FMO DATABASE

FMODB ID: LRV29

Calculation Name: 6OGF-Z-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6OGF

Chain ID: Z

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	65
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-306417.386202
FMO2-HF: Nuclear repulsion	279741.598306
FMO2-HF: Total energy	-26675.787896
FMO2-MP2: Total energy	-26754.814244

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:3:ILE)

Summations of interaction energy for fragment #1(A:3: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.
124.342	125.836	20.573	-9.962	-12.103	-0.117

Interaction energy analysis for fragmet #1(A:3:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.818 / q_NPA : 0.882

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	5	VAL	0	0.022	0.003	3.772	-0.636	0.763	-0.009	-0.522	-0.868	-0.001
16	A	18	PHE	0	0.066	0.019	2.250	-16.304	-14.764	5.268	-3.165	-3.643	-0.052
17	A	19	LYS	0	0.000	0.007	1.773	-12.910	-12.301	3.504	-1.756	-2.356	-0.013
18	A	20	ARG	1	0.998	0.993	3.938	32.147	32.331	0.000	-0.018	-0.165	0.000
20	A	22	CYS	0	-0.092	0.003	2.398	-14.986	-17.523	11.809	-4.442	-4.830	-0.051
21	A	23	GLU	-1	-0.719	-0.882	3.793	-42.405	-42.106	0.001	-0.059	-0.241	0.000
4	A	6	ARG	1	0.972	0.967	6.002	24.758	24.758	0.000	0.000	0.000	0.000
5	A	7	GLU	-1	-0.834	-0.933	8.439	-31.993	-31.993	0.000	0.000	0.000	0.000
6	A	8	ASN	0	-0.056	-0.018	11.144	2.577	2.577	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.837	-0.910	14.665	-15.632	-15.632	0.000	0.000	0.000	0.000
8	A	10	PRO	0	-0.037	-0.014	16.899	-0.337	-0.337	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.054	-0.031	10.653	-0.668	-0.668	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.828	-0.910	13.765	-19.363	-19.363	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.049	-0.013	13.391	-0.198	-0.198	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.101	-0.074	10.164	-2.389	-2.389	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.083	0.053	10.168	-2.469	-2.469	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.897	0.973	4.975	40.607	40.607	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.970	0.964	8.902	25.615	25.615	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.007	0.005	5.943	4.225	4.225	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.806	0.903	5.061	49.153	49.153	0.000	0.000	0.000	0.000
23	A	25	ALA	0	-0.004	-0.007	7.385	2.428	2.428	0.000	0.000	0.000	0.000
24	A	26	GLY	0	-0.005	-0.002	9.636	1.173	1.173	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.032	0.016	7.134	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.015	0.011	9.043	1.669	1.669	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.032	-0.026	10.839	1.746	1.746	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.881	-0.948	12.853	-20.055	-20.055	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.020	-0.004	12.000	1.113	1.113	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.904	0.972	15.035	19.029	19.029	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.943	0.965	16.872	14.330	14.330	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.947	0.963	20.451	10.930	10.930	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.834	-0.898	20.911	-13.540	-13.540	0.000	0.000	0.000	0.000
34	A	36	PHE	0	-0.039	-0.044	22.496	0.154	0.154	0.000	0.000	0.000	0.000
35	A	37	TYR	0	0.084	0.067	23.734	0.255	0.255	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.876	-0.941	25.053	-9.922	-9.922	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.945	0.989	25.167	10.541	10.541	0.000	0.000	0.000	0.000
38	A	40	PRO	0	0.099	0.055	20.573	0.038	0.038	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.013	-0.012	22.195	-0.139	-0.139	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.020	-0.035	24.154	0.078	0.078	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.952	-0.966	21.697	-13.156	-13.156	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.980	0.992	17.663	14.711	14.711	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.961	0.979	22.777	10.065	10.065	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.980	0.991	26.369	10.304	10.304	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.032	0.017	22.229	0.166	0.166	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.955	0.982	24.034	11.239	11.239	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.037	0.019	25.107	0.184	0.184	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.078	-0.059	25.404	0.126	0.126	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.017	-0.028	23.748	0.045	0.045	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.037	0.020	25.762	0.070	0.070	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.973	1.001	28.719	10.410	10.410	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.925	0.964	22.306	12.986	12.986	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.011	0.006	27.292	-0.319	-0.319	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.045	0.016	29.196	0.199	0.199	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.898	0.936	32.607	8.733	8.733	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.890	0.959	25.601	11.648	11.648	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.045	0.025	32.019	0.026	0.026	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.037	0.033	34.144	0.200	0.200	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.786	0.879	34.717	8.637	8.637	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.833	-0.899	36.806	-8.102	-8.102	0.000	0.000	0.000	0.000
61	A	63	ASN	0	-0.032	-0.027	40.479	-0.112	-0.112	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.096	0.031	43.202	0.157	0.157	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.900	0.944	35.882	8.434	8.434	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.953	1.003	43.642	6.548	6.548	0.000	0.000	0.000	0.000
65	A	67	THR	-1	-0.910	-0.942	41.470	-7.451	-7.451	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ILE)