Manual

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: 8NJ1Y

Calculation Name: 2I00-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I00

Chain ID: A

ChEMBL ID:

UniProt ID: Q831Y9

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 397
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -7407524.504404
FMO2-HF: Nuclear repulsion 7244450.176369
FMO2-HF: Total energy -163074.328034
FMO2-MP2: Total energy -163555.36076


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:10:LEU)


Summations of interaction energy for fragment #1(A:10:LEU)
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.
-5.446-2.44912.572-4.097-11.472-0.037
Interaction energy analysis for fragmet #1(A:10:LEU)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.031
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].
3A12LEU00.0110.0123.820-0.9150.979-0.022-0.907-0.9650.000
4A13LYS10.8470.9285.9530.4650.4650.0000.0000.0000.000
5A14PRO00.031-0.0029.284-0.025-0.0250.0000.0000.0000.000
6A15VAL0-0.0520.00011.2870.0050.0050.0000.0000.0000.000
7A16GLU-1-0.852-0.94713.368-0.183-0.1830.0000.0000.0000.000
8A17GLU-1-0.943-0.98216.368-0.048-0.0480.0000.0000.0000.000
9A18GLU-1-0.963-0.96814.6070.0430.0430.0000.0000.0000.000
10A19HIS0-0.054-0.03511.791-0.032-0.0320.0000.0000.0000.000
11A20ILE00.0460.02414.422-0.014-0.0140.0000.0000.0000.000
12A21ASP-1-0.896-0.94816.968-0.003-0.0030.0000.0000.0000.000
13A22GLN0-0.029-0.02710.6010.0330.0330.0000.0000.0000.000
14A23PHE00.0330.01913.263-0.011-0.0110.0000.0000.0000.000
15A24ASN00.001-0.01514.165-0.026-0.0260.0000.0000.0000.000
16A25GLU-1-0.902-0.96214.8120.0220.0220.0000.0000.0000.000
17A26LEU0-0.0140.0219.7260.0060.0060.0000.0000.0000.000
18A27LEU00.0270.00313.682-0.002-0.0020.0000.0000.0000.000
19A28SER0-0.095-0.05016.6530.0120.0120.0000.0000.0000.000
20A29TYR0-0.017-0.00715.1790.0070.0070.0000.0000.0000.000
21A30VAL0-0.0240.00614.245-0.001-0.0010.0000.0000.0000.000
22A31PHE0-0.040-0.03317.4350.0000.0000.0000.0000.0000.000
23A32GLN00.0230.01720.5820.0070.0070.0000.0000.0000.000
24A33VAL0-0.0150.00323.385-0.002-0.0020.0000.0000.0000.000
25A34THR0-0.0190.00226.2880.0040.0040.0000.0000.0000.000
26A35GLU-1-0.875-0.95928.801-0.027-0.0270.0000.0000.0000.000
27A36ALA0-0.023-0.02631.0140.0020.0020.0000.0000.0000.000
28A37ASP-1-0.859-0.93230.657-0.051-0.0510.0000.0000.0000.000
29A38ILE0-0.075-0.03926.918-0.002-0.0020.0000.0000.0000.000
30A39GLU-1-0.955-0.95331.167-0.017-0.0170.0000.0000.0000.000
31A40GLU-1-0.906-0.97134.703-0.030-0.0300.0000.0000.0000.000
32A41SER0-0.083-0.03531.9820.0000.0000.0000.0000.0000.000
33A42GLY00.0360.03034.0710.0000.0000.0000.0000.0000.000
34A43PHE0-0.103-0.05930.0740.0030.0030.0000.0000.0000.000
