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: 15N6Z

Calculation Name: 3U1V-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 3U1V

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-07-14

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 620
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -4916110.318037
FMO2-HF: Nuclear repulsion 4785827.980176
FMO2-HF: Total energy -130282.337862
FMO2-MP2: Total energy -130658.249352


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:MET)


Summations of interaction energy for fragment #1(A:1:MET)
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.
-1.021.846-0.011-1.495-1.3590.005
Interaction energy analysis for fragmet #1(A:1:MET)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.133 / q_NPA : 0.036
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].
4A2LYS10.8111.0114.0442.0092.4710.004-0.198-0.2680.000
5A3THR00.056-0.0963.888-2.158-0.053-0.011-1.248-0.8460.005
6A3THR0-0.0460.0976.892-0.233-0.2330.0000.0000.0000.000
7A4ILE00.074-0.0906.8410.3660.3660.0000.0000.0000.000
8A4ILE0-0.1200.0777.9720.0710.0710.0000.0000.0000.000
9A5PHE00.120-0.0799.789-0.041-0.0410.0000.0000.0000.000
10A5PHE0-0.0840.11112.6840.0250.0250.0000.0000.0000.000
11A6SER00.041-0.09013.0390.0750.0750.0000.0000.0000.000
12A6SER0-0.0940.05215.0230.0270.0270.0000.0000.0000.000
13A7ALA00.111-0.07016.044-0.012-0.0120.0000.0000.0000.000
14A7ALA0-0.0910.09019.3850.0040.0040.0000.0000.0000.000
15A8ILE0-0.001-0.13919.5260.0270.0270.0000.0000.0000.000
16A8ILE0-0.0790.11219.3560.0050.0050.0000.0000.0000.000
17A9CYS00.167-0.07222.216-0.005-0.0050.0000.0000.0000.000
18A9CYS0-0.1270.09626.1990.0040.0040.0000.0000.0000.000
19A10PRO0-0.015-0.08925.8300.0110.0110.0000.0000.0000.000
20A11THR00.0380.01927.5630.0130.0130.0000.0000.0000.000
21A11THR0-0.0440.06729.5980.0040.0040.0000.0000.0000.000
22A12GLY0-0.022-0.11129.703-0.005-0.0050.0000.0000.0000.000
23A13VAL00.039-0.01330.582-0.004-0.0040.0000.0000.0000.000
24A13VAL0-0.0500.10931.9110.0010.0010.0000.0000.0000.000
25A14ILE00.068-0.11927.185-0.005-0.0050.0000.0000.0000.000
26A14ILE0-0.0440.12524.445-0.001-0.0010.0000.0000.0000.000
27A15THR00.096-0.05528.3410.0090.0090.0000.0000.0000.000
28A15THR0-0.0570.04729.338-0.003-0.0030.0000.0000.0000.000
29A16ILE00.084-0.10927.547-0.016-0.0160.0000.0000.0000.000
30A16ILE0-0.0070.15528.9650.0000.0000.0000.0000.0000.000
31A17GLY00.041-0.08526.9570.0040.0040.0000.0000.0000.000
32A18ARG00.048-0.00324.5780.0000.0000.0000.0000.0000.000
33A18ARG10.8841.07223.5550.1940.1940.0000.0000.0000.000
34A19TYR00.088-0.12522.973-0.025-0.0250.0000.0000.0000.000
35A19TYR0-0.0190.12223.0000.0060.0060.0000.0000.0000.000
