Manual

About

FMODB

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

Last updated: 2024-04-05

All entries: 36946

Number of unique PDB entries: 7781

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FMODB ID: 4L95N

Calculation Name: 5GQ0-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GQ0

Chain ID: B

ChEMBL ID:

UniProt ID: Q8RY71

Base Structure: X-ray

Registration Date: 2023-09-26

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 OptH
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 336
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -5243718.175073
FMO2-HF: Nuclear repulsion 5116785.698989
FMO2-HF: Total energy -126932.476084
FMO2-MP2: Total energy -127308.835003


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(B:4:THR)


Summations of interaction energy for fragment #1(B:4:THR)
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.
-21.729-13.643.779-5.778-6.089-0.055
Interaction energy analysis for fragmet #1(B:4:THR)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.033
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].
3B6GLN0-0.032-0.0282.926-5.120-2.0850.141-1.575-1.600-0.005
4B7GLY00.005-0.0104.8550.9751.052-0.001-0.006-0.0700.000
5B8GLN0-0.072-0.0358.3950.0350.0350.0000.0000.0000.000
6B9TRP0-0.0180.00011.3380.0890.0890.0000.0000.0000.000
7B10ILE00.0490.02614.6690.0690.0690.0000.0000.0000.000
8B11LYS10.9270.96317.9000.3050.3050.0000.0000.0000.000
9B12VAL0-0.008-0.00121.2750.0220.0220.0000.0000.0000.000
10B13GLY0-0.023-0.00523.4350.0180.0180.0000.0000.0000.000
11B14GLN00.0330.01426.8990.0140.0140.0000.0000.0000.000
12B15LYS10.9240.96428.7390.2170.2170.0000.0000.0000.000
13B16GLY00.0240.02532.8620.0120.0120.0000.0000.0000.000
14B17GLY00.0150.00535.019-0.006-0.0060.0000.0000.0000.000
15B18THR0-0.062-0.03737.6510.0030.0030.0000.0000.0000.000
16B19GLY00.0500.01434.610-0.003-0.0030.0000.0000.0000.000
17B20PRO0-0.0120.01031.8050.0080.0080.0000.0000.0000.000
18B21GLY00.0340.03934.0580.0080.0080.0000.0000.0000.000
19B22PRO00.006-0.01231.729-0.010-0.0100.0000.0000.0000.000
20B23ARG10.7640.85731.0180.1820.1820.0000.0000.0000.000
21B24SER0-0.024-0.00529.098-0.016-0.0160.0000.0000.0000.000
22B25SER0-0.026-0.03328.7410.0080.0080.0000.0000.0000.000
23B26HIS0-0.017-0.00427.9430.0250.0250.0000.0000.0000.000
24B27GLY0-0.006-0.00427.847-0.016-0.0160.0000.0000.0000.000
25B28ILE0-0.012-0.01323.7210.0130.0130.0000.0000.0000.000
26B29ALA00.017-0.00525.076-0.010-0.0100.0000.0000.0000.000
27B30ALA00.0160.00923.5390.0120.0120.0000.0000.0000.000
28B31VAL00.0030.00525.5510.0070.0070.0000.0000.0000.000
29B32GLY0-0.021-0.00526.5290.0090.0090.0000.0000.0000.000
30B33ASP-1-0.819-0.89725.787-0.226-0.2260.0000.0000.0000.000
31B34LYS10.8900.93727.6390.1550.1550.0000.0000.0000.000
32B35LEU0-0.0190.00425.283-0.012-0.0120.0000.0000.0000.000
33B36TYR00.0140.00328.0740.0200.0200.0000.0000.0000.000
34B37SER00.001-0.00629.227-0.016-0.0160.0000.0000.0000.000
35B38PHE00.0470.01131.2370.0140.0140.0000.0000.0000.000
36B39GLY00.0550.02932.454-0.009-0.0090.0000.0000.0000.000
37B40GLY0-0.032-0.02833.025-0.009-0.0090.0000.0000.0000.000
38B41GLU-1-0.823-0.89533.474-0.153-0.1530.0000.0000.0000.000
39B42LEU00.0250.01133.948-0.011-0.0110.0000.0000.0000.000
40B43THR0-0.015-0.01236.2130.0000.0000.0000.0000.0000.000
41B44PRO0-0.001-0.00636.4440.0000.0000.0000.0000.0000.000
42B45ASN0-0.048-0.03136.7900.0050.0050.0000.0000.0000.000
43B46LYS10.8470.91938.5340.1090.1090.0000.0000.0000.000
44B47HIS00.0370.03638.441-0.009-0.0090.0000.0000.0000.000
45B48ILE0-0.016-0.00835.8240.0030.0030.0000.0000.0000.000
46B49ASP-1-0.822-0.90138.194-0.134-0.1340.0000.0000.0000.000
47B50LYS10.9460.95839.0810.0890.0890.0000.0000.0000.000
48B51ASP-1-0.887-0.92838.943-0.114-0.1140.0000.0000.0000.000
49B52LEU0-0.037-0.01033.579-0.007-0.0070.0000.0000.0000.000
50B53TYR0-0.046-0.03633.6560.0030.0030.0000.0000.0000.000
51B54VAL0-0.008-0.02632.494-0.008-0.0080.0000.0000.0000.000
52B55PHE0-0.012-0.00526.5420.0050.0050.0000.0000.0000.000
53B56ASP-1-0.830-0.93029.590-0.183-0.1830.0000.0000.0000.000
54B57PHE00.0500.01223.803-0.004-0.0040.0000.0000.0000.000
55B58ASN0-0.076-0.02527.540-0.012-0.0120.0000.0000.0000.000
56B59THR0-0.048-0.02129.6090.0010.0010.0000.0000.0000.000
57B60GLN0-0.040-0.02525.9960.0030.0030.0000.0000.0000.000
58B61THR0-0.035-0.01829.8770.0060.0060.0000.0000.0000.000
59B62TRP0-0.014-0.01329.208-0.002-0.0020.0000.0000.0000.000
60B63SER0-0.054-0.01934.3580.0130.0130.0000.0000.0000.000
61B64ILE00.0450.01936.479-0.008-0.0080.0000.0000.0000.000
62B65ALA0-0.0130.00537.3950.0060.0060.0000.0000.0000.000
63B66GLN00.016-0.01539.2840.0030.0030.0000.0000.0000.000
64B67PRO00.0070.01741.832-0.001-0.0010.0000.0000.0000.000
65B68LYS10.9240.96643.1840.0880.0880.0000.0000.0000.000
66B69GLY00.0520.02843.435-0.004-0.0040.0000.0000.0000.000
67B70ASP-1-0.849-0.92143.528-0.070-0.0700.0000.0000.0000.000
68B71ALA0-0.052-0.03442.101-0.005-0.0050.0000.0000.0000.000
69B72PRO00.0040.00338.8460.0040.0040.0000.0000.0000.000
70B73THR0-0.025-0.01941.6310.0020.0020.0000.0000.0000.000
71B74VAL0-0.044-0.01741.0470.0030.0030.0000.0000.0000.000
72B75SER0-0.0040.01240.167-0.004-0.0040.0000.0000.0000.000
73B76CYS0-0.039-0.01136.2820.0030.0030.0000.0000.0000.000
74B77LEU00.0020.02934.518-0.008-0.0080.0000.0000.0000.000
75B78GLY00.004-0.01131.5330.0080.0080.0000.0000.0000.000
76B79VAL00.0160.01032.1810.0040.0040.0000.0000.0000.000
77B80ARG10.8360.91426.9380.2040.2040.0000.0000.0000.000
78B81MET0-0.008-0.00127.8580.0170.0170.0000.0000.0000.000
79B82VAL00.0130.02424.851-0.018-0.0180.0000.0000.0000.000
80B83ALA00.0330.00725.9220.0140.0140.0000.0000.0000.000
81B84VAL00.0120.01126.262-0.006-0.0060.0000.0000.0000.000
82B85GLY0-0.0010.00927.9870.0100.0100.0000.0000.0000.000
83B86THR0-0.018-0.00729.481-0.011-0.0110.0000.0000.0000.000
84B87LYS10.9210.97331.8020.0900.0900.0000.0000.0000.000
85B88ILE00.0060.00629.466-0.011-0.0110.0000.0000.0000.000
86B89TYR00.029-0.00130.6230.0160.0160.0000.0000.0000.000
87B90ILE0-0.0130.00030.966-0.013-0.0130.0000.0000.0000.000
88B91PHE00.029-0.00131.8310.0120.0120.0000.0000.0000.000
89B92GLY00.0240.02232.911-0.011-0.0110.0000.0000.0000.000
90B93GLY00.004-0.00435.252-0.004-0.0040.0000.0000.0000.000
91B94ARG10.8800.94035.8150.1250.1250.0000.0000.0000.000
92B95ASP-1-0.728-0.85138.806-0.100-0.1000.0000.0000.0000.000
93B96GLU-1-0.861-0.94641.422-0.097-0.0970.0000.0000.0000.000
94B97ASN0-0.071-0.02342.9190.0040.0040.0000.0000.0000.000
95B98ARG10.8220.90041.6780.0900.0900.0000.0000.0000.000
96B99ASN0-0.039-0.02443.9280.0070.0070.0000.0000.0000.000
97B100PHE0-0.013-0.03238.292-0.005-0.0050.0000.0000.0000.000
98B101GLU-1-0.804-0.86737.912-0.093-0.0930.0000.0000.0000.000
99B102ASN0-0.035-0.04039.1980.0040.0040.0000.0000.0000.000
100B103PHE00.0200.00632.844-0.008-0.0080.0000.0000.0000.000
101B104ARG10.8910.94136.4230.0990.0990.0000.0000.0000.000
102B105SER00.0230.01435.390-0.006-0.0060.0000.0000.0000.000
103B106TYR0-0.018-0.00634.8280.0030.0030.0000.0000.0000.000
104B107ASP-1-0.806-0.90835.003-0.104-0.1040.0000.0000.0000.000
105B108THR0-0.043-0.04131.9900.0020.0020.0000.0000.0000.000
106B109VAL0-0.031-0.00435.3970.0000.0000.0000.0000.0000.000
107B110THR0-0.020-0.01937.7870.0010.0010.0000.0000.0000.000
108B111SER0-0.033-0.02739.0950.0010.0010.0000.0000.0000.000
109B112GLU-1-0.962-0.96740.105-0.071-0.0710.0000.0000.0000.000
110B113TRP0-0.005-0.00235.860-0.005-0.0050.0000.0000.0000.000
111B114THR0-0.034-0.01339.9020.0060.0060.0000.0000.0000.000
112B115PHE0-0.052-0.02940.132-0.006-0.0060.0000.0000.0000.000
113B116LEU0-0.0080.00236.5840.0040.0040.0000.0000.0000.000
114B117THR0-0.018-0.02438.9080.0040.0040.0000.0000.0000.000
115B118LYS10.9420.97140.5910.0620.0620.0000.0000.0000.000
116B119LEU0-0.034-0.01037.0240.0020.0020.0000.0000.0000.000
117B120ASP-1-0.862-0.96140.819-0.075-0.0750.0000.0000.0000.000
118B121GLU-1-0.977-0.96142.649-0.051-0.0510.0000.0000.0000.000
119B122VAL00.006-0.01643.722-0.001-0.0010.0000.0000.0000.000
120B123GLY0-0.032-0.01242.9060.0010.0010.0000.0000.0000.000
121B124GLY00.0000.01540.5560.0010.0010.0000.0000.0000.000
122B125PRO0-0.0020.01036.099-0.001-0.0010.0000.0000.0000.000
123B126GLU-1-0.866-0.94937.686-0.074-0.0740.0000.0000.0000.000
124B127ALA0-0.042-0.02636.895-0.008-0.0080.0000.0000.0000.000
125B128ARG10.8260.90832.0720.1080.1080.0000.0000.0000.000
126B129THR0-0.0230.00333.958-0.005-0.0050.0000.0000.0000.000
127B130PHE0-0.012-0.01629.2960.0010.0010.0000.0000.0000.000
128B131HIS00.0320.02228.913-0.005-0.0050.0000.0000.0000.000
129B132SER0-0.081-0.06223.820-0.012-0.0120.0000.0000.0000.000
130B133MET0-0.029-0.01124.9660.0190.0190.0000.0000.0000.000
131B134ALA00.0100.01522.172-0.026-0.0260.0000.0000.0000.000
132B135SER0-0.039-0.02723.0580.0100.0100.0000.0000.0000.000
133B136ASP-1-0.753-0.86123.054-0.090-0.0900.0000.0000.0000.000
134B137GLU-1-0.930-0.97324.921-0.061-0.0610.0000.0000.0000.000
135B138ASN0-0.029-0.01627.323-0.002-0.0020.0000.0000.0000.000
136B139HIS0-0.032-0.00427.9100.0110.0110.0000.0000.0000.000
137B140VAL0-0.0170.00027.839-0.015-0.0150.0000.0000.0000.000
138B141TYR0-0.071-0.05525.1810.0120.0120.0000.0000.0000.000
139B142VAL0-0.003-0.00527.372-0.018-0.0180.0000.0000.0000.000
140B143PHE00.0200.00425.5610.0130.0130.0000.0000.0000.000
141B144GLY00.0370.02727.760-0.012-0.0120.0000.0000.0000.000
142B145GLY00.022-0.01529.4060.0040.0040.0000.0000.0000.000
143B146VAL0-0.076-0.03931.1120.0080.0080.0000.0000.0000.000
144B147SER00.013-0.02534.431-0.003-0.0030.0000.0000.0000.000
145B148LYS10.9731.01037.5690.0750.0750.0000.0000.0000.000
146B149GLY00.0110.00340.7770.0000.0000.0000.0000.0000.000
147B150GLY00.0740.10741.064-0.003-0.0030.0000.0000.0000.000
148B151THR0-0.021-0.05244.4230.0020.0020.0000.0000.0000.000
149B152MET0-0.004-0.02147.015-0.002-0.0020.0000.0000.0000.000
150B153ASN00.0130.03443.3100.0040.0040.0000.0000.0000.000
151B154THR0-0.008-0.01041.399-0.003-0.0030.0000.0000.0000.000
152B155PRO0-0.004-0.00539.2970.0000.0000.0000.0000.0000.000
153B156THR0-0.0250.00437.506-0.001-0.0010.0000.0000.0000.000
154B157ARG10.8950.94430.9180.1240.1240.0000.0000.0000.000
155B158PHE0-0.0340.00131.7470.0080.0080.0000.0000.0000.000
156B159ARG10.8520.88029.4570.0470.0470.0000.0000.0000.000
157B160THR0-0.0180.00329.2910.0000.0000.0000.0000.0000.000
158B161ILE00.0170.00325.185-0.011-0.0110.0000.0000.0000.000
159B162GLU-1-0.920-0.95929.581-0.062-0.0620.0000.0000.0000.000
160B163ALA00.001-0.01430.416-0.011-0.0110.0000.0000.0000.000
161B164TYR00.0310.01331.4820.0080.0080.0000.0000.0000.000
162B165ASN00.0760.04232.078-0.007-0.0070.0000.0000.0000.000
163B166ILE00.013-0.01030.7430.0010.0010.0000.0000.0000.000
164B167ALA0-0.040-0.01334.6840.0010.0010.0000.0000.0000.000
165B168ASP-1-0.951-0.97536.958-0.033-0.0330.0000.0000.0000.000
166B169GLY0-0.018-0.00437.8390.0020.0020.0000.0000.0000.000
167B170LYS10.8670.93337.6320.0410.0410.0000.0000.0000.000
168B171TRP0-0.020-0.00732.295-0.003-0.0030.0000.0000.0000.000
169B172ALA0-0.008-0.00435.1540.0060.0060.0000.0000.0000.000
