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About

FMODB

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

Last updated: 2024-05-02

All entries: 37386

Number of unique PDB entries: 7781

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FMODB ID: 82Q2Y

Calculation Name: 3BT3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BT3

Chain ID: A

ChEMBL ID:

UniProt ID: A9KJQ6

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:


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 131
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -1126321.131981
FMO2-HF: Nuclear repulsion 1073489.278076
FMO2-HF: Total energy -52831.853905
FMO2-MP2: Total energy -52984.615431


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:134:GLU)


Summations of interaction energy for fragment #1(A:134:GLU)
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.
76.90283.2416.77-4.221-8.887-0.021
Interaction energy analysis for fragmet #1(A:134:GLU)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : -1 / q_Mulliken : -0.912 / q_NPA : -0.945
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].
3A136GLY0-0.0030.0113.771-4.560-2.302-0.020-1.074-1.1620.003
4A137TYR0-0.005-0.0012.679-7.646-5.9376.172-1.989-5.893-0.018
5A138VAL00.0090.0042.7857.7179.7590.616-1.047-1.611-0.006
6A139VAL00.0200.0113.906-6.915-6.5850.002-0.111-0.2210.000
7A140ARG10.9130.9556.076-29.175-29.1750.0000.0000.0000.000
8A141GLU-1-0.803-0.9029.42518.76418.7640.0000.0000.0000.000
9A142ASN0-0.075-0.0589.9040.7260.7260.0000.0000.0000.000
10A143GLY00.0430.04912.037-0.237-0.2370.0000.0000.0000.000
11A144PRO0-0.0010.00015.7380.3460.3460.0000.0000.0000.000
12A145VAL00.0060.00316.786-0.562-0.5620.0000.0000.0000.000
13A146TYR0-0.024-0.02919.417-0.221-0.2210.0000.0000.0000.000
14A147PHE0-0.037-0.01420.936-0.024-0.0240.0000.0000.0000.000
15A148THR00.012-0.01825.683-0.366-0.3660.0000.0000.0000.000
16A149LYS10.8600.91529.249-9.285-9.2850.0000.0000.0000.000
17A150ASP-1-0.864-0.93732.3708.5698.5690.0000.0000.0000.000
18A151MET0-0.0050.02527.8340.0950.0950.0000.0000.0000.000
19A152ASP-1-0.708-0.83631.3279.0439.0430.0000.0000.0000.000
20A153LYS10.8590.94234.152-9.144-9.1440.0000.0000.0000.000
21A154THR0-0.048-0.04128.906-0.070-0.0700.0000.0000.0000.000
22A155VAL00.001-0.01229.3390.1850.1850.0000.0000.0000.000
23A156LYS10.9230.96731.615-8.666-8.6660.0000.0000.0000.000
24A157TRP00.0300.02630.0540.0410.0410.0000.0000.0000.000
25A158PHE0-0.016-0.02426.4560.0400.0400.0000.0000.0000.000
26A159GLU-1-0.914-0.95131.3999.6079.6070.0000.0000.0000.000
27A160GLU-1-0.982-1.00533.5788.1068.1060.0000.0000.0000.000
28A161ILE0-0.062-0.02434.618-0.150-0.1500.0000.0000.0000.000
29A162LEU0-0.049-0.03828.9190.0100.0100.0000.0000.0000.000
30A163GLY0-0.0220.00631.7540.1420.1420.0000.0000.0000.000
31A164TRP0-0.075-0.03823.4220.4480.4480.0000.0000.0000.000
32A165SER00.0320.01428.496-0.553-0.5530.0000.0000.0000.000
33A166GLY0-0.006-0.01728.0150.5120.5120.0000.0000.0000.000
