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: N9LQQ

Calculation Name: 5U1T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5U1T

Chain ID: A

ChEMBL ID:

UniProt ID: Q03018

Base Structure: X-ray

Registration Date: 2023-06-22

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 1499
LigandCharge CYM=-1
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -54146772.309448
FMO2-HF: Nuclear repulsion 53537346.325519
FMO2-HF: Total energy -609425.983929
FMO2-MP2: Total energy -611194.844435


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:73:ASN)


Summations of interaction energy for fragment #1(A:73:ASN)
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.
0.0930000000000023.2480.036-1.486-1.7040.006
Interaction energy analysis for fragmet #1(A:73:ASN)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.001
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].
3A75ILE00.0140.0133.5132.2785.3730.037-1.485-1.6470.006
4A76ASP-1-0.862-0.9425.7421.5591.619-0.001-0.001-0.0570.000
5A77LEU0-0.016-0.0058.514-0.344-0.3440.0000.0000.0000.000
6A78ALA0-0.0030.00612.0730.0620.0620.0000.0000.0000.000
7A79ILE0-0.044-0.02714.970-0.066-0.0660.0000.0000.0000.000
8A80GLU-1-0.928-0.95717.8880.1030.1030.0000.0000.0000.000
9A81ASP-1-0.767-0.85921.1510.1050.1050.0000.0000.0000.000
10A82ILE0-0.054-0.02821.2040.0090.0090.0000.0000.0000.000
11A83THR0-0.014-0.03323.106-0.002-0.0020.0000.0000.0000.000
12A84THR00.0270.00221.177-0.018-0.0180.0000.0000.0000.000
13A85VAL0-0.018-0.01319.065-0.008-0.0080.0000.0000.0000.000
14A86ASP-1-0.784-0.86121.4280.1930.1930.0000.0000.0000.000
15A87HIS00.0320.03824.725-0.001-0.0010.0000.0000.0000.000
16A88SER0-0.027-0.02320.725-0.023-0.0230.0000.0000.0000.000
17A89LEU0-0.042-0.03120.260-0.005-0.0050.0000.0000.0000.000
18A90ASN0-0.034-0.04123.130-0.018-0.0180.0000.0000.0000.000
19A91SER0-0.0450.00624.560-0.017-0.0170.0000.0000.0000.000
20A92ILE0-0.003-0.01519.339-0.014-0.0140.0000.0000.0000.000
21A93TYR0-0.027-0.05523.1700.0010.0010.0000.0000.0000.000
22A94SER0-0.020-0.01125.737-0.004-0.0040.0000.0000.0000.000
23A95LEU00.0060.01024.369-0.006-0.0060.0000.0000.0000.000
24A96LEU0-0.023-0.01821.515-0.006-0.0060.0000.0000.0000.000
25A97LYS10.9030.96826.035-0.076-0.0760.0000.0000.0000.000
26A98SER00.0100.00629.335-0.003-0.0030.0000.0000.0000.000
27A99HIS10.8300.89827.6490.0140.0140.0000.0000.0000.000
28A100HIS00.0950.04029.197-0.004-0.0040.0000.0000.0000.000
29A101MET00.0190.04723.3130.0030.0030.0000.0000.0000.000
30A102TRP00.014-0.01824.7910.0130.0130.0000.0000.0000.000
31A103GLY0-0.0040.00622.8790.0190.0190.0000.0000.0000.000
32A104HIS00.0630.01918.3620.0330.0330.0000.0000.0000.000
33A105ILE00.0350.03920.4680.0170.0170.0000.0000.0000.000
34A106ASN00.0190.02620.9370.0050.0050.0000.0000.0000.000
