FMO DATABASE

FMODB ID: G7MY1

Calculation Name: 2DO3-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DO3

Chain ID: A

ChEMBL ID:

UniProt ID: O00267

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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	69
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-379571.953626
FMO2-HF: Nuclear repulsion	352241.595721
FMO2-HF: Total energy	-27330.357905
FMO2-MP2: Total energy	-27408.992562

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:455:GLY)

Summations of interaction energy for fragment #1(A:455: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.
-65.9	-65.128	0.008	-0.394	-0.386	-0.001

Interaction energy analysis for fragmet #1(A:455:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.874 / q_NPA : 0.925

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	457	SER	0	0.032	0.010	3.720	-6.824	-6.052	0.008	-0.394	-0.386	-0.001
4	A	458	GLY	0	0.006	0.003	6.531	1.161	1.161	0.000	0.000	0.000	0.000
5	A	459	SER	0	-0.015	-0.003	7.836	1.238	1.238	0.000	0.000	0.000	0.000
6	A	460	SER	0	0.006	0.002	9.094	1.209	1.209	0.000	0.000	0.000	0.000
7	A	461	GLY	0	0.016	0.014	6.915	-4.220	-4.220	0.000	0.000	0.000	0.000
8	A	462	GLU	-1	-0.979	-0.988	6.983	-34.748	-34.748	0.000	0.000	0.000	0.000
9	A	463	PHE	0	-0.011	-0.011	8.781	0.990	0.990	0.000	0.000	0.000	0.000
10	A	464	PRO	0	0.024	0.010	12.029	1.414	1.414	0.000	0.000	0.000	0.000
11	A	465	ALA	0	-0.009	0.001	14.851	1.347	1.347	0.000	0.000	0.000	0.000
12	A	466	GLN	0	-0.004	-0.003	16.992	-0.184	-0.184	0.000	0.000	0.000	0.000
13	A	467	GLU	-1	-0.849	-0.916	19.008	-12.533	-12.533	0.000	0.000	0.000	0.000
14	A	468	LEU	0	0.017	0.014	21.967	0.115	0.115	0.000	0.000	0.000	0.000
15	A	469	ARG	1	0.802	0.879	23.910	13.009	13.009	0.000	0.000	0.000	0.000
16	A	470	LYS	1	1.053	1.032	26.408	9.533	9.533	0.000	0.000	0.000	0.000
17	A	471	TYR	0	-0.113	-0.056	28.152	0.158	0.158	0.000	0.000	0.000	0.000
18	A	472	PHE	0	0.034	0.021	26.432	-0.443	-0.443	0.000	0.000	0.000	0.000
19	A	473	LYS	1	0.961	0.981	22.309	12.926	12.926	0.000	0.000	0.000	0.000
20	A	474	MET	0	0.009	-0.007	17.498	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	475	GLY	0	-0.027	-0.006	17.770	-0.559	-0.559	0.000	0.000	0.000	0.000
22	A	476	ASP	-1	-0.878	-0.926	18.471	-15.149	-15.149	0.000	0.000	0.000	0.000
23	A	477	HIS	0	-0.032	-0.026	21.080	0.163	0.163	0.000	0.000	0.000	0.000
24	A	478	VAL	0	0.007	-0.006	22.846	0.332	0.332	0.000	0.000	0.000	0.000
25	A	479	LYS	1	0.912	0.953	26.636	9.528	9.528	0.000	0.000	0.000	0.000
26	A	480	VAL	0	-0.014	-0.005	29.650	0.137	0.137	0.000	0.000	0.000	0.000
27	A	481	ILE	0	-0.078	-0.039	32.902	0.069	0.069	0.000	0.000	0.000	0.000
28	A	482	ALA	0	0.054	0.038	36.188	0.266	0.266	0.000	0.000	0.000	0.000
29	A	483	GLY	0	0.028	0.010	37.276	-0.206	-0.206	0.000	0.000	0.000	0.000
30	A	484	ARG	1	0.869	0.922	38.335	7.674	7.674	0.000	0.000	0.000	0.000
