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: 4975N

Calculation Name: 2CWQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CWQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SMF5

Base Structure: X-ray

Registration Date: 2023-09-20

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 126
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -911731.178531
FMO2-HF: Nuclear repulsion 864394.643854
FMO2-HF: Total energy -47336.534677
FMO2-MP2: Total energy -47473.816499


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:-9:SER)


Summations of interaction energy for fragment #1(A:-9: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.
-4.681-0.1430.446-1.937-3.045-0.005
Interaction energy analysis for fragmet #1(A:-9:SER)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / 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].
3A-7LEU0-0.037-0.0103.803-1.0980.287-0.012-0.647-0.7250.003
4A-6VAL00.0210.0096.7230.0050.0050.0000.0000.0000.000
5A-5PRO00.0250.0096.0340.5250.5250.0000.0000.0000.000
6A-4ARG10.8570.8904.4370.6590.732-0.001-0.003-0.0690.000
7A-3GLY00.025-0.0017.817-0.100-0.1000.0000.0000.0000.000
8A-2SER0-0.030-0.0129.714-0.113-0.1130.0000.0000.0000.000
9A-1HIS00.0380.02012.015-0.021-0.0210.0000.0000.0000.000
10A1MET0-0.060-0.03114.440-0.045-0.0450.0000.0000.0000.000
11A2ASP-1-0.804-0.89314.7680.2870.2870.0000.0000.0000.000
12A3ARG10.9080.94317.404-0.141-0.1410.0000.0000.0000.000
13A4THR0-0.007-0.01819.427-0.009-0.0090.0000.0000.0000.000
14A5HIS00.0620.02318.1340.0290.0290.0000.0000.0000.000
15A6GLU-1-0.875-0.91816.9400.1470.1470.0000.0000.0000.000
16A7ARG10.8500.93110.311-0.458-0.4580.0000.0000.0000.000
17A8VAL0-0.007-0.00612.2590.0590.0590.0000.0000.0000.000
18A9LEU00.0110.00312.8470.0010.0010.0000.0000.0000.000
19A10GLN00.0520.01113.379-0.028-0.0280.0000.0000.0000.000
20A11ALA00.0410.0408.474-0.025-0.0250.0000.0000.0000.000
21A12MET00.0070.0159.585-0.107-0.1070.0000.0000.0000.000
22A13ALA00.001-0.00211.684-0.067-0.0670.0000.0000.0000.000
23A14GLU-1-0.952-0.9608.5700.1510.1510.0000.0000.0000.000
24A15ASN0-0.065-0.0605.914-0.521-0.5210.0000.0000.0000.000
25A16LEU0-0.041-0.0179.102-0.081-0.0810.0000.0000.0000.000
26A17GLY00.0040.01412.380-0.006-0.0060.0000.0000.0000.000
27A18GLU-1-0.892-0.95814.773-0.016-0.0160.0000.0000.0000.000
28A19GLY0-0.067-0.02816.2630.0140.0140.0000.0000.0000.000
29A20LEU0-0.017-0.00214.8580.0160.0160.0000.0000.0000.000
30A21PRO0-0.002-0.00316.4910.0000.0000.0000.0000.0000.000
31A22ARG11.0281.00019.606-0.030-0.0300.0000.0000.0000.000
32A23ALA00.009-0.00821.9530.0020.0020.0000.0000.0000.000
33A24ILE00.0270.02316.3310.0060.0060.0000.0000.0000.000
34A25PRO00.0450.01319.4690.0080.0080.0000.0000.0000.000