35A44GLU-1-0.980-0.98031.540-0.004-0.0040.0000.0000.0000.000
36A45ASN00.1180.05626.704-0.002-0.0020.0000.0000.0000.000
37A46LYS10.8780.91021.2450.0620.0620.0000.0000.0000.000
38A47ARG10.8890.92819.130-0.005-0.0050.0000.0000.0000.000
39A48ALA0-0.026-0.01524.192-0.004-0.0040.0000.0000.0000.000
40A49PHE00.0540.05125.159-0.006-0.0060.0000.0000.0000.000
41A50ILE0-0.049-0.00120.010-0.005-0.0050.0000.0000.0000.000
42A51LYS10.9490.98223.0310.0040.0040.0000.0000.0000.000
43A52SER0-0.030-0.04024.411-0.001-0.0010.0000.0000.0000.000
44A53LYS10.9190.96722.7730.0950.0950.0000.0000.0000.000
45A54GLN00.0320.02921.604-0.012-0.0120.0000.0000.0000.000
46A55PRO00.0470.00523.497-0.007-0.0070.0000.0000.0000.000
47A56ILE00.0190.03722.824-0.005-0.0050.0000.0000.0000.000
48A57LEU0-0.043-0.02217.409-0.012-0.0120.0000.0000.0000.000
49A58GLU-1-0.963-0.96720.874-0.101-0.1010.0000.0000.0000.000
50A59LEU00.0120.01322.955-0.001-0.0010.0000.0000.0000.000
51A60SER0-0.122-0.06920.279-0.006-0.0060.0000.0000.0000.000
52A61LYS10.7960.91017.9540.2200.2200.0000.0000.0000.000
53A62VAL00.0320.01414.067-0.014-0.0140.0000.0000.0000.000
54A63PHE00.009-0.00111.025-0.030-0.0300.0000.0000.0000.000
55A64GLY00.0540.0068.8500.0970.0970.0000.0000.0000.000
56A65TRP0-0.065-0.0232.150-1.709-0.8483.193-1.152-2.902-0.010
57A66PHE00.012-0.0053.957-0.0710.4860.002-0.150-0.4090.000
58A67HIS00.004-0.0041.939-3.095-1.6088.234-4.908-4.813-0.025
59A68GLU-1-0.886-0.9232.8282.890-0.1220.1673.352-0.508-0.002
60A69ASN0-0.008-0.0025.2020.0900.100-0.001-0.002-0.0060.000
61A70GLN0-0.006-0.0306.361-0.103-0.1030.0000.0000.0000.000
62A71LEU0-0.0090.0215.595-0.137-0.1370.0000.0000.0000.000
63A72ILE0-0.033-0.0212.596-0.4750.0220.588-0.162-0.9240.000
64A73SER0-0.0030.0226.5160.0780.0780.0000.0000.0000.000
65A74GLN00.0240.0118.077-0.148-0.1480.0000.0000.0000.000
66A75ILE0-0.012-0.02110.8620.0520.0520.0000.0000.0000.000
67A76ALA00.0370.03514.144-0.021-0.0210.0000.0000.0000.000
68A77ILE0-0.035-0.02317.0410.0080.0080.0000.0000.0000.000
69A78TYR00.0840.03320.0550.0090.0090.0000.0000.0000.000
70A79PRO0-0.023-0.00723.3650.0010.0010.0000.0000.0000.000
71A80CYS0-0.041-0.01326.0920.0130.0130.0000.0000.0000.000
72A81GLU-1-0.894-0.96129.210-0.087-0.0870.0000.0000.0000.000
73A82VAL0-0.016-0.00231.3710.0040.0040.0000.0000.0000.000
74A83ASN0-0.016-0.00734.056-0.001-0.0010.0000.0000.0000.000
75A84ILE0-0.012-0.00832.916-0.002-0.0020.0000.0000.0000.000
76A85HIS00.006-0.01536.9870.0040.0040.0000.0000.0000.000
77A86GLY00.0070.00940.4930.0030.0030.0000.0000.0000.000
78A87ALA0-0.033-0.00638.6730.0020.0020.0000.0000.0000.000
79A88LEU0-0.032-0.01836.966-0.002-0.0020.0000.0000.0000.000
80A89TYR0-0.027-0.01132.049-0.001-0.0010.0000.0000.0000.000
81A90LYS10.9350.96929.2380.1210.1210.0000.0000.0000.000
82A91MET0-0.043-0.00827.257-0.009-0.0090.0000.0000.0000.000
83A92GLY00.0390.01823.7280.0000.0000.0000.0000.0000.000
84A93GLY00.0510.02223.896-0.005-0.0050.0000.0000.0000.000
85A94VAL0-0.047-0.01018.249-0.010-0.0100.0000.0000.0000.000
86A95THR00.035-0.00319.6690.0220.0220.0000.0000.0000.000
87A96GLY0-0.025-0.01217.521-0.024-0.0240.0000.0000.0000.000
88A97VAL0-0.029-0.00814.775-0.024-0.0240.0000.0000.0000.000
89A98GLY00.0290.01013.1510.0450.0450.0000.0000.0000.000
90A99THR0-0.086-0.0817.863-0.076-0.0760.0000.0000.0000.000
91A100TYR00.0460.0378.5500.0510.0510.0000.0000.0000.000
92A101PRO0-0.0040.00210.022-0.021-0.0210.0000.0000.0000.000
93A102GLU-1-0.895-0.9558.857-0.006-0.0060.0000.0000.0000.000
94A103TYR0-0.036-0.0354.039-0.270-0.0300.000-0.027-0.2120.000
95A104ALA00.0200.0107.080-0.080-0.0800.0000.0000.0000.000
96A105ASN0-0.066-0.0368.878-0.012-0.0120.0000.0000.0000.000
97A106HIS0-0.009-0.0155.031-0.022-0.0220.0000.0000.0000.000
98A107GLY0-0.025-0.0056.472-0.079-0.0790.0000.0000.0000.000
99A108LEU00.0670.0422.589-0.590-0.1270.411-0.141-0.7330.000
100A109MET00.0180.0166.325-0.066-0.0660.0000.0000.0000.000
101A110LYS10.9320.9619.8340.4420.4420.0000.0000.0000.000
102A111ASP-1-0.821-0.9107.866-0.872-0.8720.0000.0000.0000.000
103A112LEU0-0.0090.0228.2450.0280.0280.0000.0000.0000.000
104A113ILE00.005-0.00510.9410.0780.0780.0000.0000.0000.000
105A114GLN0-0.083-0.04612.8550.0690.0690.0000.0000.0000.000
106A115THR00.0300.00211.3050.0160.0160.0000.0000.0000.000
107A116ALA00.0070.00413.8630.0510.0510.0000.0000.0000.000
108A117LEU0-0.049-0.02616.2320.0460.0460.0000.0000.0000.000
109A118GLU-1-0.883-0.93315.685-0.421-0.4210.0000.0000.0000.000
110A119GLU-1-0.873-0.92717.376-0.274-0.2740.0000.0000.0000.000
111A120MET0-0.030-0.00419.3000.0390.0390.0000.0000.0000.000
112A121ARG10.8900.95921.8170.2250.2250.0000.0000.0000.000
113A122GLN0-0.021-0.01219.7420.0230.0230.0000.0000.0000.000
114A123ASP-1-0.868-0.92122.461-0.186-0.1860.0000.0000.0000.000
115A124LYS10.8500.89425.1970.1340.1340.0000.0000.0000.000
116A125GLN00.0120.01623.708-0.001-0.0010.0000.0000.0000.000
117A126TRP00.0450.01825.824-0.014-0.0140.0000.0000.0000.000
118A127ILE00.0180.02427.649-0.001-0.0010.0000.0000.0000.000
119A128SER0-0.001-0.01222.888-0.007-0.0070.0000.0000.0000.000
120A129TYR0-0.008-0.02625.2930.0040.0040.0000.0000.0000.000
121A130LEU0-0.014-0.01419.750-0.013-0.0130.0000.0000.0000.000
122A131PHE00.0800.05523.7770.0090.0090.0000.0000.0000.000
123A132PRO00.008-0.01422.735-0.016-0.0160.0000.0000.0000.000
124A133TYR00.0360.03719.1210.0080.0080.0000.0000.0000.000