36A20ILE0-0.045-0.12322.654-0.007-0.0070.0000.0000.0000.000
37A20ILE0-0.0390.13724.6740.0000.0000.0000.0000.0000.000
38A21GLY00.061-0.09222.1020.0140.0140.0000.0000.0000.000
39A22ALA00.0580.02119.063-0.004-0.0040.0000.0000.0000.000
40A22ALA0-0.1030.06119.959-0.004-0.0040.0000.0000.0000.000
41A23LEU00.103-0.07718.185-0.020-0.0200.0000.0000.0000.000
42A23LEU0-0.1080.10418.6950.0050.0050.0000.0000.0000.000
43A24ARG00.160-0.08818.476-0.032-0.0320.0000.0000.0000.000
44A24ARG10.7691.00820.0690.0530.0530.0000.0000.0000.000
45A25GLN00.126-0.06216.1910.0200.0200.0000.0000.0000.000
46A25GLN0-0.0790.07515.1340.0190.0190.0000.0000.0000.000
47A26PHE00.050-0.07413.5660.0360.0360.0000.0000.0000.000
48A26PHE0-0.0890.08211.9400.0020.0020.0000.0000.0000.000
49A27VAL00.122-0.08213.740-0.072-0.0720.0000.0000.0000.000
50A27VAL0-0.0930.10817.4690.0030.0030.0000.0000.0000.000
51A28GLU00.062-0.11513.566-0.009-0.0090.0000.0000.0000.000
52A28GLU-1-0.991-0.85013.4700.0450.0450.0000.0000.0000.000
53A29LEU00.090-0.07610.0730.0630.0630.0000.0000.0000.000
54A29LEU0-0.0950.06310.127-0.019-0.0190.0000.0000.0000.000
55A30GLN00.134-0.0998.764-0.175-0.1750.0000.0000.0000.000
56A30GLN0-0.1280.09111.282-0.055-0.0550.0000.0000.0000.000
57A31HIS0-0.027-0.1048.824-0.242-0.2420.0000.0000.0000.000
58A31HIS10.7210.97510.4000.1720.1720.0000.0000.0000.000
59A32GLU00.096-0.1366.1000.2900.2900.0000.0000.0000.000
60A32GLU-1-0.961-0.8586.4610.4000.4000.0000.0000.0000.000
61A33TYR0-0.059-0.1124.2690.2520.461-0.001-0.039-0.1690.000
62A33TYR0-0.1030.0605.4760.2110.2110.0000.0000.0000.000
63A34ASN00.273-0.0104.6610.4450.491-0.002-0.005-0.0390.000
64A34ASN0-0.1570.0504.8060.2510.295-0.001-0.005-0.0370.000
65A35CYS00.064-0.1336.0150.0890.0890.0000.0000.0000.000
66A35CYS0-0.1480.1238.3650.1090.1090.0000.0000.0000.000
67A36TYR00.056-0.0919.6290.0930.0930.0000.0000.0000.000
68A36TYR0-0.0450.09310.0700.0640.0640.0000.0000.0000.000
69A37PHE00.089-0.07512.7460.0210.0210.0000.0000.0000.000
70A37PHE0-0.1030.08213.0960.0080.0080.0000.0000.0000.000
71A38CYS00.204-0.09116.0900.0340.0340.0000.0000.0000.000
72A38CYS0-0.1420.11417.505-0.001-0.0010.0000.0000.0000.000
73A39ILE00.130-0.09118.7660.0100.0100.0000.0000.0000.000
74A39ILE0-0.1030.11321.5020.0050.0050.0000.0000.0000.000
75A40ALA00.142-0.06822.4710.0070.0070.0000.0000.0000.000
76A40ALA0-0.1170.08622.847-0.001-0.0010.0000.0000.0000.000
77A41ASP00.113-0.12424.2100.0200.0200.0000.0000.0000.000
78A41ASP-1-0.820-0.74926.500-0.266-0.2660.0000.0000.0000.000
79A42GLN00.044-0.13126.8120.0210.0210.0000.0000.0000.000
80A42GLN0-0.0650.09926.359-0.015-0.0150.0000.0000.0000.000
81A43SER00.073-0.08327.0750.0140.0140.0000.0000.0000.000
82A43SER0-0.0120.06425.864-0.008-0.0080.0000.0000.0000.000
