000.0000.000
134A68CYS0-0.1290.10127.0390.0040.0040.0000.0000.0000.000
135A69TYR00.101-0.06324.604-0.017-0.0170.0000.0000.0000.000
136A69TYR0-0.0900.06221.4460.0030.0030.0000.0000.0000.000
137A70ASN00.059-0.05523.947-0.035-0.0350.0000.0000.0000.000
138A70ASN0-0.0900.06227.547-0.009-0.0090.0000.0000.0000.000
139A71GLN00.068-0.09524.563-0.020-0.0200.0000.0000.0000.000
140A71GLN0-0.0440.08725.896-0.001-0.0010.0000.0000.0000.000
141A72MET00.184-0.06521.901-0.007-0.0070.0000.0000.0000.000
142A72MET0-0.1370.09020.281-0.007-0.0070.0000.0000.0000.000
143A73MET00.082-0.11820.147-0.043-0.0430.0000.0000.0000.000
144A73MET0-0.1200.09420.369-0.007-0.0070.0000.0000.0000.000
145A74TYR00.062-0.10719.928-0.049-0.0490.0000.0000.0000.000
146A74TYR0-0.0990.08123.3320.0080.0080.0000.0000.0000.000
147A75TYR00.105-0.08120.488-0.012-0.0120.0000.0000.0000.000
148A75TYR0-0.0830.12017.3540.0080.0080.0000.0000.0000.000
149A76LEU00.080-0.11716.550-0.005-0.0050.0000.0000.0000.000
150A76LEU0-0.1040.10113.6000.0090.0090.0000.0000.0000.000
151A77VAL00.039-0.10215.583-0.099-0.0990.0000.0000.0000.000
152A77VAL0-0.0760.11217.4870.0020.0020.0000.0000.0000.000
153A78ALA00.141-0.06216.415-0.047-0.0470.0000.0000.0000.000
154A78ALA0-0.0940.09019.8520.0120.0120.0000.0000.0000.000
155A79LYS00.104-0.12116.1040.0120.0120.0000.0000.0000.000
156A79LYS10.6710.98013.9210.3800.3800.0000.0000.0000.000
157A80SER00.032-0.10512.1980.0070.0070.0000.0000.0000.000
158A80SER0-0.0450.05011.860-0.061-0.0610.0000.0000.0000.000
159A81VAL00.070-0.08612.087-0.122-0.1220.0000.0000.0000.000
160A81VAL0-0.0910.09515.3650.0070.0070.0000.0000.0000.000
161A82LYS00.045-0.08013.950-0.004-0.0040.0000.0000.0000.000
162A82LYS10.7270.96115.7720.2700.2700.0000.0000.0000.000
163A83GLU0-0.008-0.10811.6120.1070.1070.0000.0000.0000.000
164A83GLU-1-0.929-0.82510.867-0.354-0.3540.0000.0000.0000.000
165A84GLY00.021-0.1059.550-0.103-0.1030.0000.0000.0000.000
166A85LEU00.058-0.0017.617-0.297-0.2970.0000.0000.0000.000
167A85LEU0-0.0890.0946.5180.0380.0380.0000.0000.0000.000
168A86LEU00.161-0.0718.650-0.180-0.1800.0000.0000.0000.000
169A86LEU0-0.1210.09012.8650.0240.0240.0000.0000.0000.000
170A87ALA00.102-0.09110.4590.1130.1130.0000.0000.0000.000
171A87ALA0-0.1160.09910.0330.0030.0030.0000.0000.0000.000
172A88GLY0-0.078-0.14911.1420.1420.1420.0000.0000.0000.000
173A89PHE0-0.0150.01313.1080.1090.1090.0000.0000.0000.000
174A89PHE0-0.0870.05714.3710.0260.0260.0000.0000.0000.000
175A90GLU00.135-0.11610.8620.0790.0790.0000.0000.0000.000
176A90GLU-1-0.857-0.7918.974-1.036-1.0360.0000.0000.0000.000
177A91SER00.031-0.06611.9810.0620.0620.0000.0000.0000.000
178A91SER0-0.0520.05315.207-0.004-0.0040.0000.0000.0000.000
179A92TRP0-0.043-0.13615.1710.0780.0780.0000.0000.0000.000
180A92TRP0-0.0980.07516.5800.0100.0100.0000.0000.0000.000
181A93THR00.061-0.06415.817-0.044-0.0440.0000.0000.0000.000
182A93THR0-0.0160.06617.8440.0060.0060.0000.0000.0000.000
183A94LEU00.163-0.05818.195-0.012-0.0120.0000.0000.0000.000
184A94LEU0-0.0920.11018.3690.0040.0040.0000.0000.0000.000
185A95ASP00.132-0.08519.471-0.008-0.0080.0000.0000.0000.000
186A95ASP-1-1.009-0.85823.031-0.155-0.1550.0000.0000.0000.000
187A96ASP00.035-0.16722.1620.0070.0070.0000.0000.0000.000
188A96ASP-1-0.875-0.76921.286-0.170-0.1700.0000.0000.0000.000
189A97PHE00.118-0.08719.9450.0180.0180.0000.0000.0000.000
190A97PHE0-0.0850.11518.508-0.011-0.0110.0000.0000.0000.000
191A98TRP00.059-0.08821.383-0.006-0.0060.0000.0000.0000.000
192A98TRP0-0.0600.08722.477-0.001-0.0010.0000.0000.0000.000
193A99LYS00.077-0.07323.666-0.001-0.0010.0000.0000.0000.000
194A99LYS10.7400.99525.2130.1590.1590.0000.0000.0000.000
195A100HIS0-0.048-0.10425.1310.0110.0110.0000.0000.0000.000
196A100HIS0-0.0830.05424.8750.0100.0100.0000.0000.0000.000
197A101GLN00.157-0.06222.2540.0160.0160.0000.0000.0000.000
198A101GLN0-0.0830.08021.092-0.017-0.0170.0000.0000.0000.000
199A102LEU00.113-0.09523.479-0.009-0.0090.0000.0000.0000.000
200A102LEU0-0.1350.08121.996-0.004-0.0040.0000.0000.0000.000
201A103PRO0-0.037-0.13224.243-0.002-0.0020.0000.0000.0000.000
202A104ASP00.0720.01526.7190.0070.0070.0000.0000.0000.000
203A104ASP-1-1.036-0.85826.595-0.188-0.1880.0000.0000.0000.000
204A105ILE00.165-0.09124.080-0.007-0.0070.0000.0000.0000.000
205A105ILE0-0.0950.07721.420-0.009-0.0090.0000.0000.0000.000
206A106LEU0-0.005-0.11725.0670.0130.0130.0000.0000.0000.000
207A106LEU0-0.0730.10527.8460.0040.0040.0000.0000.0000.000
208A107ILE00.151-0.09526.008-0.023-0.0230.0000.0000.0000.000
209A107ILE0-0.1080.11225.8060.0010.0010.0000.0000.0000.000
210A108ALA00.081-0.09026.6900.0210.0210.0000.0000.0000.000
211A108ALA0-0.1150.08226.888-0.002-0.0020.0000.0000.0000.000
212A109ARG00.089-0.10627.3570.0200.0200.0000.0000.0000.000
213A109ARG10.7070.98027.6520.2360.2360.0000.0000.0000.000
214A110PHE00.120-0.09827.146-0.024-0.0240.0000.0000.0000.000
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