125A134ASN0-0.016-0.02718.6100.0110.0110.0000.0000.0000.000
126A135ILE00.0990.04620.723-0.015-0.0150.0000.0000.0000.000
127A136PRO0-0.020-0.01221.627-0.008-0.0080.0000.0000.0000.000
128A137TYR0-0.034-0.02312.458-0.009-0.0090.0000.0000.0000.000
129A138TYR00.1000.02415.286-0.010-0.0100.0000.0000.0000.000
130A139ARG10.8910.96119.9620.1130.1130.0000.0000.0000.000
131A140ARG10.8850.95217.4870.1770.1770.0000.0000.0000.000
132A141LYS10.8430.92914.4360.3070.3070.0000.0000.0000.000
133A142GLY00.0490.02819.004-0.012-0.0120.0000.0000.0000.000
134A143TRP00.0150.01818.7210.0010.0010.0000.0000.0000.000
135A144GLU-1-0.782-0.89123.966-0.113-0.1130.0000.0000.0000.000
136A145ILE0-0.053-0.02927.340-0.003-0.0030.0000.0000.0000.000
137A146MET0-0.0180.00429.4880.0000.0000.0000.0000.0000.000
138A147SER00.0260.00731.7810.0030.0030.0000.0000.0000.000
139A148ASP-1-0.808-0.88732.994-0.076-0.0760.0000.0000.0000.000
140A149LYS10.9240.97834.6310.0610.0610.0000.0000.0000.000
141A150LEU0-0.026-0.00736.5610.0010.0010.0000.0000.0000.000
142A151SER0-0.011-0.02439.2310.0000.0000.0000.0000.0000.000
143A152PHE00.0130.01041.2480.0010.0010.0000.0000.0000.000
144A153LYS10.8970.94744.9020.0280.0280.0000.0000.0000.000
145A154ILE0-0.025-0.00547.2700.0000.0000.0000.0000.0000.000
146A155ARG10.9460.96150.9260.0220.0220.0000.0000.0000.000
147A156ASP-1-0.785-0.88554.060-0.022-0.0220.0000.0000.0000.000
148A157THR0-0.113-0.09156.4390.0000.0000.0000.0000.0000.000
149A158GLN0-0.064-0.03953.6180.0000.0000.0000.0000.0000.000
150A159LEU0-0.0460.00054.106-0.001-0.0010.0000.0000.0000.000
151A160PRO00.0020.02855.0440.0010.0010.0000.0000.0000.000
152A161LYS10.9170.94357.9420.0220.0220.0000.0000.0000.000
153A162THR0-0.026-0.01660.2970.0000.0000.0000.0000.0000.000
154A163VAL00.0020.00259.3960.0010.0010.0000.0000.0000.000
155A164PRO0-0.058-0.03061.8520.0000.0000.0000.0000.0000.000
156A165VAL00.0040.00958.963-0.001-0.0010.0000.0000.0000.000
157A166PRO0-0.031-0.01361.4570.0010.0010.0000.0000.0000.000
158A167GLY00.0230.03160.0880.0010.0010.0000.0000.0000.000
159A168MET0-0.068-0.02359.4020.0000.0000.0000.0000.0000.000
160A169ILE0-0.027-0.01954.502-0.001-0.0010.0000.0000.0000.000
161A170GLU-1-0.938-0.95754.776-0.022-0.0220.0000.0000.0000.000
162A171ARG10.8940.93952.5870.0210.0210.0000.0000.0000.000
163A172LEU00.0100.00549.7830.0010.0010.0000.0000.0000.000
164A173ALA00.0610.03646.6520.0000.0000.0000.0000.0000.000
165A174VAL00.005-0.01341.938-0.001-0.0010.0000.0000.0000.000
166A175ASP-1-0.895-0.94342.093-0.035-0.0350.0000.0000.0000.000
167A176HIS0-0.0100.00743.8090.0000.0000.0000.0000.0000.000
168A177PRO00.017-0.01146.339-0.002-0.0020.0000.0000.0000.000
169A178ASP-1-0.768-0.87647.170-0.033-0.0330.0000.0000.0000.000