170B173GLN0-0.0010.01233.754-0.001-0.0010.0000.0000.0000.000
171B174LEU0-0.053-0.02228.0890.0080.0080.0000.0000.0000.000
172B175PRO0-0.038-0.03030.708-0.001-0.0010.0000.0000.0000.000
173B176ASP-1-0.727-0.82930.917-0.057-0.0570.0000.0000.0000.000
174B177PRO0-0.044-0.00528.1250.0080.0080.0000.0000.0000.000
175B178GLY0-0.005-0.00930.1910.0070.0070.0000.0000.0000.000
176B179ASP-1-0.994-1.02231.936-0.048-0.0480.0000.0000.0000.000
177B180ASN00.0010.01429.689-0.004-0.0040.0000.0000.0000.000
178B181PHE00.0250.02424.976-0.007-0.0070.0000.0000.0000.000
179B182GLU-1-0.779-0.86525.832-0.130-0.1300.0000.0000.0000.000
180B183LYS10.9300.96128.4360.0690.0690.0000.0000.0000.000
181B184ARG10.8440.90422.5930.1500.1500.0000.0000.0000.000
182B185GLY0-0.0170.01028.5330.0060.0060.0000.0000.0000.000
183B186GLY00.0170.00426.018-0.007-0.0070.0000.0000.0000.000
184B187ALA00.0690.03122.799-0.022-0.0220.0000.0000.0000.000
185B188GLY00.0350.05418.895-0.008-0.0080.0000.0000.0000.000
186B189PHE0-0.038-0.04119.8800.0390.0390.0000.0000.0000.000
187B190ALA00.0400.01017.275-0.026-0.0260.0000.0000.0000.000
188B191VAL00.0170.02819.1930.0300.0300.0000.0000.0000.000
189B192VAL0-0.013-0.00313.264-0.029-0.0290.0000.0000.0000.000
190B193GLN0-0.068-0.04213.4240.0360.0360.0000.0000.0000.000
191B194GLY00.0380.02517.5710.0300.0300.0000.0000.0000.000
192B195LYS10.9110.97116.919-0.078-0.0780.0000.0000.0000.000
193B196ILE0-0.002-0.00219.642-0.026-0.0260.0000.0000.0000.000
194B197TRP00.0270.00514.9000.0060.0060.0000.0000.0000.000
195B198VAL0-0.020-0.00519.150-0.026-0.0260.0000.0000.0000.000
196B199VAL00.002-0.00215.7050.0100.0100.0000.0000.0000.000
197B200TYR0-0.048-0.02216.202-0.027-0.0270.0000.0000.0000.000
198B201GLY00.0100.00920.7850.0240.0240.0000.0000.0000.000
199B202PHE0-0.045-0.02823.8160.0050.0050.0000.0000.0000.000
200B203ALA00.0340.00027.2790.0070.0070.0000.0000.0000.000
201B204THR0-0.044-0.03029.2080.0020.0020.0000.0000.0000.000
202B205SER0-0.106-0.08532.0570.0020.0020.0000.0000.0000.000
203B206ILE00.1920.12533.738-0.004-0.0040.0000.0000.0000.000
204B207VAL0-0.078-0.01436.2660.0040.0040.0000.0000.0000.000
205B208PRO00.024-0.01038.728-0.004-0.0040.0000.0000.0000.000
206B209GLY0-0.0160.01137.8890.0010.0010.0000.0000.0000.000
207B210GLY0-0.014-0.01338.201-0.005-0.0050.0000.0000.0000.000
208B211LYS10.7860.87936.3070.0870.0870.0000.0000.0000.000
209B212ASP-1-0.821-0.86434.692-0.088-0.0880.0000.0000.0000.000
210B213ASP-1-0.777-0.89932.432-0.105-0.1050.0000.0000.0000.000
211B214TYR0-0.109-0.08327.293-0.002-0.0020.0000.0000.0000.000
212B215GLH0-0.037-0.04023.852-0.008-0.0080.0000.0000.0000.000
213B216SER00.001-0.00923.7970.0030.0030.0000.0000.0000.000
214B217ASN0-0.030-0.04619.166-0.015-0.0150.0000.0000.0000.000
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