35A107SER00.0090.00016.0220.0330.0330.0000.0000.0000.000
36A108THR00.003-0.01116.8650.0450.0450.0000.0000.0000.000
37A109VAL00.0630.03619.0610.0390.0390.0000.0000.0000.000
38A110LYS10.9140.96613.691-0.639-0.6390.0000.0000.0000.000
39A111GLN00.004-0.00813.0580.0470.0470.0000.0000.0000.000
40A112HIS00.0660.05116.6060.0450.0450.0000.0000.0000.000
41A113LEU0-0.028-0.02619.6280.0100.0100.0000.0000.0000.000
42A114MET0-0.033-0.01612.965-0.007-0.0070.0000.0000.0000.000
43A115ILE00.0400.01917.1770.0400.0400.0000.0000.0000.000
44A116ILE00.0100.01518.684-0.013-0.0130.0000.0000.0000.000
45A117VAL0-0.021-0.01317.972-0.016-0.0160.0000.0000.0000.000
46A118LYS10.8860.94611.224-1.350-1.3500.0000.0000.0000.000
47A119LEU00.0340.03518.357-0.025-0.0250.0000.0000.0000.000
48A120ILE0-0.052-0.02321.649-0.035-0.0350.0000.0000.0000.000
49A121ASN0-0.055-0.03718.326-0.076-0.0760.0000.0000.0000.000
50A122ASN0-0.036-0.01317.694-0.024-0.0240.0000.0000.0000.000
51A123ASN0-0.042-0.02021.898-0.032-0.0320.0000.0000.0000.000
52A124ALA00.0600.04224.037-0.036-0.0360.0000.0000.0000.000
53A125LEU0-0.004-0.02225.9320.0020.0020.0000.0000.0000.000
54A126GLY0-0.026-0.01328.266-0.008-0.0080.0000.0000.0000.000
55A127LEU00.0890.03024.375-0.006-0.0060.0000.0000.0000.000
56A128ALA00.0120.01124.9220.0010.0010.0000.0000.0000.000
57A129SER00.003-0.01026.074-0.004-0.0040.0000.0000.0000.000
58A130SER00.0060.00129.176-0.003-0.0030.0000.0000.0000.000
59A131GLH0-0.037-0.05324.212-0.003-0.0030.0000.0000.0000.000
60A132ILE0-0.0030.00626.6240.0000.0000.0000.0000.0000.000
61A133ILE0-0.019-0.01427.836-0.007-0.0070.0000.0000.0000.000
62A134PHE0-0.0140.01425.167-0.008-0.0080.0000.0000.0000.000
63A135LEU00.0160.01223.344-0.008-0.0080.0000.0000.0000.000
64A136PHE0-0.040-0.01726.920-0.010-0.0100.0000.0000.0000.000
65A137ASN00.0450.02130.034-0.006-0.0060.0000.0000.0000.000
66A138GLU-1-0.821-0.87827.8250.0970.0970.0000.0000.0000.000
67A139THR0-0.063-0.03726.125-0.003-0.0030.0000.0000.0000.000
68A140ASN0-0.044-0.02729.528-0.001-0.0010.0000.0000.0000.000
69A141LEU00.0030.00333.082-0.005-0.0050.0000.0000.0000.000
70A142PHE0-0.019-0.01936.640-0.003-0.0030.0000.0000.0000.000
71A143GLN0-0.028-0.00734.3120.0050.0050.0000.0000.0000.000
72A144ALA0-0.042-0.03234.415-0.001-0.0010.0000.0000.0000.000
73A145HIS00.0280.00636.0240.0040.0040.0000.0000.0000.000
74A146SER00.0290.00436.7760.0000.0000.0000.0000.0000.000
75A147LEU00.0460.00731.3910.0040.0040.0000.0000.0000.000
76A148LYS10.9701.00035.124-0.109-0.1090.0000.0000.0000.000
77A149ASN0-0.024-0.00737.006-0.001-0.0010.0000.0000.0000.000
78A150ILE00.0350.03031.0530.0000.0000.0000.0000.0000.000
79A151LEU00.0100.00433.6810.0020.0020.0000.0000.0000.000
80A152LEU0-0.0130.00435.7750.0010.0010.0000.0000.0000.000
