FMO DATABASE

FMODB ID: Z9ZLN

Calculation Name: 6OGF-X-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6OGF

Chain ID: X

ChEMBL ID:

UniProt ID: P0ADY7

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	79
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-498929.177628
FMO2-HF: Nuclear repulsion	467677.634625
FMO2-HF: Total energy	-31251.543003
FMO2-MP2: Total energy	-31343.756239

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:2:ARG)

Summations of interaction energy for fragment #1(A:2:ARG)

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.
211.045	212.914	-0.017	-0.762	-1.088	-0.002

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.868 / q_NPA : 1.911

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	4	LEU	0	0.050	0.021	3.879	4.449	6.143	-0.016	-0.728	-0.949	-0.002
4	A	5	LYS	1	0.973	0.983	4.130	52.154	52.329	-0.001	-0.034	-0.139	0.000
5	A	6	LYS	1	0.923	0.968	5.904	49.728	49.728	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.112	0.063	9.371	2.931	2.931	0.000	0.000	0.000	0.000
7	A	8	PRO	0	-0.026	-0.016	9.349	-2.463	-2.463	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.008	0.009	10.325	3.950	3.950	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.011	0.020	11.961	-1.652	-1.652	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.759	-0.883	14.796	-32.665	-32.665	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.031	0.028	18.076	0.485	0.485	0.000	0.000	0.000	0.000
12	A	13	HIS	0	0.051	0.014	20.576	1.778	1.778	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.007	0.009	18.265	0.973	0.973	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.061	0.040	19.915	0.507	0.507	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.920	0.940	21.883	22.011	22.011	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.782	0.878	24.165	25.291	25.291	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.001	0.007	20.160	0.349	0.349	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.811	-0.891	23.601	-21.836	-21.836	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.974	0.988	25.961	19.280	19.280	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.062	-0.023	25.755	0.770	0.770	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.026	0.001	23.290	0.473	0.473	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.931	-0.956	26.748	-19.312	-19.312	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.105	-0.067	29.917	0.780	0.780	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.032	0.029	29.850	0.548	0.548	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.860	-0.939	28.589	-21.817	-21.817	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.909	0.969	29.970	19.863	19.863	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.976	0.972	30.835	17.056	17.056	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.034	0.026	28.436	-0.296	-0.296	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.007	-0.007	26.403	0.286	0.286	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.928	0.988	25.967	19.770	19.770	0.000	0.000	0.000	0.000
31	A	32	THR	0	0.011	0.002	20.810	0.388	0.388	0.000	0.000	0.000	0.000
32	A	33	TRP	0	0.074	0.010	23.327	0.306	0.306	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.093	-0.056	17.474	-1.028	-1.028	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.965	0.973	15.961	34.458	34.458	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.845	0.918	13.253	32.416	32.416	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.004	0.015	12.243	-2.616	-2.616	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.002	-0.001	8.725	-0.620	-0.620	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.030	0.026	11.907	3.173	3.173	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.019	-0.031	11.119	-2.673	-2.673	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.080	0.029	15.159	1.386	1.386	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.041	-0.020	18.085	1.888	1.888	0.000	0.000	0.000	0.000
42	A	43	MET	0	-0.017	-0.015	18.080	0.428	0.428	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.005	0.003	17.997	0.290	0.290	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.034	0.024	21.835	1.083	1.083	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.042	-0.003	23.218	0.796	0.796	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.015	0.005	24.010	-1.002	-1.002	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.035	-0.009	20.650	0.630	0.630	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.032	0.020	24.273	-0.441	-0.441	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.003	-0.012	19.369	-0.102	-0.102	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.018	0.004	22.732	1.296	1.296	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.021	-0.021	21.937	-1.003	-1.003	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.013	-0.012	23.015	0.200	0.200	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.952	0.977	24.441	22.493	22.493	0.000	0.000	0.000	0.000
54	A	55	GLN	0	0.023	0.015	26.928	0.794	0.794	0.000	0.000	0.000	0.000
55	A	56	HIS	0	-0.053	-0.040	25.671	-0.236	-0.236	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.030	0.025	22.996	0.714	0.714	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.017	-0.017	24.425	-0.925	-0.925	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.023	-0.008	19.070	-0.310	-0.310	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.020	0.010	22.047	0.238	0.238	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.037	-0.015	18.536	-1.488	-1.488	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.030	-0.013	18.190	0.621	0.621	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.844	-0.934	17.993	-28.950	-28.950	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.902	-0.921	14.713	-31.601	-31.601	0.000	0.000	0.000	0.000
64	A	65	MET	0	-0.122	-0.044	13.344	-3.902	-3.902	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.060	0.037	8.863	-0.694	-0.694	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.018	-0.010	9.274	0.429	0.429	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.124	-0.081	6.915	-9.703	-9.703	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.882	0.917	6.760	68.723	68.723	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.054	0.026	11.919	0.991	0.991	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.012	-0.021	14.766	1.860	1.860	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.892	-0.926	10.179	-54.511	-54.511	0.000	0.000	0.000	0.000
72	A	73	PHE	0	0.082	0.042	14.545	0.977	0.977	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.020	0.010	17.794	1.985	1.985	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.028	0.001	19.983	-0.717	-0.717	0.000	0.000	0.000	0.000
75	A	76	THR	0	-0.061	-0.026	20.196	0.798	0.798	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.905	0.945	18.617	31.279	31.279	0.000	0.000	0.000	0.000
77	A	78	THR	0	0.008	0.007	22.643	-0.447	-0.447	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.043	-0.017	24.116	-0.252	-0.252	0.000	0.000	0.000	0.000
79	A	80	ARG	0	0.106	0.061	25.971	0.235	0.235	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)