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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: 2K1JR

Calculation Name: 3BT3-A-Xray308

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptH
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water No
Procedure Auto-FMO protocol ver. 1.20200116
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 133
LigandCharge
Software ABINIT-MP - Open Ver.1 Rev. 15 / 20190524
Total energy (hartree)
FMO2-HF: Electronic energy -1130518.646961
FMO2-HF: Nuclear repulsion 1077515.329807
FMO2-HF: Total energy -53003.317154
FMO2-MP2: Total energy -53156.609963


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:133:ACE )


Summations of interaction energy for fragment #1(A:133:ACE )
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.
1.5452.21-0.005-0.372-0.2870.001
Interaction energy analysis for fragmet #1(A:133:ACE )
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.012
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].
3A135ARG 10.9350.9373.8401.6182.283-0.005-0.372-0.2870.001
4A136GLY 00.0010.0127.1260.0550.0550.0000.0000.0000.000
5A137TYR 00.0320.0146.2290.0940.0940.0000.0000.0000.000
6A138VAL 0-0.018-0.0087.052-0.233-0.2330.0000.0000.0000.000
7A139VAL 00.0340.0127.8780.0040.0040.0000.0000.0000.000
8A140ARG 10.9060.95310.0350.2290.2290.0000.0000.0000.000
9A141GLU -1-0.859-0.93313.300-0.060-0.0600.0000.0000.0000.000
10A142ASN 0-0.058-0.04612.558-0.072-0.0720.0000.0000.0000.000
11A143GLY 00.0410.05014.8520.0230.0230.0000.0000.0000.000
12A144PRO 00.0010.00418.275-0.021-0.0210.0000.0000.0000.000
13A145VAL 00.0120.00619.4210.0010.0010.0000.0000.0000.000
14A146TYR 0-0.015-0.02721.7580.0100.0100.0000.0000.0000.000
15A147PHE 0-0.040-0.01723.417-0.004-0.0040.0000.0000.0000.000
16A148THR 00.020-0.00428.0920.0060.0060.0000.0000.0000.000
17A149LYS 10.9190.95631.7850.0440.0440.0000.0000.0000.000
18A150ASP -1-0.866-0.93835.088-0.034-0.0340.0000.0000.0000.000
19A151MET 0-0.0010.03531.5810.0010.0010.0000.0000.0000.000
20A152ASP -1-0.760-0.87234.379-0.034-0.0340.0000.0000.0000.000
21A153LYS 10.9170.97237.2360.0300.0300.0000.0000.0000.000
22A154THR 0-0.036-0.04631.2750.0020.0020.0000.0000.0000.000
23A155VAL 00.022-0.00332.3560.0020.0020.0000.0000.0000.000
24A156LYS 10.9840.99934.2760.0270.0270.0000.0000.0000.000
25A157TRP 00.0270.03231.6850.0020.0020.0000.0000.0000.000
26A158PHE 0-0.022-0.02928.4370.0020.0020.0000.0000.0000.000
27A159GLU -1-0.940-0.95833.542-0.020-0.0200.0000.0000.0000.000
28A160GLU -1-0.977-1.00336.021-0.012-0.0120.0000.0000.0000.000
29A161ILE 0-0.056-0.01836.2080.0020.0020.0000.0000.0000.000
30A162LEU 0-0.047-0.04030.5050.0030.0030.0000.0000.0000.000
31A163GLY 0-0.0110.01833.7290.0030.0030.0000.0000.0000.000
32A164TRP 0-0.066-0.04025.712-0.001-0.0010.0000.0000.0000.000
33A165SER 00.0240.00631.2540.0000.0000.0000.0000.0000.000
34A166GLY 0-0.001-0.01430.907-0.003-0.0030.0000.0000.0000.000
35A167ASP -1-0.961-0.96831.385-0.041-0.0410.0000.0000.0000.000
36A168ILE 0-0.066-0.03131.282-0.005-0.0050.0000.0000.0000.000
37A169VAL 00.0230.01029.2480.0010.0010.0000.0000.0000.000
38A170ALA 0-0.031-0.02031.9260.0000.0000.0000.0000.0000.000
39A171ARG 10.7700.86333.6570.0400.0400.0000.0000.0000.000
40A172ASP -1-0.752-0.86036.382-0.051-0.0510.0000.0000.0000.000
41A173ASP -1-0.964-0.99937.783-0.047-0.0470.0000.0000.0000.000
42A174GLU -1-1.007-0.99840.784-0.038-0.0380.0000.0000.0000.000
43A175GLY 0-0.039-0.00640.8620.0030.0030.0000.0000.0000.000
44A176PHE 0-0.037-0.01237.2970.0010.0010.0000.0000.0000.000
45A177GLY 0-0.016-0.00234.388-0.002-0.0020.0000.0000.0000.000
46A178ASP -1-0.886-0.96531.471-0.067-0.0670.0000.0000.0000.000
47A179TYR 0-0.046-0.06223.676-0.006-0.0060.0000.0000.0000.000
48A180GLY 00.0550.00928.2140.0060.0060.0000.0000.0000.000
49A181CYS 0-0.102-0.01825.836-0.006-0.0060.0000.0000.0000.000
50A182VAL 00.0670.03726.8800.0050.0050.0000.0000.0000.000
51A183PHE 0-0.006-0.03325.816-0.005-0.0050.0000.0000.0000.000
52A184ASP -1-0.872-0.93125.6750.0000.0000.0000.0000.0000.000
53A185TYR 0-0.042-0.00623.8390.0020.0020.0000.0000.0000.000
54A186PRO 00.0560.01329.575-0.004-0.0040.0000.0000.0000.000
55A187SER 00.0850.02230.650-0.001-0.0010.0000.0000.0000.000
56A188GLU -1-0.991-0.98431.225-0.009-0.0090.0000.0000.0000.000
57A189VAL 0-0.048-0.02526.036-0.001-0.0010.0000.0000.0000.000
58A190ALA 00.0480.01225.680-0.001-0.0010.0000.0000.0000.000
59A191VAL 0-0.0320.00426.525-0.007-0.0070.0000.0000.0000.000
60A192ALA 0-0.037-0.01727.993-0.002-0.0020.0000.0000.0000.000
61A193HIS 0-0.046-0.06622.2300.0100.0100.0000.0000.0000.000
62A194LEU 00.1720.16323.2510.0050.0050.0000.0000.0000.000
63A195THR 0-0.046-0.04818.4940.0170.0170.0000.0000.0000.000
64A196PRO 0-0.187-0.03817.418-0.012-0.0120.0000.0000.0000.000
65A197PHE 00.083-0.03319.2590.0050.0050.0000.0000.0000.000
66A198ARG 10.8520.93919.060-0.026-0.0260.0000.0000.0000.000
67A199GLY 00.0590.04520.7120.0090.0090.0000.0000.0000.000
68A200PHE 0-0.062-0.03521.864-0.005-0.0050.0000.0000.0000.000
69A201HIS 00.0090.01519.1800.0070.0070.0000.0000.0000.000
70A202LEU 0-0.041-0.02623.9730.0010.0010.0000.0000.0000.000
71A203PHE 00.0280.00522.454-0.006-0.0060.0000.0000.0000.000
72A204LYS 10.9100.96427.8820.0640.0640.0000.0000.0000.000
73A205GLY 0-0.050-0.03530.037-0.006-0.0060.0000.0000.0000.000
74A206GLU -1-0.979-1.00431.043-0.042-0.0420.0000.0000.0000.000
75A207PRO 00.0330.03329.760-0.004-0.0040.0000.0000.0000.000
76A208ILE 0-0.013-0.00624.172-0.001-0.0010.0000.0000.0000.000
77A209LYS 10.9500.97628.3040.0460.0460.0000.0000.0000.000
78A210GLY 00.0240.00727.992-0.001-0.0010.0000.0000.0000.000
79A211VAL 0-0.041-0.02723.4320.0010.0010.0000.0000.0000.000
80A212ALA 00.0070.00823.856-0.006-0.0060.0000.0000.0000.000
81A213GLY 00.0270.01022.400-0.007-0.0070.0000.0000.0000.000
82A214PHE 0-0.061-0.02619.2080.0050.0050.0000.0000.0000.000
83A215MET 00.0000.01020.7650.0040.0040.0000.0000.0000.000
84A216MET 0-0.0080.00320.3180.0030.0030.0000.0000.0000.000
85A217ILE 0-0.020-0.01923.447-0.004-0.0040.0000.0000.0000.000
86A218GLU -1-0.925-0.96126.6710.0580.0580.0000.0000.0000.000
87A219GLY 0-0.0230.00129.406-0.005-0.0050.0000.0000.0000.000
88A220ILE 0-0.008-0.02030.463-0.005-0.0050.0000.0000.0000.000
89A221ASP -1-0.845-0.91832.8130.0240.0240.0000.0000.0000.000
90A222ALA 0-0.027-0.01335.497-0.003-0.0030.0000.0000.0000.000
91A223LEU 00.0300.02330.944-0.003-0.0030.0000.0000.0000.000
92A224HIS 00.012-0.00134.884-0.004-0.0040.0000.0000.0000.000
93A225LYS 10.9220.96536.938-0.012-0.0120.0000.0000.0000.000
94A226TYR 0-0.0110.01036.510-0.002-0.0020.0000.0000.0000.000
95A227VAL 00.0230.01035.136-0.002-0.0020.0000.0000.0000.000
96A228LYS 10.8780.94638.326-0.006-0.0060.0000.0000.0000.000
97A229GLU -1-0.915-0.96941.5230.0050.0050.0000.0000.0000.000
98A230ASN 0-0.111-0.04039.495-0.001-0.0010.0000.0000.0000.000
99A231GLY 0-0.0100.00242.473-0.002-0.0020.0000.0000.0000.000
100A232TRP 0-0.054-0.01236.505-0.002-0.0020.0000.0000.0000.000
101A233ASP -1-0.819-0.94640.7430.0010.0010.0000.0000.0000.000
102A234GLN 0-0.119-0.04237.8870.0010.0010.0000.0000.0000.000
103A235ILE 0-0.004-0.01334.486-0.001-0.0010.0000.0000.0000.000
104A236SER 0-0.027-0.00334.4640.0010.0010.0000.0000.0000.000
105A237ASP -1-0.892-0.95636.5440.0120.0120.0000.0000.0000.000
106A238ILE 0-0.026-0.01333.8060.0010.0010.0000.0000.0000.000
107A239TYR 0-0.039-0.02131.1110.0020.0020.0000.0000.0000.000
108A240THR 0-0.013-0.02332.0060.0010.0010.0000.0000.0000.000
109A241GLN 0-0.005-0.00427.7480.0010.0010.0000.0000.0000.000
110A242PRO 0-0.022-0.02128.5830.0050.0050.0000.0000.0000.000
111A243TRP 0-0.071-0.03123.8260.0060.0060.0000.0000.0000.000
112A244GLY 00.0270.02625.3950.0080.0080.0000.0000.0000.000
113A245ALA 00.004-0.00526.1920.0040.0040.0000.0000.0000.000
114A246ARG 10.8420.92428.293-0.037-0.0370.0000.0000.0000.000
115A247GLU -1-0.738-0.86627.4360.0280.0280.0000.0000.0000.000
116A248CYS 0-0.0310.01330.214-0.002-0.0020.0000.0000.0000.000
117A249SER 0-0.019-0.01329.999-0.001-0.0010.0000.0000.0000.000
118A250ILE 00.0240.01230.9050.0000.0000.0000.0000.0000.000
119A251THR 0-0.0040.01031.553-0.002-0.0020.0000.0000.0000.000
120A252THR 00.0300.00030.5280.0010.0010.0000.0000.0000.000
121A253THR 0-0.016-0.00333.6530.0000.0000.0000.0000.0000.000
122A254ASP -1-0.838-0.88732.406-0.036-0.0360.0000.0000.0000.000
123A255GLY 0-0.013-0.00134.098-0.002-0.0020.0000.0000.0000.000
124A256CYS 0-0.054-0.00728.3680.0010.0010.0000.0000.0000.000
125A257ILE 00.0030.01128.5450.0040.0040.0000.0000.0000.000
126A258LEU 00.0000.00126.263-0.003-0.0030.0000.0000.0000.000
127A259ARG 10.8010.86924.258-0.017-0.0170.0000.0000.0000.000
128A260PHE 00.0450.02425.6680.0000.0000.0000.0000.0000.000
129A261PHE 0-0.008-0.02020.9980.0030.0030.0000.0000.0000.000
130A262GLU -1-0.757-0.87726.3650.0420.0420.0000.0000.0000.000
131A263SER 0-0.031-0.01725.0900.0010.0010.0000.0000.0000.000
132A264ILE 0-0.036-0.01727.173-0.003-0.0030.0000.0000.0000.000
133A265NME 0-0.0080.00228.2800.0000.0000.0000.0000.0000.000