81A153ALA0-0.0010.02034.709-0.008-0.0080.0000.0000.0000.000
82A154ASP-1-0.751-0.88636.2880.1360.1360.0000.0000.0000.000
83A155PHE0-0.051-0.02231.0770.0060.0060.0000.0000.0000.000
84A156SER0-0.004-0.00233.322-0.013-0.0130.0000.0000.0000.000
85A157THR00.0540.03131.0960.0080.0080.0000.0000.0000.000
86A158TRP0-0.057-0.03329.8990.0080.0080.0000.0000.0000.000
87A159ASN0-0.001-0.01628.5120.0120.0120.0000.0000.0000.000
88A160ASP-1-0.851-0.92728.5690.1950.1950.0000.0000.0000.000
89A161TYR0-0.028-0.00323.4230.0190.0190.0000.0000.0000.000
90A162TYR0-0.047-0.04924.2080.0360.0360.0000.0000.0000.000
91A163LEU0-0.0450.00325.6800.0170.0170.0000.0000.0000.000
92A164SER0-0.032-0.05728.1340.0070.0070.0000.0000.0000.000
93A165ASN00.005-0.01024.1690.0220.0220.0000.0000.0000.000
94A166LEU00.0200.01925.9270.0150.0150.0000.0000.0000.000
95A167LYS10.8020.88627.388-0.181-0.1810.0000.0000.0000.000
96A168ILE0-0.0110.00227.081-0.004-0.0040.0000.0000.0000.000
97A169LEU0-0.0080.00022.8900.0050.0050.0000.0000.0000.000
98A170ALA00.0230.00627.191-0.005-0.0050.0000.0000.0000.000
99A171LEU0-0.013-0.00730.514-0.011-0.0110.0000.0000.0000.000
100A172GLN00.0260.01325.672-0.025-0.0250.0000.0000.0000.000
101A173ILE0-0.015-0.00727.046-0.008-0.0080.0000.0000.0000.000
102A174ILE0-0.0060.00030.254-0.010-0.0100.0000.0000.0000.000
103A175LEU0-0.0010.01431.390-0.011-0.0110.0000.0000.0000.000
104A176LYS10.9030.94727.266-0.326-0.3260.0000.0000.0000.000
105A177ARG10.9000.94631.642-0.194-0.1940.0000.0000.0000.000
106A178LYS10.9130.96333.891-0.204-0.2040.0000.0000.0000.000
107A179LEU0-0.0040.01636.096-0.008-0.0080.0000.0000.0000.000
108A180VAL00.025-0.00637.347-0.002-0.0020.0000.0000.0000.000
109A181ASP-1-0.813-0.89339.5770.1270.1270.0000.0000.0000.000
110A182GLU-1-0.853-0.92840.8690.1300.1300.0000.0000.0000.000
111A183TYR0-0.067-0.05337.4020.0000.0000.0000.0000.0000.000
112A184LEU00.0210.03041.2770.0020.0020.0000.0000.0000.000
113A185PRO00.0820.03443.4280.0030.0030.0000.0000.0000.000
114A186HIS00.020-0.00240.9590.0000.0000.0000.0000.0000.000
115A187ILE0-0.038-0.00738.0630.0060.0060.0000.0000.0000.000
116A188LEU0-0.0040.00140.3580.0040.0040.0000.0000.0000.000
117A189GLU-1-0.753-0.86143.1820.1160.1160.0000.0000.0000.000
118A190LEU0-0.027-0.02535.8740.0000.0000.0000.0000.0000.000
119A191PHE0-0.026-0.02735.2970.0040.0040.0000.0000.0000.000
120A192SER0-0.035-0.00540.631-0.002-0.0020.0000.0000.0000.000
121A193HIS10.8260.92442.971-0.115-0.1150.0000.0000.0000.000
122A194ASP-1-0.684-0.82338.5400.1570.1570.0000.0000.0000.000
123A195LYS10.9220.96638.410-0.119-0.1190.0000.0000.0000.000
124A196ARG10.7020.83339.427-0.111-0.1110.0000.0000.0000.000
125A197TYR0-0.039-0.03437.3710.0040.0040.0000.0000.0000.000
126A198LEU00.0460.00832.4640.0110.0110.0000.0000.0000.000