34A167ASP-1-0.934-0.95827.82010.27910.2790.0000.0000.0000.000
35A168ILE0-0.080-0.03327.6490.4330.4330.0000.0000.0000.000
36A169VAL00.0270.01024.895-0.212-0.2120.0000.0000.0000.000
37A170ALA0-0.026-0.01427.525-0.187-0.1870.0000.0000.0000.000
38A171ARG10.7760.86429.296-8.951-8.9510.0000.0000.0000.000
39A172ASP-1-0.723-0.83532.1979.1039.1030.0000.0000.0000.000
40A173ASP-1-0.983-1.00433.6138.2958.2950.0000.0000.0000.000
41A174GLU-1-0.994-0.99236.7657.7357.7350.0000.0000.0000.000
42A175GLY0-0.036-0.00436.853-0.158-0.1580.0000.0000.0000.000
43A176PHE0-0.024-0.01233.8600.0940.0940.0000.0000.0000.000
44A177GLY0-0.008-0.00330.7460.1080.1080.0000.0000.0000.000
45A178ASP-1-0.879-0.95927.34410.37210.3720.0000.0000.0000.000
46A179TYR0-0.044-0.05820.0880.3740.3740.0000.0000.0000.000
47A180GLY00.0420.01424.528-0.523-0.5230.0000.0000.0000.000
48A181CYS0-0.083-0.00922.4910.6590.6590.0000.0000.0000.000
49A182VAL00.0570.02924.072-0.526-0.5260.0000.0000.0000.000
50A183PHE00.000-0.02522.8100.8540.8540.0000.0000.0000.000
51A184ASP-1-0.818-0.89323.10513.17813.1780.0000.0000.0000.000
52A185TYR0-0.0150.00220.811-0.022-0.0220.0000.0000.0000.000
53A186PRO00.0590.01626.672-0.047-0.0470.0000.0000.0000.000
54A187SER00.0650.01427.3710.3590.3590.0000.0000.0000.000
55A188GLU-1-0.988-0.98827.68110.38710.3870.0000.0000.0000.000
56A189VAL0-0.064-0.02923.2270.2260.2260.0000.0000.0000.000
57A190ALA00.0730.02422.0860.0720.0720.0000.0000.0000.000
58A191VAL0-0.046-0.00522.7620.2600.2600.0000.0000.0000.000
59A192ALA0-0.081-0.05424.278-0.096-0.0960.0000.0000.0000.000
60A193HIS-1-1.028-0.99618.06816.16216.1620.0000.0000.0000.000
61A194LEU0-0.008-0.04118.9560.0200.0200.0000.0000.0000.000
62A195THR00.0970.04714.685-0.255-0.2550.0000.0000.0000.000
63A196PRO0-0.162-0.11114.0691.4501.4500.0000.0000.0000.000
64A197PHE00.0960.11915.954-0.831-0.8310.0000.0000.0000.000
65A198ARG10.8010.89715.940-13.872-13.8720.0000.0000.0000.000
66A199GLY00.0570.04518.005-0.477-0.4770.0000.0000.0000.000
67A200PHE0-0.070-0.03819.4660.8260.8260.0000.0000.0000.000
68A201HIS00.0220.02416.165-1.237-1.2370.0000.0000.0000.000
69A202LEU0-0.041-0.02920.882-0.084-0.0840.0000.0000.0000.000
70A203PHE00.0320.00218.8260.0540.0540.0000.0000.0000.000
71A204LYS10.8590.91424.583-10.155-10.1550.0000.0000.0000.000
72A205GLY0-0.042-0.02926.8970.2640.2640.0000.0000.0000.000
73A206GLU-1-0.924-0.96028.3639.3789.3780.0000.0000.0000.000
74A207PRO00.0370.03327.7820.4140.4140.0000.0000.0000.000
75A208ILE0-0.013-0.00522.846-0.070-0.0700.0000.0000.0000.000
76A209LYS10.9620.98627.063-10.246-10.2460.0000.0000.0000.000
77A210GLY00.0330.01427.5330.2090.2090.0000.0000.0000.000
78A211VAL0-0.045-0.03223.134-0.113-0.1130.0000.0000.0000.000
79A212ALA00.0060.00722.9600.3970.3970.0000.0000.0000.000
80A213GLY00.0400.01921.4860.5870.5870.0000.0000.0000.000
81A214PHE0-0.064-0.03119.110-0.635-0.6350.0000.0000.0000.000
82A215MET0-0.0010.01220.1660.8220.8220.0000.0000.0000.000