83A44ALA00.041-0.08228.2230.0120.0120.0000.0000.0000.000
84A44ALA0-0.0820.10329.5200.0010.0010.0000.0000.0000.000
85A45ILE00.020-0.10930.6350.0130.0130.0000.0000.0000.000
86A45ILE0-0.0710.10431.5930.0010.0010.0000.0000.0000.000
87A46THR00.009-0.09132.6060.0090.0090.0000.0000.0000.000
88A46THR0-0.0600.06031.2940.0030.0030.0000.0000.0000.000
89A47VAL00.038-0.09734.0440.0070.0070.0000.0000.0000.000
90A47VAL0-0.0760.09634.4670.0010.0010.0000.0000.0000.000
91A48TRP00.159-0.07036.233-0.007-0.0070.0000.0000.0000.000
92A48TRP0-0.0570.09340.2460.0000.0000.0000.0000.0000.000
93A49GLN0-0.039-0.13935.7650.0010.0010.0000.0000.0000.000
94A49GLN0-0.0540.09333.8150.0020.0020.0000.0000.0000.000
95A50ASP00.090-0.09237.229-0.001-0.0010.0000.0000.0000.000
96A50ASP-1-0.910-0.82039.345-0.110-0.1100.0000.0000.0000.000
97A51PRO0-0.009-0.09837.062-0.005-0.0050.0000.0000.0000.000
98A52HIS00.1440.03736.637-0.009-0.0090.0000.0000.0000.000
99A52HIS0-0.0970.07939.5620.0020.0020.0000.0000.0000.000
100A53GLU00.110-0.08836.852-0.004-0.0040.0000.0000.0000.000
101A53GLU-1-0.925-0.79936.375-0.118-0.1180.0000.0000.0000.000
102A54LEU00.065-0.13133.403-0.004-0.0040.0000.0000.0000.000
103A54LEU0-0.0910.10331.0310.0000.0000.0000.0000.0000.000
104A55ARG00.082-0.09131.995-0.014-0.0140.0000.0000.0000.000
105A55ARG10.8881.07632.6640.1650.1650.0000.0000.0000.000
106A56GLN00.075-0.11032.044-0.010-0.0100.0000.0000.0000.000
107A56GLN0-0.0660.11334.727-0.001-0.0010.0000.0000.0000.000
108A57ASN00.073-0.09231.289-0.004-0.0040.0000.0000.0000.000
109A57ASN0-0.0840.09530.7680.0030.0030.0000.0000.0000.000
110A58ILE00.132-0.09327.686-0.007-0.0070.0000.0000.0000.000
111A58ILE0-0.0980.10926.609-0.001-0.0010.0000.0000.0000.000
112A59ARG00.096-0.07526.826-0.022-0.0220.0000.0000.0000.000
113A59ARG10.7821.00428.9930.1630.1630.0000.0000.0000.000
114A60ARG00.068-0.07527.670-0.006-0.0060.0000.0000.0000.000
115A60ARG10.7030.95330.2030.1330.1330.0000.0000.0000.000
116A61LEU00.136-0.09426.0300.0060.0060.0000.0000.0000.000
117A61LEU0-0.0980.12023.7800.0000.0000.0000.0000.0000.000
118A62ALA00.085-0.11423.083-0.010-0.0100.0000.0000.0000.000
119A62ALA0-0.0170.12623.750-0.001-0.0010.0000.0000.0000.000
120A63ALA00.095-0.08923.320-0.017-0.0170.0000.0000.0000.000
121A63ALA0-0.0410.12427.4100.0040.0040.0000.0000.0000.000
122A64LEU00.100-0.07925.0180.0080.0080.0000.0000.0000.000
123A64LEU0-0.1320.07125.4690.0020.0020.0000.0000.0000.000
124A65TYR00.047-0.12120.9180.0210.0210.0000.0000.0000.000
125A65TYR0-0.0860.08318.4140.0080.0080.0000.0000.0000.000
126A66LEU00.083-0.10620.364-0.017-0.0170.0000.0000.0000.000
127A66LEU0-0.0430.12819.549-0.003-0.0030.0000.0000.0000.000
128A67ALA00.034-0.13321.6500.0110.0110.0000.0000.0000.000
