FMO DATABASE

FMODB ID: M2M3Z

Calculation Name: 2ODG-C-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ODG

Chain ID: C

ChEMBL ID:

UniProt ID: O75531

Base Structure: SolutionNMR

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	47
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-248026.216853
FMO2-HF: Nuclear repulsion	228406.542645
FMO2-HF: Total energy	-19619.674208
FMO2-MP2: Total energy	-19678.389314

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(C:1:HIS)

Summations of interaction energy for fragment #1(C:1:HIS)

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.
-51.445	-50.014	17.613	-10.89	-8.156	-0.119

Interaction energy analysis for fragmet #1(C:1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.759 / q_NPA : 0.857

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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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	C	3	ASN	0	0.031	0.002	3.416	-8.547	-6.933	0.023	-0.806	-0.832	-0.001
5	C	5	ALA	0	-0.020	0.001	1.839	2.100	1.941	3.478	-1.572	-1.748	-0.014
6	C	6	ASP	-1	-0.840	-0.897	1.709	-118.890	-119.135	14.111	-8.420	-5.446	-0.103
7	C	7	LEU	0	-0.029	0.009	3.860	8.945	9.166	0.001	-0.092	-0.130	-0.001
4	C	4	TYR	0	-0.002	-0.014	5.878	2.737	2.737	0.000	0.000	0.000	0.000
8	C	8	SER	0	0.066	0.032	7.527	-1.037	-1.037	0.000	0.000	0.000	0.000
9	C	9	ASP	-1	-0.816	-0.912	10.138	-26.168	-26.168	0.000	0.000	0.000	0.000
10	C	10	THR	0	-0.032	-0.011	12.145	1.698	1.698	0.000	0.000	0.000	0.000
11	C	11	GLU	-1	-0.909	-0.959	11.634	-22.873	-22.873	0.000	0.000	0.000	0.000
12	C	12	LEU	0	0.005	-0.005	8.993	1.042	1.042	0.000	0.000	0.000	0.000
13	C	13	THR	0	-0.016	-0.021	12.419	1.343	1.343	0.000	0.000	0.000	0.000
14	C	14	THR	0	-0.037	-0.019	15.986	1.355	1.355	0.000	0.000	0.000	0.000
15	C	15	LEU	0	-0.004	0.005	12.460	0.941	0.941	0.000	0.000	0.000	0.000
16	C	16	LEU	0	-0.006	-0.005	14.440	0.784	0.784	0.000	0.000	0.000	0.000
17	C	17	ARG	1	0.945	0.976	17.360	14.327	14.327	0.000	0.000	0.000	0.000
18	C	18	ARG	1	0.925	0.979	18.519	16.113	16.113	0.000	0.000	0.000	0.000
19	C	19	TYR	0	-0.063	-0.056	15.745	0.774	0.774	0.000	0.000	0.000	0.000
20	C	20	ASN	0	-0.035	-0.010	20.983	0.352	0.352	0.000	0.000	0.000	0.000
21	C	21	ILE	0	0.011	0.017	17.561	0.355	0.355	0.000	0.000	0.000	0.000
22	C	22	PRO	0	-0.007	-0.006	20.535	-0.350	-0.350	0.000	0.000	0.000	0.000
23	C	23	HIS	0	-0.076	-0.048	17.979	-0.639	-0.639	0.000	0.000	0.000	0.000
24	C	24	GLY	0	0.049	0.031	19.191	0.806	0.806	0.000	0.000	0.000	0.000
25	C	25	PRO	0	-0.004	-0.011	17.757	-0.535	-0.535	0.000	0.000	0.000	0.000
26	C	26	VAL	0	0.018	0.019	12.151	-0.432	-0.432	0.000	0.000	0.000	0.000
27	C	27	VAL	0	0.073	0.027	12.239	-0.046	-0.046	0.000	0.000	0.000	0.000
28	C	28	GLY	0	0.029	0.012	8.334	-0.554	-0.554	0.000	0.000	0.000	0.000
29	C	29	SER	0	-0.012	-0.006	8.806	-1.331	-1.331	0.000	0.000	0.000	0.000
30	C	30	THR	0	0.006	-0.004	11.271	0.756	0.756	0.000	0.000	0.000	0.000
31	C	31	ARG	1	0.781	0.890	5.314	40.113	40.113	0.000	0.000	0.000	0.000
32	C	32	ARG	1	1.058	1.027	7.603	29.751	29.751	0.000	0.000	0.000	0.000
33	C	33	LEU	0	-0.016	-0.001	9.498	0.499	0.499	0.000	0.000	0.000	0.000
34	C	34	TYR	0	0.000	-0.003	11.897	1.356	1.356	0.000	0.000	0.000	0.000
35	C	35	GLU	-1	-0.834	-0.933	5.808	-42.287	-42.287	0.000	0.000	0.000	0.000
36	C	36	LYS	1	0.950	0.977	9.735	19.570	19.570	0.000	0.000	0.000	0.000
37	C	37	LYS	1	0.951	0.971	12.098	17.531	17.531	0.000	0.000	0.000	0.000
38	C	38	ILE	0	0.023	0.019	11.412	1.141	1.141	0.000	0.000	0.000	0.000
39	C	39	PHE	0	-0.001	0.004	10.703	0.839	0.839	0.000	0.000	0.000	0.000
40	C	40	GLU	-1	-0.967	-0.974	13.147	-15.158	-15.158	0.000	0.000	0.000	0.000
41	C	41	TYR	0	0.022	0.007	16.652	0.907	0.907	0.000	0.000	0.000	0.000
42	C	42	GLU	-1	-0.846	-0.942	14.573	-17.559	-17.559	0.000	0.000	0.000	0.000
43	C	43	THR	0	-0.092	-0.052	15.767	0.269	0.269	0.000	0.000	0.000	0.000
44	C	44	GLN	0	-0.042	-0.023	18.085	0.831	0.831	0.000	0.000	0.000	0.000
45	C	45	ARG	1	0.900	0.961	19.978	15.184	15.184	0.000	0.000	0.000	0.000
46	C	46	ARG	1	0.880	0.953	13.401	20.419	20.419	0.000	0.000	0.000	0.000
47	C	47	ARG	0	0.038	0.044	19.824	2.123	2.123	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:HIS)