83A216MET0-0.0020.00820.262-0.546-0.5460.0000.0000.0000.000
84A217ILE0-0.036-0.02722.8840.1690.1690.0000.0000.0000.000
85A218GLU-1-0.940-0.96925.73811.47811.4780.0000.0000.0000.000
86A219GLY0-0.0010.00728.437-0.177-0.1770.0000.0000.0000.000
87A220ILE0-0.012-0.02729.694-0.143-0.1430.0000.0000.0000.000
88A221ASP-1-0.811-0.88532.1778.8568.8560.0000.0000.0000.000
89A222ALA0-0.029-0.01334.292-0.223-0.2230.0000.0000.0000.000
90A223LEU00.0400.02829.748-0.154-0.1540.0000.0000.0000.000
91A224HIS00.0440.02133.725-0.360-0.3600.0000.0000.0000.000
92A225LYS10.8480.90836.104-7.844-7.8440.0000.0000.0000.000
93A226TYR00.0090.02035.226-0.266-0.2660.0000.0000.0000.000
94A227VAL00.0250.01533.926-0.123-0.1230.0000.0000.0000.000
95A228LYS10.8550.93137.013-8.226-8.2260.0000.0000.0000.000
96A229GLU-1-0.874-0.92840.4267.3657.3650.0000.0000.0000.000
97A230ASN0-0.128-0.05938.383-0.298-0.2980.0000.0000.0000.000
98A231GLY0-0.0100.00340.820-0.006-0.0060.0000.0000.0000.000
99A232TRP0-0.049-0.01335.465-0.151-0.1510.0000.0000.0000.000
100A233ASP-1-0.813-0.94639.7417.5577.5570.0000.0000.0000.000
101A234GLN0-0.127-0.04237.1130.0750.0750.0000.0000.0000.000
102A235ILE0-0.014-0.00733.9280.3410.3410.0000.0000.0000.000
103A236SER0-0.026-0.00234.162-0.127-0.1270.0000.0000.0000.000
104A237ASP-1-0.895-0.95636.1378.1478.1470.0000.0000.0000.000
105A238ILE0-0.027-0.01733.4690.2630.2630.0000.0000.0000.000
106A239TYR0-0.052-0.02030.483-0.272-0.2720.0000.0000.0000.000
107A240THR0-0.003-0.01832.5400.3210.3210.0000.0000.0000.000
108A241GLN0-0.025-0.02328.092-0.305-0.3050.0000.0000.0000.000
109A242PRO0-0.018-0.02529.5780.0040.0040.0000.0000.0000.000
110A243TRP0-0.076-0.03823.9260.0500.0500.0000.0000.0000.000
111A244GLY00.0240.02726.1450.3950.3950.0000.0000.0000.000
112A245ALA00.0020.00026.4530.1920.1920.0000.0000.0000.000
113A246ARG10.7600.85828.604-9.748-9.7480.0000.0000.0000.000
114A247GLU-1-0.738-0.84327.39512.19812.1980.0000.0000.0000.000
115A248CYS0-0.0180.01129.937-0.464-0.4640.0000.0000.0000.000
116A249SER0-0.031-0.01429.7770.3930.3930.0000.0000.0000.000
117A250ILE00.0400.01530.232-0.396-0.3960.0000.0000.0000.000
118A251THR00.0070.01030.7590.4380.4380.0000.0000.0000.000
119A252THR00.0310.00429.149-0.315-0.3150.0000.0000.0000.000
120A253THR0-0.0060.01132.520-0.246-0.2460.0000.0000.0000.000
121A254ASP-1-0.799-0.87230.7439.8549.8540.0000.0000.0000.000
122A255GLY0-0.019-0.00332.675-0.006-0.0060.0000.0000.0000.000
123A256CYS0-0.095-0.03027.3830.0900.0900.0000.0000.0000.000
124A257ILE00.0040.00228.140-0.228-0.2280.0000.0000.0000.000
125A258LEU00.0080.01325.1940.6490.6490.0000.0000.0000.000
126A259ARG10.8020.85923.706-13.146-13.1460.0000.0000.0000.000
127A260PHE00.0460.02025.0760.5690.5690.0000.0000.0000.000
128A261PHE00.002-0.02020.725-0.401-0.4010.0000.0000.0000.000
129A262GLU-1-0.724-0.83926.02710.68510.6850.0000.0000.0000.000
130A263SER0-0.013-0.00525.307-0.140-0.1400.0000.0000.0000.000
131A264ILE0-0.028-0.01127.348-0.327-0.3270.0000.0000.0000.000