35A26LEU00.0040.00921.4790.0000.0000.0000.0000.0000.000
36A27LEU0-0.0040.00820.5560.0000.0000.0000.0000.0000.000
37A28ALA0-0.008-0.00920.1450.0030.0030.0000.0000.0000.000
38A29GLU-1-0.914-0.96022.0270.0540.0540.0000.0000.0000.000
39A30LYS10.8760.93425.652-0.055-0.0550.0000.0000.0000.000
40A31ALA0-0.033-0.00725.320-0.003-0.0030.0000.0000.0000.000
41A32PRO00.0710.03722.1200.0110.0110.0000.0000.0000.000
42A33GLY00.0180.00821.0120.0170.0170.0000.0000.0000.000
43A34LEU00.0180.00421.1820.0130.0130.0000.0000.0000.000
44A35LEU0-0.0140.00416.6580.0120.0120.0000.0000.0000.000
45A36LEU00.0160.00216.2970.0320.0320.0000.0000.0000.000
46A37GLU-1-0.767-0.83116.5150.2150.2150.0000.0000.0000.000
47A38HIS0-0.0060.01014.2850.0100.0100.0000.0000.0000.000
48A39GLY00.0220.00613.1220.0230.0230.0000.0000.0000.000
49A40ARG10.8020.85112.423-0.142-0.1420.0000.0000.0000.000
50A41SER0-0.045-0.03813.8540.0210.0210.0000.0000.0000.000
51A42TRP00.0380.0098.811-0.029-0.0290.0000.0000.0000.000
52A43THR0-0.038-0.0408.1940.0460.0460.0000.0000.0000.000
53A44TYR0-0.063-0.01810.5000.0160.0160.0000.0000.0000.000
54A45ALA00.0070.00313.462-0.006-0.0060.0000.0000.0000.000
55A46MET0-0.071-0.0198.4060.0070.0070.0000.0000.0000.000
56A47PRO00.0570.0358.1000.1550.1550.0000.0000.0000.000
57A48GLU-1-0.814-0.8853.061-4.626-2.8260.202-0.813-1.188-0.007
58A49LYS10.9240.9654.3080.9831.085-0.001-0.019-0.0820.000
59A50GLY00.0330.0166.853-0.148-0.1480.0000.0000.0000.000
60A51ALA00.0130.0109.298-0.003-0.0030.0000.0000.0000.000
61A52LEU00.0200.01810.086-0.059-0.0590.0000.0000.0000.000
62A53ASP-1-0.773-0.8706.7060.9560.9560.0000.0000.0000.000
63A54GLU-1-0.778-0.8992.610-0.0050.7980.260-0.294-0.769-0.001
64A55LYS10.9711.0115.733-0.560-0.5600.0000.0000.0000.000
65A56THR0-0.005-0.0348.533-0.146-0.1460.0000.0000.0000.000
66A57ARG10.7710.8845.977-1.683-1.6830.0000.0000.0000.000
67A58THR00.003-0.0117.887-0.142-0.1420.0000.0000.0000.000
68A59LEU0-0.030-0.02110.525-0.043-0.0430.0000.0000.0000.000
69A60ILE00.0190.02413.309-0.026-0.0260.0000.0000.0000.000
70A61LEU0-0.005-0.00911.197-0.030-0.0300.0000.0000.0000.000
71A62LEU0-0.029-0.01514.569-0.021-0.0210.0000.0000.0000.000
72A63GLY00.0240.00516.290-0.012-0.0120.0000.0000.0000.000
73A64ILE00.0100.00217.528-0.010-0.0100.0000.0000.0000.000
74A65ALA0-0.0180.01118.456-0.008-0.0080.0000.0000.0000.000
75A66LEU0-0.012-0.01820.050-0.008-0.0080.0000.0000.0000.000
76A67ALA0-0.029-0.00922.459-0.005-0.0050.0000.0000.0000.000
77A68THR0-0.071-0.05322.754-0.002-0.0020.0000.0000.0000.000
78A69GLY00.0290.03324.875-0.002-0.0020.0000.0000.0000.000
79A70SER0-0.0030.00321.768-0.004-0.0040.0000.0000.0000.000
80A71GLU-1-0.873-0.94921.9940.0250.0250.0000.0000.0000.000
