FMO DATABASE

FMODB ID: 7KNLK

Calculation Name: 2MH2-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2MH2

Chain ID: A

ChEMBL ID:

UniProt ID: O35047

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	64
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-364407.871212
FMO2-HF: Nuclear repulsion	340030.45037
FMO2-HF: Total energy	-24377.420842
FMO2-MP2: Total energy	-24450.727253

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:11:GLY)

Summations of interaction energy for fragment #1(A:11:GLY)

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.
42.334	44.235	0.12	-0.707	-1.315	-0.004

Interaction energy analysis for fragmet #1(A:11:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.887 / q_NPA : 0.923

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 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	13	PRO	0	0.084	0.039	2.973	2.557	4.076	0.123	-0.605	-1.036	-0.004
4	A	14	GLY	0	0.049	0.029	3.849	5.792	5.887	-0.001	-0.016	-0.078	0.000
5	A	15	ILE	0	-0.012	0.001	3.842	4.080	4.315	-0.001	-0.075	-0.160	0.000
32	A	42	LEU	0	-0.074	-0.032	4.655	-2.359	-2.307	-0.001	-0.011	-0.041	0.000
6	A	16	ILE	0	0.004	0.003	6.899	5.247	5.247	0.000	0.000	0.000	0.000
7	A	17	LEU	0	0.034	0.023	8.460	3.065	3.065	0.000	0.000	0.000	0.000
8	A	18	ARG	1	0.826	0.903	9.239	27.975	27.975	0.000	0.000	0.000	0.000
9	A	19	TYR	0	0.043	0.028	10.864	2.484	2.484	0.000	0.000	0.000	0.000
10	A	20	LEU	0	-0.018	-0.017	12.778	2.029	2.029	0.000	0.000	0.000	0.000
11	A	21	GLN	0	-0.010	-0.011	12.849	1.633	1.633	0.000	0.000	0.000	0.000
12	A	22	GLU	-1	-0.862	-0.913	14.108	-21.313	-21.313	0.000	0.000	0.000	0.000
13	A	23	GLN	0	-0.012	-0.008	16.588	2.006	2.006	0.000	0.000	0.000	0.000
14	A	24	ASN	0	-0.044	-0.001	18.402	1.265	1.265	0.000	0.000	0.000	0.000
15	A	25	ARG	1	0.892	0.937	19.414	14.404	14.404	0.000	0.000	0.000	0.000
16	A	26	PRO	0	-0.014	0.002	19.067	-0.899	-0.899	0.000	0.000	0.000	0.000
17	A	27	TYR	0	0.028	0.008	17.037	0.344	0.344	0.000	0.000	0.000	0.000
18	A	28	SER	0	-0.023	-0.047	18.309	-0.539	-0.539	0.000	0.000	0.000	0.000
19	A	29	ALA	0	0.010	-0.007	15.781	-0.980	-0.980	0.000	0.000	0.000	0.000
20	A	30	GLN	0	-0.073	-0.038	15.729	-0.991	-0.991	0.000	0.000	0.000	0.000
21	A	31	ASP	-1	-0.788	-0.854	17.209	-16.212	-16.212	0.000	0.000	0.000	0.000
22	A	32	VAL	0	0.026	0.012	11.712	-0.651	-0.651	0.000	0.000	0.000	0.000
23	A	33	PHE	0	-0.023	-0.011	12.145	-1.422	-1.422	0.000	0.000	0.000	0.000
24	A	34	GLY	0	0.029	0.009	13.374	-0.884	-0.884	0.000	0.000	0.000	0.000
25	A	35	ASN	0	-0.012	-0.015	15.350	0.731	0.731	0.000	0.000	0.000	0.000
26	A	36	LEU	0	0.028	0.005	9.308	-0.922	-0.922	0.000	0.000	0.000	0.000
27	A	37	GLN	0	-0.056	-0.022	10.669	-1.496	-1.496	0.000	0.000	0.000	0.000
