FMODB

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

Last updated: 2025-07-23

All entries: 44592

Number of unique PDB entries: 7794

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FMODB ID: VVQJ1

Calculation Name: 4X0R-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4X0R

Chain ID: B

ChEMBL ID:

UniProt ID: P20592

Base Structure: X-ray

Registration Date: 2025-07-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None


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 425
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -2548128.645691
FMO2-HF: Nuclear repulsion 2457694.870924
FMO2-HF: Total energy -90433.774767
FMO2-MP2: Total energy -90694.845676


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:3:GLU)


Summations of interaction energy for fragment #1(B:3:GLU)
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.
0.6393.2534.123-3.024-3.713-0.027
Interaction energy analysis for fragmet #1(B:3:GLU)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.162 / q_NPA : 0.038
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].
4B4ALA0-0.0910.0974.2570.2940.4630.000-0.067-0.1030.000
5B5ASP0-0.011-0.1323.131-1.3310.0560.039-0.690-0.7360.002
6B5ASP-1-0.912-0.8052.278-4.333-3.6624.086-2.121-2.636-0.029
7B6LYS00.077-0.1144.1900.3120.530-0.001-0.079-0.1380.000
8B6LYS10.7870.9914.2574.5144.683-0.001-0.067-0.1000.000
9B7MET00.054-0.1005.7180.2870.2870.0000.0000.0000.000
10B7MET0-0.0460.1077.9330.0440.0440.0000.0000.0000.000
11B8PHE00.071-0.0827.3990.2170.2170.0000.0000.0000.000
12B8PHE0-0.0750.1007.2010.0080.0080.0000.0000.0000.000
13B9PHE00.071-0.0929.0770.0850.0850.0000.0000.0000.000
14B9PHE0-0.0740.08710.4330.0120.0120.0000.0000.0000.000
15B10LEU00.055-0.12111.3690.0710.0710.0000.0000.0000.000
16B10LEU0-0.0380.11812.2150.0170.0170.0000.0000.0000.000
17B11ILE00.076-0.08312.8640.0810.0810.0000.0000.0000.000
18B11ILE0-0.0570.09911.6220.0010.0010.0000.0000.0000.000
19B12GLU00.076-0.10814.1720.0650.0650.0000.0000.0000.000
20B12GLU-1-0.865-0.77214.126-0.459-0.4590.0000.0000.0000.000
21B13LYS00.060-0.10815.6330.0430.0430.0000.0000.0000.000
22B13LYS10.6931.00015.9550.2570.2570.0000.0000.0000.000
23B14ILE00.122-0.08917.3260.0380.0380.0000.0000.0000.000
24B14ILE0-0.1040.11017.1080.0040.0040.0000.0000.0000.000
25B15LYS00.079-0.11118.5220.0370.0370.0000.0000.0000.000
26B15LYS10.7380.98317.4420.3870.3870.0000.0000.0000.000
27B16MET00.092-0.07820.1210.0250.0250.0000.0000.0000.000
28B16MET0-0.1010.08719.898-0.002-0.0020.0000.0000.0000.000
29B17PHE00.071-0.09021.6170.0190.0190.0000.0000.0000.000
30B17PHE0-0.0880.08522.1030.0030.0030.0000.0000.0000.000
31B18ASN00.139-0.06222.9780.0200.0200.0000.0000.0000.000
32B18ASN0-0.1130.04723.1230.0040.0040.0000.0000.0000.000
33B19GLN00.151-0.06524.4120.0170.0170.0000.0000.0000.000
