FMODB

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

Last updated: 2024-07-23

All entries: 37450

Number of unique PDB entries: 7783

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FMODB ID: 436NN

Calculation Name: 1TXJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TXJ

Chain ID: A

ChEMBL ID:

UniProt ID: P84152

Base Structure: X-ray

Registration Date: 2023-03-13

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 OptAll
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 157
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -1647274.808572
FMO2-HF: Nuclear repulsion 1582497.514933
FMO2-HF: Total energy -64777.293639
FMO2-MP2: Total energy -64965.386485


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.
-11.817-10.10116.233-7.188-10.76-0.019
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 : -0.046 / 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].
3A3VAL00.003-0.0063.061-3.1330.7610.381-1.863-2.413-0.013
4A4TYR0-0.043-0.0485.0150.2170.298-0.001-0.005-0.0740.000
5A5LYS10.8610.9308.7260.8370.8370.0000.0000.0000.000
6A6ASP-1-0.710-0.85711.6200.0240.0240.0000.0000.0000.000
7A7VAL0-0.069-0.04015.349-0.040-0.0400.0000.0000.0000.000
8A8PHE0-0.077-0.04317.5780.0100.0100.0000.0000.0000.000
9A9THR0-0.003-0.03117.196-0.006-0.0060.0000.0000.0000.000
10A10ASN0-0.0470.00114.428-0.015-0.0150.0000.0000.0000.000
11A11ASP-1-0.755-0.82313.102-0.372-0.3720.0000.0000.0000.000
12A12GLU-1-0.874-0.9577.493-1.651-1.6510.0000.0000.0000.000
13A13VAL00.0070.00110.0380.0370.0370.0000.0000.0000.000
14A14CYS0-0.0210.0168.5290.2450.2450.0000.0000.0000.000
15A15SER00.048-0.0023.057-1.851-1.0040.307-0.412-0.7410.001
16A16ASP-1-0.802-0.8883.3362.2243.1390.657-0.397-1.175-0.002
17A17SER0-0.087-0.0652.284-4.279-9.66814.502-4.539-4.573-0.005
18A18TYR0-0.032-0.0053.710-1.176-1.3720.0820.408-0.2950.001
19A19ASN0-0.024-0.0137.3450.1730.1730.0000.0000.0000.000
20A20GLN00.0570.0369.075-0.241-0.2410.0000.0000.0000.000
21A21GLU-1-0.877-0.93111.6770.2390.2390.0000.0000.0000.000
22A22ASP-1-0.816-0.90615.2850.3260.3260.0000.0000.0000.000
23A23PRO0-0.0220.01218.565-0.021-0.0210.0000.0000.0000.000
24A24PHE00.025-0.02320.000-0.013-0.0130.0000.0000.0000.000
25A25GLY0-0.049-0.01721.449-0.014-0.0140.0000.0000.0000.000
26A26ILE0-0.049-0.01922.648-0.002-0.0020.0000.0000.0000.000
27A27ALA00.0730.02821.8420.0090.0090.0000.0000.0000.000
28A28ASP-1-0.887-0.94722.7670.1770.1770.0000.0000.0000.000
29A29PHE0-0.031-0.02122.745-0.009-0.0090.0000.0000.0000.000
30A30ARG10.8490.91213.548-0.502-0.5020.0000.0000.0000.000
31A31GLU-1-0.909-0.93818.6560.2960.2960.0000.0000.0000.000
32A32ILE0-0.035-0.00720.2610.0000.0000.0000.0000.0000.000
33A33ALA0-0.021-0.00818.030-0.026-0.0260.0000.0000.0000.000
34A34PHE00.0070.00711.4120.0410.0410.0000.0000.0000.000
35A35GLU-1-0.712-0.80215.6300.1290.1290.0000.0000.0000.000
36A36VAL00.0140.01010.1510.0880.0880.0000.0000.0000.000
37A37LYS10.8160.91113.443-0.144-0.1440.0000.0000.0000.000
38A38SER0-0.013-0.00812.9730.0200.0200.0000.0000.0000.000
39A39ASN0-0.036-0.03412.664-0.003-0.0030.0000.0000.0000.000
40A40LYS10.9190.95515.9510.0610.0610.0000.0000.0000.000
41A41ARG10.8680.9339.8310.4180.4180.0000.0000.0000.000
42A42ILE0-0.030-0.03016.6940.0260.0260.0000.0000.0000.000
43A43LYS10.8070.89518.1850.1890.1890.0000.0000.0000.000
44A44GLY00.0440.05016.451-0.028-0.0280.0000.0000.0000.000