81A72ALA0-0.032-0.02520.917-0.006-0.0060.0000.0000.0000.000
82A73CYS00.009-0.00217.8840.0000.0000.0000.0000.0000.000
83A74VAL00.0520.03317.232-0.008-0.0080.0000.0000.0000.000
84A75LYS10.8810.94517.859-0.005-0.0050.0000.0000.0000.000
85A76ALA00.0470.03014.944-0.021-0.0210.0000.0000.0000.000
86A77MET0-0.003-0.00612.084-0.033-0.0330.0000.0000.0000.000
87A78ALA00.0090.01713.207-0.032-0.0320.0000.0000.0000.000
88A79HIS0-0.065-0.04914.343-0.028-0.0280.0000.0000.0000.000
89A80ARG10.8650.9404.1591.4681.756-0.001-0.151-0.1360.000
90A81ALA00.015-0.0069.546-0.124-0.1240.0000.0000.0000.000
91A82LYS10.9330.96911.0420.0880.0880.0000.0000.0000.000
92A83ARG10.8870.9389.3210.1800.1800.0000.0000.0000.000
93A84LEU0-0.031-0.0024.447-0.225-0.138-0.001-0.010-0.0760.000
94A85GLY0-0.0070.0137.9800.0320.0320.0000.0000.0000.000
95A86LEU0-0.054-0.0278.6010.0620.0620.0000.0000.0000.000
96A87SER00.0120.00311.9470.0070.0070.0000.0000.0000.000
97A88LYS10.9380.94815.5830.0510.0510.0000.0000.0000.000
98A89GLU-1-0.822-0.91018.659-0.018-0.0180.0000.0000.0000.000
99A90ALA00.0050.01715.2710.0140.0140.0000.0000.0000.000
100A91LEU00.0110.00713.9930.0190.0190.0000.0000.0000.000
101A92LEU00.017-0.00217.4570.0090.0090.0000.0000.0000.000
102A93GLU-1-0.873-0.93419.6750.0360.0360.0000.0000.0000.000
103A94THR00.009-0.00516.6390.0140.0140.0000.0000.0000.000
104A95LEU0-0.0100.00119.3830.0060.0060.0000.0000.0000.000
105A96LYS10.8400.91522.025-0.015-0.0150.0000.0000.0000.000
106A97ILE00.0080.00720.5470.0010.0010.0000.0000.0000.000
107A98ALA00.0150.01421.6740.0030.0030.0000.0000.0000.000
108A99ARG10.9530.97523.582-0.023-0.0230.0000.0000.0000.000
109A100GLN0-0.035-0.02526.670-0.004-0.0040.0000.0000.0000.000
110A101ALA0-0.0140.00225.0540.0000.0000.0000.0000.0000.000
111A102GLN00.0420.01626.9030.0030.0030.0000.0000.0000.000
112A103ALA0-0.015-0.00329.233-0.002-0.0020.0000.0000.0000.000
113A104ASN0-0.003-0.01728.605-0.005-0.0050.0000.0000.0000.000
114A105ALA00.0150.01130.167-0.001-0.0010.0000.0000.0000.000
115A106VAL0-0.0030.00532.105-0.001-0.0010.0000.0000.0000.000
116A107LEU00.001-0.00235.161-0.001-0.0010.0000.0000.0000.000
117A108GLY0-0.029-0.00834.725-0.001-0.0010.0000.0000.0000.000
118A109HIS0-0.036-0.02133.047-0.001-0.0010.0000.0000.0000.000
119A110ALA00.0000.00237.624-0.002-0.0020.0000.0000.0000.000
120A111ALA00.0180.02040.413-0.002-0.0020.0000.0000.0000.000
121A112PRO00.0340.00641.898-0.002-0.0020.0000.0000.0000.000
122A113LEU0-0.0220.00444.065-0.001-0.0010.0000.0000.0000.000
123A114LEU0-0.022-0.03641.808-0.001-0.0010.0000.0000.0000.000
124A115GLU-1-0.944-0.97246.0080.0260.0260.0000.0000.0000.000
125A116VAL0-0.079-0.02448.172-0.001-0.0010.0000.0000.0000.000
126A117LEU0-0.073-0.01747.374-0.001-0.0010.0000.0000.0000.000