34B19GLN0-0.1340.05722.8200.0060.0060.0000.0000.0000.000
35B20ASP00.069-0.07526.0980.0110.0110.0000.0000.0000.000
36B20ASP-1-0.903-0.81026.582-0.174-0.1740.0000.0000.0000.000
37B21ILE00.081-0.08927.5460.0110.0110.0000.0000.0000.000
38B21ILE0-0.1220.08427.4560.0010.0010.0000.0000.0000.000
39B22GLU00.126-0.10128.7770.0130.0130.0000.0000.0000.000
40B22GLU-1-0.835-0.72729.094-0.116-0.1160.0000.0000.0000.000
41B23LYS00.109-0.08330.3470.0090.0090.0000.0000.0000.000
42B23LYS10.7781.02927.9730.1620.1620.0000.0000.0000.000
43B24LEU00.056-0.10632.1790.0060.0060.0000.0000.0000.000
44B24LEU0-0.1260.07731.9700.0020.0020.0000.0000.0000.000
45B25VAL00.062-0.10633.5210.0090.0090.0000.0000.0000.000
46B25VAL0-0.0800.11833.0970.0000.0000.0000.0000.0000.000
47B26GLU00.029-0.13234.6830.0090.0090.0000.0000.0000.000
48B26GLU-1-0.982-0.82833.691-0.115-0.1150.0000.0000.0000.000
49B27GLY0-0.039-0.13036.4870.0030.0030.0000.0000.0000.000
50B28GLU00.021-0.04535.3290.0060.0060.0000.0000.0000.000
51B28GLU-1-0.889-0.78434.541-0.108-0.1080.0000.0000.0000.000
52B29GLU00.056-0.08433.390-0.010-0.0100.0000.0000.0000.000
53B29GLU-1-0.839-0.80533.763-0.085-0.0850.0000.0000.0000.000
54B30VAL00.072-0.13633.2670.0060.0060.0000.0000.0000.000
55B30VAL0-0.0850.10931.158-0.002-0.0020.0000.0000.0000.000
56B31VAL00.024-0.12233.952-0.004-0.0040.0000.0000.0000.000
57B31VAL0-0.0610.09736.4250.0010.0010.0000.0000.0000.000
58B32ARG00.125-0.06436.452-0.004-0.0040.0000.0000.0000.000
59B32ARG10.7020.94036.7130.0780.0780.0000.0000.0000.000
60B33GLU00.077-0.10938.5560.0000.0000.0000.0000.0000.000
61B33GLU-1-0.935-0.81341.255-0.069-0.0690.0000.0000.0000.000
62B34ASN00.027-0.05241.4280.0030.0030.0000.0000.0000.000
63B34ASN0-0.1490.03742.1820.0030.0030.0000.0000.0000.000
64B35GLU00.122-0.09640.6610.0030.0030.0000.0000.0000.000
65B35GLU-1-0.888-0.80137.324-0.082-0.0820.0000.0000.0000.000
66B36THR00.065-0.05541.528-0.001-0.0010.0000.0000.0000.000
67B36THR0-0.0480.05743.3050.0000.0000.0000.0000.0000.000
68B37ARG00.127-0.06839.2490.0000.0000.0000.0000.0000.000
69B37ARG10.6901.00136.6320.0980.0980.0000.0000.0000.000
70B38LEU00.077-0.15638.4260.0060.0060.0000.0000.0000.000
71B38LEU0-0.0580.13036.4900.0000.0000.0000.0000.0000.000
72B39TYR00.118-0.10539.7670.0040.0040.0000.0000.0000.000
73B39TYR0-0.1370.07838.8280.0020.0020.0000.0000.0000.000
74B40ASN00.053-0.08742.0830.0030.0030.0000.0000.0000.000
75B40ASN0-0.0910.08244.0080.0000.0000.0000.0000.0000.000
76B41LYS00.101-0.08543.0290.0040.0040.0000.0000.0000.000
77B41LYS10.7481.01538.4310.0730.0730.0000.0000.0000.000
78B42ILE00.083-0.09143.7620.0040.0040.0000.0000.0000.000
79B42ILE0-0.0880.11140.7050.0000.0000.0000.0000.0000.000
80B43ARG00.093-0.08345.0290.0030.0030.0000.0000.0000.000
81B43ARG10.8461.03744.4210.0640.0640.0000.0000.0000.000
82B44GLU00.037-0.11247.7990.0020.0020.0000.0000.0000.000
83B44GLU-1-0.891-0.79949.036-0.045-0.0450.0000.0000.0000.000
84B45ASP00.098-0.10148.6470.0030.0030.0000.0000.0000.000
85B45ASP-1-0.912-0.81548.059-0.040-0.0400.0000.0000.0000.000
86B46PHE00.090-0.09849.1020.0030.0030.0000.0000.0000.000
87B46PHE0-0.0700.08645.2730.0000.0000.0000.0000.0000.000
88B47LYS00.103-0.09250.5710.0020.0020.0000.0000.0000.000
89B47LYS10.7340.99451.4490.0440.0440.0000.0000.0000.000
90B48ASN00.099-0.06753.0370.0020.0020.0000.0000.0000.000
91B48ASN0-0.1160.07553.2490.0010.0010.0000.0000.0000.000
92B49TRP00.093-0.08853.3950.0020.0020.0000.0000.0000.000
93B49TRP0-0.0600.08452.8300.0010.0010.0000.0000.0000.000
94B50VAL00.084-0.10854.7570.0020.0020.0000.0000.0000.000
95B50VAL0-0.0910.11454.3020.0000.0000.0000.0000.0000.000
96B51GLY00.023-0.10056.7290.0010.0010.0000.0000.0000.000
97B52ILE00.0790.00058.2500.0020.0020.0000.0000.0000.000
98B52ILE0-0.0590.12156.3340.0000.0000.0000.0000.0000.000
99B53LEU00.127-0.10658.7380.0020.0020.0000.0000.0000.000
100B53LEU0-0.1510.12157.3030.0000.0000.0000.0000.0000.000
101B54ALA00.131-0.10260.1270.0010.0010.0000.0000.0000.000
102B54ALA0-0.0730.10961.5870.0000.0000.0000.0000.0000.000
103B55THR0-0.024-0.11762.6720.0010.0010.0000.0000.0000.000
104B55THR0-0.0810.05062.7390.0000.0000.0000.0000.0000.000
105B56ASN00.054-0.08263.4010.0010.0010.0000.0000.0000.000
106B56ASN0-0.0670.09661.9990.0010.0010.0000.0000.0000.000
107B57THR00.101-0.07064.2180.0010.0010.0000.0000.0000.000
108B57THR0-0.0340.07763.7650.0000.0000.0000.0000.0000.000
109B58GLN00.090-0.09465.7900.0010.0010.0000.0000.0000.000
110B58GLN0-0.0480.12267.923-0.001-0.0010.0000.0000.0000.000
111B59LYS00.113-0.08468.1010.0010.0010.0000.0000.0000.000
112B59LYS10.7661.03865.8710.0220.0220.0000.0000.0000.000
113B60VAL00.015-0.13768.7440.0010.0010.0000.0000.0000.000
114B60VAL0-0.0450.12067.6560.0000.0000.0000.0000.0000.000
115B61LYS00.107-0.08170.0090.0010.0010.0000.0000.0000.000
116B61LYS10.8111.02668.7080.0240.0240.0000.0000.0000.000
117B62ASN00.105-0.04571.7840.0000.0000.0000.0000.0000.000
118B62ASN0-0.1000.06073.5500.0000.0000.0000.0000.0000.000
119B63ILE00.091-0.06973.5580.0010.0010.0000.0000.0000.000
120B63ILE0-0.1020.08473.0310.0000.0000.0000.0000.0000.000
121B64ILE00.076-0.09273.9560.0010.0010.0000.0000.0000.000
122B64ILE0-0.0740.08672.6410.0000.0000.0000.0000.0000.000
123B65HIS00.119-0.07075.4380.0000.0000.0000.0000.0000.000
124B65HIS0-0.1170.06276.584-0.001-0.0010.0000.0000.0000.000
125B66GLU00.083-0.10977.7800.0000.0000.0000.0000.0000.000
126B66GLU-1-1.012-0.86678.659-0.016-0.0160.0000.0000.0000.000
127B67GLU00.018-0.09978.6170.0010.0010.0000.0000.0000.000
128B67GLU-1-0.882-0.80877.484-0.014-0.0140.0000.0000.0000.000
129B68VAL00.077-0.08479.3690.0010.0010.0000.0000.0000.000
