FMODB

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

Last updated: 2025-04-23

All entries: 37539

Number of unique PDB entries: 7791

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FMODB ID: 17RNZ

Calculation Name: 4IQH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IQH

Chain ID: A

ChEMBL ID:

UniProt ID: O75923

Base Structure: X-ray

Registration Date: 2023-09-20

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 128
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -1057190.846291
FMO2-HF: Nuclear repulsion 1008110.678305
FMO2-HF: Total energy -49080.167985
FMO2-MP2: Total energy -49224.807298


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:ILE)


Summations of interaction energy for fragment #1(A:-1:ILE)
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.
-1.0172.123.225-2.273-4.090.001
Interaction energy analysis for fragmet #1(A:-1:ILE)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.026
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].
3A1HIS10.8690.9242.661-1.2321.7393.227-2.261-3.9370.001
4A2MET00.0020.0074.8400.0960.178-0.001-0.008-0.0730.000
5A3LEU00.0160.0208.3830.0850.0850.0000.0000.0000.000
6A4ALA00.0240.00711.353-0.016-0.0160.0000.0000.0000.000
7A5CYS0-0.065-0.03713.1310.0430.0430.0000.0000.0000.000
8A6LEU00.0460.03516.820-0.002-0.0020.0000.0000.0000.000
9A7LEU0-0.005-0.00919.4470.0100.0100.0000.0000.0000.000
10A8VAL00.0250.01422.9720.0090.0090.0000.0000.0000.000
11A9ARG10.9010.93625.1370.0810.0810.0000.0000.0000.000
12A10ALA00.0170.01828.267-0.007-0.0070.0000.0000.0000.000
13A11SER0-0.030-0.02931.0310.0060.0060.0000.0000.0000.000
14A12ASN0-0.051-0.03234.5530.0000.0000.0000.0000.0000.000
15A13LEU00.0090.01533.462-0.001-0.0010.0000.0000.0000.000
16A14PRO00.0480.03337.5040.0040.0040.0000.0000.0000.000
17A15SER00.030-0.00540.192-0.002-0.0020.0000.0000.0000.000
18A16ALA0-0.016-0.00542.9450.0020.0020.0000.0000.0000.000
19A17LYS10.8340.89145.8260.0420.0420.0000.0000.0000.000
20A18LYS10.9400.95645.7580.0460.0460.0000.0000.0000.000
21A19ASP-1-0.768-0.84547.210-0.040-0.0400.0000.0000.0000.000
22A20ARG10.7910.87144.0720.0520.0520.0000.0000.0000.000
23A21ARG10.8620.89240.9130.0500.0500.0000.0000.0000.000
24A22SER0-0.0090.01138.686-0.003-0.0030.0000.0000.0000.000
25A23ASP-1-0.745-0.85037.067-0.056-0.0560.0000.0000.0000.000
26A24PRO00.0200.01033.401-0.004-0.0040.0000.0000.0000.000
27A25VAL0-0.034-0.01229.955-0.001-0.0010.0000.0000.0000.000
28A26ALA00.0530.03527.2740.0010.0010.0000.0000.0000.000
29A27SER0-0.066-0.05325.830-0.003-0.0030.0000.0000.0000.000
30A28LEU00.0220.03121.0020.0060.0060.0000.0000.0000.000
31A29THR00.001-0.00721.519-0.003-0.0030.0000.0000.0000.000
32A30PHE00.0820.04413.8440.0120.0120.0000.0000.0000.000
33A31ARG10.8260.89813.6020.4180.4180.0000.0000.0000.000