28	A	38	LYS	1	0.933	0.949	12.499	16.337	16.337	0.000	0.000	0.000	0.000
29	A	39	GLU	-1	-0.902	-0.931	12.233	-22.506	-22.506	0.000	0.000	0.000	0.000
30	A	40	HIS	0	-0.037	-0.025	7.313	-3.596	-3.596	0.000	0.000	0.000	0.000
31	A	41	GLY	0	0.013	0.029	8.248	-2.793	-2.793	0.000	0.000	0.000	0.000
33	A	43	GLY	0	0.062	0.024	8.121	3.891	3.891	0.000	0.000	0.000	0.000
34	A	44	LYS	1	0.982	0.990	9.956	15.676	15.676	0.000	0.000	0.000	0.000
35	A	45	ALA	0	0.013	-0.006	12.381	-0.156	-0.156	0.000	0.000	0.000	0.000
36	A	46	ALA	0	-0.023	-0.010	6.643	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	47	VAL	0	0.033	0.009	7.895	-2.152	-2.152	0.000	0.000	0.000	0.000
38	A	48	VAL	0	0.018	0.006	9.628	0.356	0.356	0.000	0.000	0.000	0.000
39	A	49	LYS	1	0.977	0.986	9.392	24.206	24.206	0.000	0.000	0.000	0.000
40	A	50	ALA	0	-0.007	-0.001	6.216	-0.361	-0.361	0.000	0.000	0.000	0.000
41	A	51	LEU	0	-0.020	0.003	8.022	0.388	0.388	0.000	0.000	0.000	0.000
42	A	52	ASP	-1	-0.798	-0.886	11.444	-18.424	-18.424	0.000	0.000	0.000	0.000
43	A	53	GLN	0	-0.089	-0.052	7.659	1.815	1.815	0.000	0.000	0.000	0.000
44	A	54	LEU	0	-0.027	-0.019	8.282	0.550	0.550	0.000	0.000	0.000	0.000
45	A	55	ALA	0	0.015	0.017	11.187	1.332	1.332	0.000	0.000	0.000	0.000
46	A	56	GLN	0	-0.066	-0.030	13.291	1.490	1.490	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.926	-0.956	9.195	-29.374	-29.374	0.000	0.000	0.000	0.000
48	A	58	GLY	0	-0.029	0.000	13.826	0.614	0.614	0.000	0.000	0.000	0.000
49	A	59	LYS	1	0.902	0.950	10.899	22.852	22.852	0.000	0.000	0.000	0.000
50	A	60	ILE	0	-0.025	-0.018	12.368	-0.242	-0.242	0.000	0.000	0.000	0.000
51	A	61	LYS	1	0.811	0.912	15.365	14.505	14.505	0.000	0.000	0.000	0.000
52	A	62	GLU	-1	-0.844	-0.917	17.409	-17.166	-17.166	0.000	0.000	0.000	0.000
53	A	63	LYS	1	0.942	0.966	19.180	13.323	13.323	0.000	0.000	0.000	0.000
54	A	64	THR	0	0.015	0.009	21.969	-0.562	-0.562	0.000	0.000	0.000	0.000
55	A	65	TYR	0	0.007	-0.002	23.896	0.462	0.462	0.000	0.000	0.000	0.000
56	A	66	GLY	0	0.018	0.004	26.447	-0.084	-0.084	0.000	0.000	0.000	0.000
57	A	67	LYS	1	0.935	0.961	26.442	10.434	10.434	0.000	0.000	0.000	0.000
58	A	68	GLN	0	-0.002	0.008	22.055	-0.932	-0.932	0.000	0.000	0.000	0.000
59	A	69	LYS	1	0.856	0.931	17.544	17.181	17.181	0.000	0.000	0.000	0.000
60	A	70	ILE	0	-0.033	-0.025	19.552	-0.403	-0.403	0.000	0.000	0.000	0.000
61	A	71	TYR	0	-0.006	-0.035	15.569	0.369	0.369	0.000	0.000	0.000	0.000
62	A	72	PHE	0	-0.026	-0.019	17.480	0.211	0.211	0.000	0.000	0.000	0.000
63	A	73	ALA	0	0.013	0.011	14.612	-0.306	-0.306	0.000	0.000	0.000	0.000
64	A	74	ASP	-2	-1.695	-1.826	16.414	-29.502	-29.502	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLY)