FMO DATABASE

FMODB ID: G8MQ1

Calculation Name: 2HWN-A-Xray547

Preferred Name:

Target Type:

Ligand Name: glycerol

Ligand 3-letter code: GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HWN

Chain ID: A

ChEMBL ID:

UniProt ID: P12368

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	39
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-164532.409409
FMO2-HF: Nuclear repulsion	149072.206504
FMO2-HF: Total energy	-15460.202905
FMO2-MP2: Total energy	-15506.647855

3D Structure Molmil

Snapshot

Ligand structure

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/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:5:ILE)

Summations of interaction energy for fragment #1(A:5: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.
-36.058	-32.024	1.626	-1.907	-3.754	-0.018

Interaction energy analysis for fragmet #1(A:5:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.919

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

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

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].
3	A	7	PRO	0	0.052	0.000	2.577	-4.700	-1.929	0.786	-1.493	-2.065	-0.015
4	A	8	GLY	0	0.047	0.037	5.190	1.844	1.933	-0.001	-0.004	-0.084	0.000
5	A	9	LEU	0	0.004	0.005	2.344	1.353	2.002	0.835	-0.252	-1.232	-0.002
6	A	10	THR	0	0.016	0.000	3.623	0.278	0.785	0.007	-0.158	-0.357	-0.001
7	A	11	GLU	-1	-0.864	-0.937	5.318	-30.675	-30.657	-0.001	0.000	-0.016	0.000
8	A	12	LEU	0	-0.014	-0.002	8.057	2.523	2.523	0.000	0.000	0.000	0.000
9	A	13	LEU	0	0.001	0.004	6.006	1.973	1.973	0.000	0.000	0.000	0.000
10	A	14	GLN	0	0.012	0.022	9.190	1.456	1.456	0.000	0.000	0.000	0.000
11	A	15	GLY	0	-0.003	-0.001	11.040	1.573	1.573	0.000	0.000	0.000	0.000
12	A	16	TYR	0	-0.016	-0.015	13.040	0.996	0.996	0.000	0.000	0.000	0.000
13	A	17	THR	0	-0.010	-0.022	12.443	1.168	1.168	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.045	-0.027	14.965	1.052	1.052	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.813	-0.892	16.921	-12.699	-12.699	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.008	0.005	18.209	0.794	0.794	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.045	-0.032	17.533	0.650	0.650	0.000	0.000	0.000	0.000
18	A	22	ARG	1	0.812	0.904	19.289	14.369	14.369	0.000	0.000	0.000	0.000
19	A	23	GLN	0	-0.057	-0.052	22.370	0.757	0.757	0.000	0.000	0.000	0.000
20	A	24	GLN	0	-0.065	-0.013	23.779	0.371	0.371	0.000	0.000	0.000	0.000
21	A	25	PRO	0	-0.008	0.015	22.099	0.393	0.393	0.000	0.000	0.000	0.000
22	A	26	PRO	0	-0.013	-0.025	25.366	-0.107	-0.107	0.000	0.000	0.000	0.000
23	A	27	ASP	-1	-0.786	-0.882	24.172	-11.793	-11.793	0.000	0.000	0.000	0.000
24	A	28	LEU	0	0.000	-0.002	19.674	-0.267	-0.267	0.000	0.000	0.000	0.000
25	A	29	VAL	0	-0.031	-0.023	19.688	-0.858	-0.858	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.873	-0.925	20.984	-11.479	-11.479	0.000	0.000	0.000	0.000
27	A	31	PHE	0	0.018	0.002	19.420	-0.295	-0.295	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.009	-0.003	16.906	-0.478	-0.478	0.000	0.000	0.000	0.000
29	A	33	VAL	0	0.000	-0.002	18.388	-0.520	-0.520	0.000	0.000	0.000	0.000
30	A	34	GLU	-1	-0.854	-0.907	20.618	-11.621	-11.621	0.000	0.000	0.000	0.000
31	A	35	TYR	0	-0.013	-0.002	14.060	0.220	0.220	0.000	0.000	0.000	0.000
32	A	36	PHE	0	-0.011	-0.030	12.384	-0.471	-0.471	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.048	-0.025	17.155	-0.151	-0.151	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.838	0.906	20.541	12.459	12.459	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.030	-0.016	14.160	0.002	0.002	0.000	0.000	0.000	0.000
36	A	40	ARG	1	0.815	0.901	17.929	13.539	13.539	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.876	-0.929	18.863	-11.984	-11.984	0.000	0.000	0.000	0.000
38	A	42	ALA	0	-0.065	-0.020	19.899	0.447	0.447	0.000	0.000	0.000	0.000
39	A	43	ARG	0	-0.002	0.016	14.112	3.823	3.823	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ILE)