127A199LEU0-0.074-0.02433.8890.0120.0120.0000.0000.0000.000
128A200LYS10.8570.94134.375-0.153-0.1530.0000.0000.0000.000
129A201ASP-1-0.762-0.85928.0190.2760.2760.0000.0000.0000.000
130A202PRO00.0070.00929.6810.0060.0060.0000.0000.0000.000
131A203ASN0-0.068-0.03125.7550.0100.0100.0000.0000.0000.000
132A204LEU0-0.0060.00526.9310.0290.0290.0000.0000.0000.000
133A205LYS10.9320.97322.390-0.420-0.4200.0000.0000.0000.000
134A206ALA00.0660.03027.544-0.005-0.0050.0000.0000.0000.000
135A207HIS00.0320.00626.900-0.022-0.0220.0000.0000.0000.000
136A208ALA0-0.0020.00226.219-0.005-0.0050.0000.0000.0000.000
137A209LEU00.0800.04028.318-0.010-0.0100.0000.0000.0000.000
138A210THR0-0.013-0.01531.323-0.015-0.0150.0000.0000.0000.000
139A211LYS10.9780.98727.873-0.354-0.3540.0000.0000.0000.000
140A212ILE0-0.022-0.01029.525-0.008-0.0080.0000.0000.0000.000
141A213VAL00.0280.02632.727-0.011-0.0110.0000.0000.0000.000
142A214LEU0-0.0200.01635.210-0.010-0.0100.0000.0000.0000.000
143A215SER0-0.061-0.04833.722-0.006-0.0060.0000.0000.0000.000
144A216PHE00.0520.00833.733-0.006-0.0060.0000.0000.0000.000
145A217PHE0-0.017-0.00637.944-0.009-0.0090.0000.0000.0000.000
146A218SER0-0.053-0.03338.061-0.012-0.0120.0000.0000.0000.000
147A219VAL0-0.008-0.00936.893-0.008-0.0080.0000.0000.0000.000
148A220THR0-0.0250.00340.080-0.007-0.0070.0000.0000.0000.000
149A221THR0-0.011-0.01042.691-0.003-0.0030.0000.0000.0000.000
150A222SER00.0120.00845.777-0.007-0.0070.0000.0000.0000.000
151A223CYS0-0.0380.00345.9270.0060.0060.0000.0000.0000.000
152A224LYS10.8530.92943.231-0.137-0.1370.0000.0000.0000.000
153A225VAL00.0560.03645.3530.0070.0070.0000.0000.0000.000
154A226LEU00.0150.03145.8630.0030.0030.0000.0000.0000.000
155A227PHE00.002-0.00539.6720.0060.0060.0000.0000.0000.000
156A228GLY00.020-0.00342.0300.0070.0070.0000.0000.0000.000
157A229LEU00.0270.00443.4520.0050.0050.0000.0000.0000.000
158A230LYS10.8200.91039.659-0.147-0.1470.0000.0000.0000.000
159A231PHE0-0.016-0.01936.1780.0090.0090.0000.0000.0000.000
160A232LEU00.0210.01339.5220.0080.0080.0000.0000.0000.000
161A233GLN00.0570.04041.190-0.001-0.0010.0000.0000.0000.000
162A234TYR0-0.048-0.05636.4080.0090.0090.0000.0000.0000.000
163A235ILE0-0.030-0.00536.4350.0100.0100.0000.0000.0000.000
164A236LYS10.8970.97438.097-0.128-0.1280.0000.0000.0000.000
165A237GLN00.0170.00338.286-0.002-0.0020.0000.0000.0000.000
166A238PHE0-0.086-0.06233.8610.0030.0030.0000.0000.0000.000
167A239LYS10.9170.97434.679-0.162-0.1620.0000.0000.0000.000
168A240LEU0-0.037-0.01131.9780.0150.0150.0000.0000.0000.000
169A241PRO00.0320.01533.090-0.013-0.0130.0000.0000.0000.000
170A242PHE00.0910.02835.7250.0110.0110.0000.0000.0000.000
171A243LYS10.9660.97636.304-0.191-0.1910.0000.0000.0000.000
172A244LYS10.8190.93932.568-0.237-0.2370.0000.0000.0000.000