130B68VAL0-0.0670.09878.4080.0000.0000.0000.0000.0000.000
131B69GLU00.155-0.11480.9600.0000.0000.0000.0000.0000.000
132B69GLU-1-0.900-0.76682.449-0.016-0.0160.0000.0000.0000.000
133B70LYS00.084-0.09383.1530.0000.0000.0000.0000.0000.000
134B70LYS10.7020.99181.0940.0140.0140.0000.0000.0000.000
135B71TYR00.058-0.09483.7760.0010.0010.0000.0000.0000.000
136B71TYR0-0.1270.05080.2960.0000.0000.0000.0000.0000.000
137B72GLU00.114-0.09385.1930.0010.0010.0000.0000.0000.000
138B72GLU-1-0.950-0.84184.389-0.015-0.0150.0000.0000.0000.000
139B73LYS00.049-0.09987.0490.0000.0000.0000.0000.0000.000
140B73LYS10.7820.99685.7930.0140.0140.0000.0000.0000.000
141B74GLN00.036-0.10088.4420.0000.0000.0000.0000.0000.000
142B74GLN0-0.1230.05386.8720.0000.0000.0000.0000.0000.000
143B75ALA00.075-0.07889.2550.0000.0000.0000.0000.0000.000
144B75ALA0-0.1060.08588.7890.0000.0000.0000.0000.0000.000
145B76ALA0-0.132-0.14490.7150.0000.0000.0000.0000.0000.000
146B76ALA00.0470.02792.1250.0000.0000.0000.0000.0000.000
147B87LYS00.1640.03576.2610.0000.0000.0000.0000.0000.000
148B87LYS10.7670.99673.8180.0140.0140.0000.0000.0000.000
149B88THR0-0.031-0.10175.1180.0000.0000.0000.0000.0000.000
150B88THR00.0250.07877.0890.0000.0000.0000.0000.0000.000
151B89PHE00.098-0.08474.3370.0000.0000.0000.0000.0000.000
152B89PHE0-0.0430.11074.0480.0000.0000.0000.0000.0000.000
153B90GLU00.105-0.10071.058-0.001-0.0010.0000.0000.0000.000
154B90GLU-1-0.846-0.76471.199-0.016-0.0160.0000.0000.0000.000
155B91ILE00.046-0.08170.004-0.001-0.0010.0000.0000.0000.000
156B91ILE0-0.0880.10571.7840.0000.0000.0000.0000.0000.000
157B92ILE00.141-0.07770.0080.0000.0000.0000.0000.0000.000
158B92ILE0-0.0810.10071.0430.0000.0000.0000.0000.0000.000
159B93VAL00.045-0.12468.047-0.001-0.0010.0000.0000.0000.000
160B93VAL0-0.0640.11866.6430.0000.0000.0000.0000.0000.000
161B94HIS00.119-0.06765.871-0.001-0.0010.0000.0000.0000.000
162B94HIS0-0.0990.07764.9240.0000.0000.0000.0000.0000.000
163B95GLN00.105-0.08965.011-0.001-0.0010.0000.0000.0000.000
164B95GLN0-0.0790.08467.9550.0000.0000.0000.0000.0000.000
165B96TYR00.072-0.08264.9970.0000.0000.0000.0000.0000.000
166B96TYR0-0.0940.07262.4100.0000.0000.0000.0000.0000.000
167B97ILE00.098-0.08861.807-0.001-0.0010.0000.0000.0000.000
168B97ILE0-0.1310.08960.3350.0000.0000.0000.0000.0000.000
169B98GLN00.104-0.08960.559-0.001-0.0010.0000.0000.0000.000
170B98GLN0-0.0700.10160.0230.0000.0000.0000.0000.0000.000
171B99GLN00.034-0.09160.4570.0000.0000.0000.0000.0000.000
172B99GLN0-0.1150.06963.2890.0010.0010.0000.0000.0000.000
173B100LEU00.042-0.12358.9280.0000.0000.0000.0000.0000.000
174B100LEU0-0.0780.10258.3360.0000.0000.0000.0000.0000.000
175B101VAL00.093-0.09556.000-0.002-0.0020.0000.0000.0000.000
176B101VAL0-0.0880.10055.2740.0000.0000.0000.0000.0000.000
177B102GLU00.137-0.07854.722-0.002-0.0020.0000.0000.0000.000