170A179VAL0-0.050-0.01943.481-0.001-0.0010.0000.0000.0000.000
171A180PHE0-0.011-0.00641.044-0.003-0.0030.0000.0000.0000.000
172A181ASP-1-0.906-0.93843.843-0.042-0.0420.0000.0000.0000.000
173A182VAL0-0.058-0.03346.582-0.001-0.0010.0000.0000.0000.000
174A183TYR00.000-0.01237.278-0.001-0.0010.0000.0000.0000.000
175A184ALA0-0.0100.00141.882-0.003-0.0030.0000.0000.0000.000
176A185ARG10.8550.92142.9600.0380.0380.0000.0000.0000.000
177A186PHE00.0100.00941.1060.0000.0000.0000.0000.0000.000
178A187ALA00.0520.02539.070-0.001-0.0010.0000.0000.0000.000
179A188ARG10.9380.97739.9850.0590.0590.0000.0000.0000.000
180A189GLN0-0.070-0.02742.6610.0010.0010.0000.0000.0000.000
181A190ASN0-0.060-0.01941.4260.0020.0020.0000.0000.0000.000
182A191HIS00.0330.00336.242-0.002-0.0020.0000.0000.0000.000
183A192GLY00.0210.01635.1590.0010.0010.0000.0000.0000.000
184A193ALA00.0260.03434.408-0.005-0.0050.0000.0000.0000.000
185A194LEU0-0.0020.00431.016-0.003-0.0030.0000.0000.0000.000
186A195ILE0-0.018-0.01534.6740.0080.0080.0000.0000.0000.000
187A196ARG10.8150.91134.9000.0640.0640.0000.0000.0000.000
188A197SER0-0.0010.00333.4160.0040.0040.0000.0000.0000.000
189A198ALA00.018-0.01835.9010.0000.0000.0000.0000.0000.000
190A199PHE00.0780.03027.8670.0000.0000.0000.0000.0000.000
191A200ASN00.0060.00030.4620.0000.0000.0000.0000.0000.000
192A201TRP00.016-0.00732.8930.0000.0000.0000.0000.0000.000
193A202GLU-1-0.868-0.92432.721-0.051-0.0510.0000.0000.0000.000
194A203GLU-1-0.902-0.96128.299-0.078-0.0780.0000.0000.0000.000
195A204TYR0-0.133-0.08431.4220.0010.0010.0000.0000.0000.000
196A205TRP0-0.007-0.02534.0650.0010.0010.0000.0000.0000.000
197A206ARG10.9280.98626.6050.0690.0690.0000.0000.0000.000
198A207PHE0-0.108-0.06727.586-0.001-0.0010.0000.0000.0000.000
199A208GLU-1-0.798-0.89933.035-0.043-0.0430.0000.0000.0000.000
200A209ASN00.0530.04336.732-0.001-0.0010.0000.0000.0000.000
201A210GLU-1-0.890-0.96037.939-0.038-0.0380.0000.0000.0000.000
202A211GLU-1-0.958-0.97541.107-0.025-0.0250.0000.0000.0000.000
203A212GLU-1-1.018-0.99542.850-0.022-0.0220.0000.0000.0000.000
204A213ARG10.7700.87439.7670.0330.0330.0000.0000.0000.000
205A214THR0-0.012-0.00644.8290.0010.0010.0000.0000.0000.000
206A215ALA00.0310.00846.248-0.002-0.0020.0000.0000.0000.000
207A216ALA0-0.069-0.02347.8680.0020.0020.0000.0000.0000.000
208A217VAL00.0240.00949.365-0.002-0.0020.0000.0000.0000.000
209A218TYR0-0.062-0.09651.7900.0020.0020.0000.0000.0000.000
210A219TYR0-0.034-0.05253.207-0.001-0.0010.0000.0000.0000.000
211A220GLY00.0540.02156.6370.0010.0010.0000.0000.0000.000
212A221ALA0-0.021-0.02158.7880.0010.0010.0000.0000.0000.000
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