34A32GLY00.0260.02518.998-0.016-0.0160.0000.0000.0000.000
35A33VAL0-0.022-0.00316.8040.0170.0170.0000.0000.0000.000
36A34LYS10.9030.94119.8400.1720.1720.0000.0000.0000.000
37A35LYS10.8830.96115.8730.3620.3620.0000.0000.0000.000
38A36ARG10.9010.92922.3330.1470.1470.0000.0000.0000.000
39A37THR00.0310.03624.407-0.008-0.0080.0000.0000.0000.000
40A38LYS10.9220.94826.0970.1100.1100.0000.0000.0000.000
41A39VAL0-0.054-0.01828.882-0.002-0.0020.0000.0000.0000.000
42A40ILE00.0220.02630.3070.0060.0060.0000.0000.0000.000
43A41LYS10.8390.89433.5900.0610.0610.0000.0000.0000.000
44A42ASN00.0220.00537.4360.0020.0020.0000.0000.0000.000
45A43SER00.0220.01536.4620.0010.0010.0000.0000.0000.000
46A44VAL00.0310.01737.611-0.002-0.0020.0000.0000.0000.000
47A45ASN00.0030.02035.126-0.004-0.0040.0000.0000.0000.000
48A46PRO0-0.0070.02131.5930.0030.0030.0000.0000.0000.000
49A47VAL00.040-0.00829.128-0.004-0.0040.0000.0000.0000.000
50A48TRP0-0.007-0.01326.2320.0030.0030.0000.0000.0000.000
51A49ASN00.0080.00024.153-0.001-0.0010.0000.0000.0000.000
52A50GLU-1-0.783-0.87322.407-0.123-0.1230.0000.0000.0000.000
53A51GLY00.0260.01518.168-0.004-0.0040.0000.0000.0000.000
54A52PHE0-0.067-0.04517.2060.0020.0020.0000.0000.0000.000
55A53GLU-1-0.847-0.92711.056-0.477-0.4770.0000.0000.0000.000
56A54TRP0-0.096-0.08112.6050.0410.0410.0000.0000.0000.000
57A55ASP-1-0.808-0.9088.756-1.370-1.3700.0000.0000.0000.000
58A56LEU0-0.023-0.0157.8910.1770.1770.0000.0000.0000.000
59A57LYS10.8910.9589.6150.6690.6690.0000.0000.0000.000
60A58GLY00.0210.0168.8850.0720.0720.0000.0000.0000.000
61A59ILE0-0.020-0.0049.8320.1350.1350.0000.0000.0000.000
62A60PRO00.0300.01610.388-0.021-0.0210.0000.0000.0000.000
63A61LEU00.0190.02711.4950.0450.0450.0000.0000.0000.000
64A62ASP-1-0.739-0.84613.725-0.263-0.2630.0000.0000.0000.000
65A63GLN00.0380.00117.1550.0160.0160.0000.0000.0000.000
66A64GLY00.0010.00920.4580.0200.0200.0000.0000.0000.000
67A65SER0-0.065-0.04417.584-0.009-0.0090.0000.0000.0000.000
68A66GLU-1-0.885-0.94819.659-0.160-0.1600.0000.0000.0000.000
69A67LEU0-0.021-0.01018.686-0.022-0.0220.0000.0000.0000.000
70A68HIS0-0.051-0.02421.1090.0130.0130.0000.0000.0000.000
71A69VAL0-0.009-0.01423.610-0.008-0.0080.0000.0000.0000.000
72A70VAL0-0.029-0.01826.0160.0110.0110.0000.0000.0000.000
73A71VAL00.0190.00529.198-0.004-0.0040.0000.0000.0000.000
74A72LYS10.8740.91831.6780.0980.0980.0000.0000.0000.000
75A73ASP-1-0.726-0.82134.542-0.064-0.0640.0000.0000.0000.000
76A74HIS0-0.041-0.03935.3020.0010.0010.0000.0000.0000.000
77A75GLU-1-0.780-0.86237.070-0.053-0.0530.0000.0000.0000.000
78A76THR00.0020.00038.831-0.001-0.0010.0000.0000.0000.000
79A77MET00.0400.04240.027-0.002-0.0020.0000.0000.0000.000
80A78GLY00.0520.02339.5660.0010.0010.0000.0000.0000.000
81A79ARG10.8400.91038.4070.0560.0560.0000.0000.0000.000