31	A	485	PHE	0	0.031	0.007	33.918	0.073	0.073	0.000	0.000	0.000	0.000
32	A	486	GLU	-1	-0.938	-0.955	34.806	-8.246	-8.246	0.000	0.000	0.000	0.000
33	A	487	GLY	0	0.007	0.003	34.936	0.161	0.161	0.000	0.000	0.000	0.000
34	A	488	ASP	-1	-0.913	-0.942	30.875	-10.041	-10.041	0.000	0.000	0.000	0.000
35	A	489	THR	0	-0.066	-0.044	26.781	-0.149	-0.149	0.000	0.000	0.000	0.000
36	A	490	GLY	0	0.050	0.015	24.540	0.063	0.063	0.000	0.000	0.000	0.000
37	A	491	LEU	0	0.000	0.013	17.927	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	492	ILE	0	-0.026	0.002	22.062	0.456	0.456	0.000	0.000	0.000	0.000
39	A	493	VAL	0	-0.013	-0.018	20.565	-0.781	-0.781	0.000	0.000	0.000	0.000
40	A	494	ARG	1	0.875	0.944	22.501	11.199	11.199	0.000	0.000	0.000	0.000
41	A	495	VAL	0	0.044	0.024	25.104	0.118	0.118	0.000	0.000	0.000	0.000
42	A	496	GLU	-1	-0.896	-0.962	27.721	-10.780	-10.780	0.000	0.000	0.000	0.000
43	A	497	GLU	-1	-0.961	-0.977	31.221	-8.653	-8.653	0.000	0.000	0.000	0.000
44	A	498	ASN	0	-0.061	-0.023	34.227	0.223	0.223	0.000	0.000	0.000	0.000
45	A	499	PHE	0	-0.004	-0.031	32.715	0.258	0.258	0.000	0.000	0.000	0.000
46	A	500	VAL	0	0.042	0.024	27.612	-0.188	-0.188	0.000	0.000	0.000	0.000
47	A	501	ILE	0	-0.050	-0.018	27.042	0.286	0.286	0.000	0.000	0.000	0.000
48	A	502	LEU	0	0.024	0.014	25.380	-0.543	-0.543	0.000	0.000	0.000	0.000
49	A	503	PHE	0	-0.014	-0.006	22.354	0.337	0.337	0.000	0.000	0.000	0.000
50	A	504	SER	0	-0.002	0.002	23.982	-0.301	-0.301	0.000	0.000	0.000	0.000
51	A	505	ASP	-1	-0.876	-0.956	23.233	-12.671	-12.671	0.000	0.000	0.000	0.000
52	A	506	LEU	0	-0.005	0.001	24.506	0.065	0.065	0.000	0.000	0.000	0.000
53	A	507	THR	0	-0.027	-0.026	27.979	0.164	0.164	0.000	0.000	0.000	0.000
54	A	508	MET	0	-0.041	-0.014	24.315	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	509	HIS	1	0.873	0.942	26.016	11.079	11.079	0.000	0.000	0.000	0.000
56	A	510	GLU	-1	-0.865	-0.929	25.877	-11.969	-11.969	0.000	0.000	0.000	0.000
57	A	511	LEU	0	-0.009	0.011	27.980	0.494	0.494	0.000	0.000	0.000	0.000
58	A	512	LYS	1	0.902	0.961	29.793	8.631	8.631	0.000	0.000	0.000	0.000
59	A	513	VAL	0	0.002	-0.002	32.148	0.351	0.351	0.000	0.000	0.000	0.000
60	A	514	LEU	0	0.013	0.007	33.082	-0.164	-0.164	0.000	0.000	0.000	0.000
61	A	515	PRO	0	0.027	0.009	32.288	-0.054	-0.054	0.000	0.000	0.000	0.000
62	A	516	ARG	1	0.917	0.959	33.692	7.856	7.856	0.000	0.000	0.000	0.000
63	A	517	ASP	-1	-0.866	-0.936	35.853	-8.247	-8.247	0.000	0.000	0.000	0.000
64	A	518	LEU	0	-0.014	-0.006	29.657	-0.112	-0.112	0.000	0.000	0.000	0.000
65	A	519	GLN	0	0.010	0.003	30.902	0.498	0.498	0.000	0.000	0.000	0.000
66	A	520	LEU	0	0.008	0.007	24.926	-0.282	-0.282	0.000	0.000	0.000	0.000
67	A	521	CYS	0	-0.061	-0.028	24.367	0.381	0.381	0.000	0.000	0.000	0.000
68	A	522	SER	0	-0.026	-0.016	21.432	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	523	GLU	-2	-1.865	-1.922	23.956	-21.739	-21.739	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:455:GLY)