178B102GLU-1-0.991-0.84155.134-0.022-0.0220.0000.0000.0000.000
179B103PRO0-0.028-0.14054.247-0.001-0.0010.0000.0000.0000.000
180B104ALA00.1140.01552.543-0.002-0.0020.0000.0000.0000.000
181B104ALA0-0.0860.09752.4860.0000.0000.0000.0000.0000.000
182B105LEU00.020-0.13550.164-0.003-0.0030.0000.0000.0000.000
183B105LEU0-0.0470.13350.1760.0000.0000.0000.0000.0000.000
184B106SER00.099-0.06549.395-0.001-0.0010.0000.0000.0000.000
185B106SER0-0.0340.07451.6170.0010.0010.0000.0000.0000.000
186B107MET00.076-0.08749.311-0.001-0.0010.0000.0000.0000.000
187B107MET0-0.1590.09948.492-0.001-0.0010.0000.0000.0000.000
188B108LEU00.058-0.09746.238-0.003-0.0030.0000.0000.0000.000
189B108LEU0-0.1020.09544.0090.0000.0000.0000.0000.0000.000
190B109GLN00.117-0.09244.864-0.003-0.0030.0000.0000.0000.000
191B109GLN0-0.1320.06744.4290.0010.0010.0000.0000.0000.000
192B110LYS00.123-0.08844.520-0.002-0.0020.0000.0000.0000.000
193B110LYS10.8331.07746.7960.0410.0410.0000.0000.0000.000
194B111ALA00.074-0.12643.763-0.002-0.0020.0000.0000.0000.000
195B111ALA0-0.0620.10043.5210.0000.0000.0000.0000.0000.000
196B112MET00.077-0.11140.686-0.005-0.0050.0000.0000.0000.000
197B112MET0-0.1020.11140.0330.0010.0010.0000.0000.0000.000
198B113GLU00.065-0.12939.748-0.004-0.0040.0000.0000.0000.000
199B113GLU-1-0.943-0.80642.765-0.035-0.0350.0000.0000.0000.000
200B114ILE00.068-0.08739.813-0.002-0.0020.0000.0000.0000.000
201B114ILE0-0.1400.07640.8580.0000.0000.0000.0000.0000.000
202B115ILE00.040-0.13437.716-0.004-0.0040.0000.0000.0000.000
203B115ILE0-0.0760.11736.2180.0000.0000.0000.0000.0000.000
204B116GLN00.088-0.08735.677-0.007-0.0070.0000.0000.0000.000
205B116GLN0-0.0890.08935.4560.0030.0030.0000.0000.0000.000
206B117GLN00.108-0.11534.782-0.004-0.0040.0000.0000.0000.000
207B117GLN0-0.1050.09235.3500.0040.0040.0000.0000.0000.000
208B118ALA00.041-0.11334.708-0.003-0.0030.0000.0000.0000.000
209B118ALA0-0.0600.11235.2500.0000.0000.0000.0000.0000.000
210B119PHE00.072-0.10231.484-0.008-0.0080.0000.0000.0000.000
211B119PHE0-0.0550.09731.520-0.001-0.0010.0000.0000.0000.000
212B120ILE00.118-0.07730.110-0.010-0.0100.0000.0000.0000.000
213B120ILE0-0.1110.08831.4620.0010.0010.0000.0000.0000.000
214B121ASN00.065-0.09730.102-0.004-0.0040.0000.0000.0000.000
215B121ASN0-0.0790.08832.7200.0040.0040.0000.0000.0000.000
216B122VAL00.093-0.09828.852-0.004-0.0040.0000.0000.0000.000
217B122VAL0-0.0680.12427.221-0.001-0.0010.0000.0000.0000.000
218B123ALA00.137-0.09225.844-0.018-0.0180.0000.0000.0000.000
219B123ALA0-0.0750.10126.5120.0020.0020.0000.0000.0000.000
220B124LYS00.038-0.10525.381-0.011-0.0110.0000.0000.0000.000
221B124LYS10.8401.04528.5880.0660.0660.0000.0000.0000.000
222B125LYS00.125-0.07526.102-0.002-0.0020.0000.0000.0000.000
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