45A45ASN0-0.089-0.04016.893-0.005-0.0050.0000.0000.0000.000
46A60GLY00.0500.02429.6280.0020.0020.0000.0000.0000.000
47A61MET0-0.064-0.05130.561-0.004-0.0040.0000.0000.0000.000
48A62GLY00.0390.03427.414-0.003-0.0030.0000.0000.0000.000
49A63ALA00.006-0.01327.2030.0130.0130.0000.0000.0000.000
50A64ASP-1-0.917-0.94526.550-0.156-0.1560.0000.0000.0000.000
51A65VAL0-0.045-0.03223.916-0.016-0.0160.0000.0000.0000.000
52A66GLU-1-0.829-0.90520.903-0.226-0.2260.0000.0000.0000.000
53A67GLN0-0.0030.00021.347-0.003-0.0030.0000.0000.0000.000
54A68VAL00.0360.02716.8590.0100.0100.0000.0000.0000.000
55A69ILE00.0160.00316.1810.0030.0030.0000.0000.0000.000
56A70ASP-1-0.786-0.89611.998-0.039-0.0390.0000.0000.0000.000
57A71ILE00.0310.00811.035-0.073-0.0730.0000.0000.0000.000
58A72VAL0-0.016-0.00512.485-0.049-0.0490.0000.0000.0000.000
59A73ASP-1-0.801-0.89813.944-0.449-0.4490.0000.0000.0000.000
60A74SER0-0.100-0.0488.126-0.058-0.0580.0000.0000.0000.000
61A75PHE0-0.030-0.0076.476-0.121-0.1210.0000.0000.0000.000
62A76GLN0-0.041-0.01511.540-0.031-0.0310.0000.0000.0000.000
63A77LEU0-0.0280.00513.5320.0380.0380.0000.0000.0000.000
64A78THR0-0.0050.00016.5780.0080.0080.0000.0000.0000.000
65A79SER0-0.004-0.00520.3780.0120.0120.0000.0000.0000.000
66A80THR0-0.030-0.02322.642-0.003-0.0030.0000.0000.0000.000
67A81SER0-0.021-0.01125.4970.0090.0090.0000.0000.0000.000
68A82LEU00.0120.01228.608-0.003-0.0030.0000.0000.0000.000
69A83SER0-0.020-0.05130.8120.0070.0070.0000.0000.0000.000
70A84LYS10.8520.92632.777-0.020-0.0200.0000.0000.0000.000
71A85LYS10.8860.94533.822-0.002-0.0020.0000.0000.0000.000
72A86GLU-1-0.796-0.85432.891-0.024-0.0240.0000.0000.0000.000
73A87TYR00.0720.02725.4200.0020.0020.0000.0000.0000.000
74A88SER0-0.041-0.04030.3860.0040.0040.0000.0000.0000.000
75A89VAL0-0.058-0.03032.8630.0040.0040.0000.0000.0000.000
76A90TYR0-0.001-0.00923.0670.0100.0100.0000.0000.0000.000
77A91ILE00.0240.01925.1380.0010.0010.0000.0000.0000.000
78A92LYS10.8470.93928.295-0.003-0.0030.0000.0000.0000.000
79A93ASN00.002-0.01529.7670.0080.0080.0000.0000.0000.000
80A94TYR00.0500.03319.4930.0140.0140.0000.0000.0000.000
81A95MET0-0.002-0.00325.6820.0100.0100.0000.0000.0000.000
82A96GLN0-0.004-0.00727.3050.0010.0010.0000.0000.0000.000
83A97LYS10.7670.87624.0800.0510.0510.0000.0000.0000.000
84A98ILE00.0060.02220.887-0.001-0.0010.0000.0000.0000.000
85A99LEU0-0.047-0.02224.4870.0080.0080.0000.0000.0000.000
86A100LYS11.0401.02427.313-0.004-0.0040.0000.0000.0000.000
87A101TYR00.0180.00518.3140.0100.0100.0000.0000.0000.000
88A102LEU0-0.042-0.02021.5710.0070.0070.0000.0000.0000.000
89A103GLU-1-0.945-0.99024.6250.0620.0620.0000.0000.0000.000
90A104GLU-1-1.003-0.99226.1430.0300.0300.0000.0000.0000.000
91A105LYS10.8720.93121.7220.0010.0010.0000.0000.0000.000
92A106LYS10.8150.92316.950-0.142-0.1420.0000.0000.0000.000
93A107PRO00.0600.02423.1250.0050.0050.0000.0000.0000.000
94A108ASP-1-0.922-0.96922.7100.2050.2050.0000.0000.0000.000
95A109ARG10.7720.83320.824-0.239-0.2390.0000.0000.0000.000
96A110VAL0-0.0020.02024.392-0.006-0.0060.0000.0000.0000.000
97A111ASP-1-0.831-0.92227.3720.0950.0950.0000.0000.0000.000
98A112VAL0-0.0040.01424.299-0.008-0.0080.0000.0000.0000.000
99A113PHE00.0480.02522.885-0.006-0.0060.0000.0000.0000.000
100A114LYS10.8740.93125.758-0.093-0.0930.0000.0000.0000.000
101A115THR0-0.065-0.03229.360-0.012-0.0120.0000.0000.0000.000
102A116LYS10.8610.90925.136-0.181-0.1810.0000.0000.0000.000