82A80ASN00.0390.02235.1060.0040.0040.0000.0000.0000.000
83A81ARG10.8690.91937.5340.0600.0600.0000.0000.0000.000
84A82PHE0-0.044-0.02333.682-0.002-0.0020.0000.0000.0000.000
85A83LEU0-0.037-0.00535.5960.0050.0050.0000.0000.0000.000
86A84GLY00.0560.02134.6740.0040.0040.0000.0000.0000.000
87A85GLU-1-0.876-0.91130.239-0.127-0.1270.0000.0000.0000.000
88A86ALA00.0570.02427.9440.0070.0070.0000.0000.0000.000
89A87LYS10.8490.93725.8500.1310.1310.0000.0000.0000.000
90A88VAL00.0080.01221.7010.0100.0100.0000.0000.0000.000
91A89PRO00.0330.02322.043-0.020-0.0200.0000.0000.0000.000
92A90LEU00.006-0.01916.347-0.001-0.0010.0000.0000.0000.000
93A91ARG10.8880.93617.8720.1390.1390.0000.0000.0000.000
94A92GLU-1-0.885-0.95318.933-0.136-0.1360.0000.0000.0000.000
95A93VAL0-0.068-0.02413.8150.0070.0070.0000.0000.0000.000
96A94LEU0-0.046-0.03013.290-0.017-0.0170.0000.0000.0000.000
97A95ALA0-0.0180.00615.5940.0120.0120.0000.0000.0000.000
98A96THR00.0120.00716.9260.0230.0230.0000.0000.0000.000
99A97PRO00.041-0.00114.200-0.021-0.0210.0000.0000.0000.000
100A98SER0-0.0110.01013.948-0.003-0.0030.0000.0000.0000.000
101A99LEU0-0.0270.0168.883-0.020-0.0200.0000.0000.0000.000
102A100SER0-0.015-0.04712.743-0.038-0.0380.0000.0000.0000.000
103A101ALA00.0350.04215.4850.0210.0210.0000.0000.0000.000
104A102SER0-0.034-0.03819.164-0.005-0.0050.0000.0000.0000.000
105A103PHE00.0220.01520.0710.0060.0060.0000.0000.0000.000
106A104ASN00.0400.01024.8740.0010.0010.0000.0000.0000.000
107A105ALA00.0210.03127.1530.0040.0040.0000.0000.0000.000
108A106PRO00.0440.01529.0890.0030.0030.0000.0000.0000.000
109A107LEU0-0.035-0.01230.205-0.006-0.0060.0000.0000.0000.000
110A108LEU0-0.0090.01633.0700.0070.0070.0000.0000.0000.000
111A109ASP-1-0.746-0.89135.083-0.079-0.0790.0000.0000.0000.000
112A110THR0-0.059-0.03836.243-0.004-0.0040.0000.0000.0000.000
113A111LYS10.9630.96737.0730.0610.0610.0000.0000.0000.000
114A112LYS10.8160.91133.5250.0980.0980.0000.0000.0000.000
115A113GLN00.0280.01537.2090.0010.0010.0000.0000.0000.000
116A114PRO00.001-0.01137.191-0.003-0.0030.0000.0000.0000.000
117A115THR0-0.035-0.03836.4810.0050.0050.0000.0000.0000.000
118A116GLY00.0060.01738.5520.0030.0030.0000.0000.0000.000
119A117ALA0-0.0160.01535.3180.0020.0020.0000.0000.0000.000
120A118SER0-0.057-0.03331.943-0.001-0.0010.0000.0000.0000.000
121A119LEU0-0.004-0.01325.9730.0010.0010.0000.0000.0000.000
122A120VAL0-0.026-0.01326.293-0.002-0.0020.0000.0000.0000.000
123A121LEU0-0.018-0.00721.121-0.001-0.0010.0000.0000.0000.000
124A122GLN00.0280.01618.8900.0070.0070.0000.0000.0000.000
125A123VAL0-0.007-0.00715.655-0.014-0.0140.0000.0000.0000.000
126A124SER00.0440.02012.2730.0150.0150.0000.0000.0000.000
127A125TYR00.0140.0049.149-0.051-0.0510.0000.0000.0000.000
128A126THR00.0530.0574.547-0.319-0.235-0.001-0.004-0.0800.000