173A245PHE00.0350.01334.6190.0050.0050.0000.0000.0000.000
174A246ILE00.0390.00035.846-0.002-0.0020.0000.0000.0000.000
175A247SER0-0.013-0.00836.396-0.004-0.0040.0000.0000.0000.000
176A248ASN0-0.024-0.01037.608-0.004-0.0040.0000.0000.0000.000
177A249ILE0-0.0020.02540.220-0.008-0.0080.0000.0000.0000.000
178A250THR0-0.009-0.04742.4310.0050.0050.0000.0000.0000.000
179A251VAL0-0.001-0.00642.9270.0020.0020.0000.0000.0000.000
180A252GLU-1-0.809-0.88844.6440.1320.1320.0000.0000.0000.000
181A253CYS0-0.040-0.01947.722-0.006-0.0060.0000.0000.0000.000
182A254PHE0-0.013-0.00741.805-0.002-0.0020.0000.0000.0000.000
183A255SER00.0670.02146.6020.0010.0010.0000.0000.0000.000
184A256LYS11.0021.00448.958-0.099-0.0990.0000.0000.0000.000
185A257ASN0-0.004-0.00747.423-0.007-0.0070.0000.0000.0000.000
186A258LEU0-0.076-0.02945.0970.0000.0000.0000.0000.0000.000
187A259LEU00.002-0.00649.174-0.002-0.0020.0000.0000.0000.000
188A260HIS00.0000.03751.221-0.007-0.0070.0000.0000.0000.000
189A261LYS11.0080.98253.429-0.075-0.0750.0000.0000.0000.000
190A262ASN00.0240.01151.230-0.001-0.0010.0000.0000.0000.000
191A263TYR0-0.032-0.00945.7480.0040.0040.0000.0000.0000.000
192A264LEU0-0.028-0.00449.9960.0040.0040.0000.0000.0000.000
193A265GLU-1-0.759-0.85852.2440.0860.0860.0000.0000.0000.000
194A266MET0-0.036-0.04350.2210.0070.0070.0000.0000.0000.000
195A267GLY00.012-0.00251.3120.0020.0020.0000.0000.0000.000
196A268PRO00.043-0.00152.120-0.001-0.0010.0000.0000.0000.000
197A269ASN0-0.029-0.01048.633-0.002-0.0020.0000.0000.0000.000
198A270LYS10.9320.95050.806-0.083-0.0830.0000.0000.0000.000
199A271ILE0-0.012-0.00652.2590.0010.0010.0000.0000.0000.000
200A272TYR0-0.015-0.00346.386-0.001-0.0010.0000.0000.0000.000
201A273LEU00.012-0.00649.9470.0030.0030.0000.0000.0000.000
202A274ASN00.0750.02650.6970.0040.0040.0000.0000.0000.000
203A275SER00.0440.04747.5370.0040.0040.0000.0000.0000.000
204A276PHE0-0.062-0.05842.8150.0050.0050.0000.0000.0000.000
205A277TYR00.0380.02147.0340.0040.0040.0000.0000.0000.000
206A278LEU00.0490.04749.5630.0020.0020.0000.0000.0000.000
207A279SER0-0.088-0.05344.4150.0020.0020.0000.0000.0000.000
208A280TYR0-0.0270.00245.5020.0040.0040.0000.0000.0000.000
209A281SER0-0.042-0.03046.744-0.001-0.0010.0000.0000.0000.000
210A282MET00.0000.00446.7680.0000.0000.0000.0000.0000.000
211A283LEU0-0.039-0.00241.7870.0010.0010.0000.0000.0000.000
212A284TYR0-0.060-0.06242.8980.0040.0040.0000.0000.0000.000
213A285ASP-1-0.741-0.86148.6350.0940.0940.0000.0000.0000.000
214A286GLY0-0.0140.00651.2970.0010.0010.0000.0000.0000.000
215A287LEU0-0.077-0.05448.0090.0050.0050.0000.0000.0000.000
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217A289LYS10.7090.86051.064-0.094-0.0940.0000.0000.0000.000
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