129A67ALA0-0.0650.13125.6570.0020.0020.0000.0000.0000.000
130A68VAL0-0.002-0.13522.2510.0280.0280.0000.0000.0000.000
131A68VAL0-0.1210.08420.2610.0010.0010.0000.0000.0000.000
132A69GLY00.023-0.11219.5290.0240.0240.0000.0000.0000.000
133A70ILE00.0390.01716.1660.0130.0130.0000.0000.0000.000
134A70ILE0-0.0950.09115.095-0.010-0.0100.0000.0000.0000.000
135A71ASP00.182-0.09615.1140.0280.0280.0000.0000.0000.000
136A71ASP-1-0.909-0.77514.334-0.263-0.2630.0000.0000.0000.000
137A72PRO00.012-0.09114.283-0.083-0.0830.0000.0000.0000.000
138A73THR0-0.026-0.01514.835-0.055-0.0550.0000.0000.0000.000
139A73THR0-0.0390.04315.1700.0220.0220.0000.0000.0000.000
140A74GLN00.008-0.09910.823-0.034-0.0340.0000.0000.0000.000
141A74GLN0-0.0710.09710.3950.0420.0420.0000.0000.0000.000
142A75ALA00.094-0.0719.860-0.273-0.2730.0000.0000.0000.000
143A75ALA0-0.0780.08812.0540.0190.0190.0000.0000.0000.000
144A76THR0-0.024-0.11611.9450.1210.1210.0000.0000.0000.000
145A76THR0-0.0560.08211.7740.0310.0310.0000.0000.0000.000
146A77LEU00.134-0.09914.019-0.051-0.0510.0000.0000.0000.000
147A77LEU0-0.1160.11317.2740.0030.0030.0000.0000.0000.000
148A78PHE00.102-0.07317.4100.0360.0360.0000.0000.0000.000
149A78PHE0-0.0540.09215.968-0.023-0.0230.0000.0000.0000.000
150A79ILE00.106-0.09619.926-0.021-0.0210.0000.0000.0000.000
151A79ILE0-0.0730.12323.6660.0050.0050.0000.0000.0000.000
152A80ALA00.172-0.06322.007-0.009-0.0090.0000.0000.0000.000
153A80ALA0-0.0980.08422.5560.0010.0010.0000.0000.0000.000
154A81SER0-0.008-0.11022.982-0.014-0.0140.0000.0000.0000.000
155A81SER0-0.0830.01627.6940.0050.0050.0000.0000.0000.000
156A82GLU0-0.041-0.14024.7260.0210.0210.0000.0000.0000.000
157A82GLU-1-0.907-0.81623.711-0.298-0.2980.0000.0000.0000.000
158A83VAL00.069-0.10921.6380.0080.0080.0000.0000.0000.000
159A83VAL0-0.1580.09519.856-0.010-0.0100.0000.0000.0000.000
160A84PRO00.054-0.09723.116-0.006-0.0060.0000.0000.0000.000
161A85ALA00.1660.01722.2450.0280.0280.0000.0000.0000.000
162A85ALA0-0.0600.11421.583-0.009-0.0090.0000.0000.0000.000
163A86HIS00.053-0.12122.560-0.002-0.0020.0000.0000.0000.000
164A86HIS0-0.0480.09018.8530.0330.0330.0000.0000.0000.000
165A87ALA00.121-0.07423.336-0.001-0.0010.0000.0000.0000.000
166A87ALA0-0.0920.09928.0990.0040.0040.0000.0000.0000.000
167A88GLN00.008-0.11526.2330.0200.0200.0000.0000.0000.000
168A88GLN0-0.0630.09025.457-0.012-0.0120.0000.0000.0000.000
169A89ALA00.080-0.11023.1640.0300.0300.0000.0000.0000.000
170A89ALA0-0.0430.11922.753-0.010-0.0100.0000.0000.0000.000
171A90ALA00.104-0.12424.6840.0010.0010.0000.0000.0000.000
172A90ALA0-0.0370.13025.7480.0020.0020.0000.0000.0000.000
173A91TRP00.055-0.08026.4170.0130.0130.0000.0000.0000.000
174A91TRP0-0.0550.09629.7010.0050.0050.0000.0000.0000.000