103A117ALA00.0380.02626.1050.0000.0000.0000.0000.0000.000
104A118GLN0-0.043-0.02027.072-0.012-0.0120.0000.0000.0000.000
105A119PRO0-0.046-0.02628.848-0.007-0.0070.0000.0000.0000.000
106A120LEU00.0520.04122.415-0.005-0.0050.0000.0000.0000.000
107A121ILE00.0380.00525.117-0.006-0.0060.0000.0000.0000.000
108A122LYS10.9480.98028.249-0.069-0.0690.0000.0000.0000.000
109A123HIS0-0.0110.01326.087-0.011-0.0110.0000.0000.0000.000
110A124ILE00.0160.01423.629-0.005-0.0050.0000.0000.0000.000
111A125LEU0-0.038-0.02627.905-0.009-0.0090.0000.0000.0000.000
112A126THR0-0.098-0.06931.404-0.007-0.0070.0000.0000.0000.000
113A127ASN0-0.009-0.01329.163-0.008-0.0080.0000.0000.0000.000
114A128PHE0-0.0120.00128.989-0.001-0.0010.0000.0000.0000.000
115A129ASP-1-0.844-0.93529.5110.0080.0080.0000.0000.0000.000
116A130ASP-1-0.924-0.94128.5900.0270.0270.0000.0000.0000.000
117A131PHE0-0.112-0.05023.2510.0090.0090.0000.0000.0000.000
118A132GLU-1-0.841-0.88123.073-0.047-0.0470.0000.0000.0000.000
119A133PHE0-0.026-0.03222.4450.0160.0160.0000.0000.0000.000
120A134TYR0-0.040-0.04718.350-0.019-0.0190.0000.0000.0000.000
121A135MET0-0.0240.00319.4730.0200.0200.0000.0000.0000.000
122A136GLY00.0540.02615.955-0.015-0.0150.0000.0000.0000.000
123A137GLU-1-0.867-0.92815.695-0.448-0.4480.0000.0000.0000.000
124A138SER0-0.030-0.05417.4380.0220.0220.0000.0000.0000.000
125A139LEU0-0.097-0.04419.9110.0290.0290.0000.0000.0000.000
126A140ASP-1-0.844-0.92421.589-0.072-0.0720.0000.0000.0000.000
127A141MET0-0.034-0.03122.9670.0080.0080.0000.0000.0000.000
128A142ASP-1-0.892-0.92925.339-0.020-0.0200.0000.0000.0000.000
129A143ALA0-0.0070.01420.0170.0110.0110.0000.0000.0000.000
130A144GLY0-0.006-0.00218.8240.0150.0150.0000.0000.0000.000
131A145LEU0-0.054-0.01418.711-0.015-0.0150.0000.0000.0000.000
132A146THR0-0.034-0.00615.3810.0260.0260.0000.0000.0000.000
133A147TYR00.0130.00718.220-0.022-0.0220.0000.0000.0000.000
134A148SER00.0110.00918.9460.0260.0260.0000.0000.0000.000
135A149TYR00.009-0.02820.409-0.014-0.0140.0000.0000.0000.000
136A150TYR00.016-0.00921.8080.0090.0090.0000.0000.0000.000
137A151LYS10.8570.92520.406-0.166-0.1660.0000.0000.0000.000
138A152GLY0-0.005-0.00424.2300.0010.0010.0000.0000.0000.000
139A153GLU-1-0.932-0.97026.7460.0220.0220.0000.0000.0000.000
140A154GLU-1-0.851-0.87820.2880.1010.1010.0000.0000.0000.000
141A155VAL0-0.018-0.01622.630-0.004-0.0040.0000.0000.0000.000
142A156THR0-0.093-0.07118.118-0.016-0.0160.0000.0000.0000.000
143A157PRO00.0550.05119.1530.0170.0170.0000.0000.0000.000
144A158ARG10.7020.82317.052-0.158-0.1580.0000.0000.0000.000
145A159PHE00.0380.01714.659-0.026-0.0260.0000.0000.0000.000
146A160VAL0-0.028-0.03215.7210.0590.0590.0000.0000.0000.000
147A161TYR00.013-0.01412.088-0.010-0.0100.0000.0000.0000.000
148A162ILE00.0220.00116.6200.0300.0300.0000.0000.0000.000
149A163SER00.0390.00815.496-0.034-0.0340.0000.0000.0000.000
150A164ASP-1-0.764-0.86116.2660.1960.1960.0000.0000.0000.000
151A165GLY0-0.020-0.01618.588-0.017-0.0170.0000.0000.0000.000
152A166LEU0-0.0110.00112.206-0.032-0.0320.0000.0000.0000.000
153A167TYR0-0.090-0.06212.3480.0350.0350.0000.0000.0000.000
154A168GLU-1-0.836-0.9229.1540.9050.9050.0000.0000.0000.000
155A169GLU-1-0.866-0.9207.904-0.865-0.8650.0000.0000.0000.000
156A170LYS10.9420.9624.116-1.919-1.6860.000-0.068-0.1650.000
157A171PHE00.0110.0212.549-0.2601.0710.305-0.312-1.324-0.001