175A92MET00.073-0.09527.3690.0210.0210.0000.0000.0000.000
176A92MET0-0.0660.11825.3730.0000.0000.0000.0000.0000.000
177A93LEU00.035-0.13825.9490.0170.0170.0000.0000.0000.000
178A93LEU0-0.0640.12122.5060.0000.0000.0000.0000.0000.000
179A94GLN00.145-0.07727.1440.0080.0080.0000.0000.0000.000
180A94GLN0-0.1110.09230.270-0.002-0.0020.0000.0000.0000.000
181A95CYS00.024-0.14130.3940.0130.0130.0000.0000.0000.000
182A95CYS0-0.1580.07631.3220.0050.0050.0000.0000.0000.000
183A96ILE0-0.014-0.11428.5830.0170.0170.0000.0000.0000.000
184A96ILE0-0.1200.07127.0930.0000.0000.0000.0000.0000.000
185A97VAL00.092-0.09630.0100.0100.0100.0000.0000.0000.000
186A97VAL0-0.0720.10429.052-0.002-0.0020.0000.0000.0000.000
187A98TYR00.101-0.07630.6360.0060.0060.0000.0000.0000.000
188A98TYR0-0.1570.05632.5970.0000.0000.0000.0000.0000.000
189A99ILE00.092-0.11333.684-0.009-0.0090.0000.0000.0000.000
190A99ILE0-0.0050.14137.4620.0000.0000.0000.0000.0000.000
191A100GLY00.066-0.07835.977-0.001-0.0010.0000.0000.0000.000
192A101GLU00.054-0.04631.8560.0060.0060.0000.0000.0000.000
193A101GLU-1-0.833-0.71630.869-0.185-0.1850.0000.0000.0000.000
194A102LEU00.022-0.14632.181-0.006-0.0060.0000.0000.0000.000
195A102LEU0-0.0410.12630.390-0.001-0.0010.0000.0000.0000.000
196A103GLU00.101-0.11433.121-0.003-0.0030.0000.0000.0000.000
197A103GLU-1-0.991-0.83437.554-0.119-0.1190.0000.0000.0000.000
198A104ARG00.010-0.07835.2990.0070.0070.0000.0000.0000.000
199A104ARG10.8591.03631.3570.1510.1510.0000.0000.0000.000
200A105MET00.062-0.14331.9880.0040.0040.0000.0000.0000.000
201A105MET0-0.0840.12528.999-0.006-0.0060.0000.0000.0000.000
202A106THR00.020-0.10832.4310.0070.0070.0000.0000.0000.000
203A106THR0-0.0680.05332.5610.0040.0040.0000.0000.0000.000
204A107LEU00.179-0.05631.9740.0100.0100.0000.0000.0000.000
205A107LEU0-0.1060.09230.074-0.003-0.0030.0000.0000.0000.000
206A108PHE00.108-0.08633.3310.0050.0050.0000.0000.0000.000
207A108PHE0-0.0540.11034.212-0.001-0.0010.0000.0000.0000.000
208A109LYS00.090-0.04335.2820.0050.0050.0000.0000.0000.000
209A109LYS10.8061.04235.7100.1250.1250.0000.0000.0000.000
210A110GLU00.055-0.07636.7660.0090.0090.0000.0000.0000.000
211A110GLU-1-1.012-0.89334.418-0.130-0.1300.0000.0000.0000.000
212A111LEU00.073-0.06637.0720.0070.0070.0000.0000.0000.000
213A111LEU0-0.1320.07134.4720.0000.0000.0000.0000.0000.000
214A112SER00.051-0.08338.7100.0010.0010.0000.0000.0000.000
215A112SER0-0.0790.01938.9340.0010.0010.0000.0000.0000.000
216A113ALA00.120-0.08140.5170.0040.0040.0000.0000.0000.000
217A113ALA0-0.0710.10242.1770.0010.0010.0000.0000.0000.000
218A114GLY0-0.068-0.13043.1140.0010.0010.0000.0000.0000.000
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