FMO DATABASE

FMODB ID: 3GZGL

Calculation Name: 6OGF-F-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6OGF

Chain ID: F

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	38
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-166437.858396
FMO2-HF: Nuclear repulsion	150512.92299
FMO2-HF: Total energy	-15924.935406
FMO2-MP2: Total energy	-15968.731625

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:1:MET)

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

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.
160.727	167.178	12.548	-6.625	-12.373	-0.05

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.935

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	3	VAL	0	0.031	0.017	2.831	0.766	4.425	0.446	-1.455	-2.650	-0.011
4	A	4	ARG	1	0.969	0.972	4.683	28.605	28.649	-0.001	-0.013	-0.029	0.000
24	A	24	ARG	1	0.797	0.881	4.090	23.133	23.312	-0.001	-0.011	-0.167	0.000
32	A	32	LYS	1	0.939	0.977	3.552	12.903	13.596	0.007	-0.269	-0.431	-0.002
33	A	33	HIS	1	0.868	0.929	4.168	26.786	26.864	-0.001	-0.047	-0.030	0.000
34	A	34	LYS	1	0.933	0.987	2.366	47.568	48.952	0.863	-0.434	-1.814	0.003
35	A	35	GLN	0	0.006	-0.003	2.153	-19.286	-17.897	7.645	-4.602	-4.431	-0.039
36	A	36	ARG	1	0.942	0.966	2.769	35.424	34.446	3.591	0.205	-2.819	-0.001
37	A	37	GLN	0	-0.006	-0.011	5.046	-2.759	-2.756	-0.001	0.001	-0.002	0.000
5	A	5	ALA	0	0.083	0.060	8.301	-0.134	-0.134	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.031	0.007	10.849	1.450	1.450	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.083	-0.020	7.590	-0.739	-0.739	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.939	0.961	10.440	22.789	22.789	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.842	0.926	11.433	16.716	16.716	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.013	0.015	9.485	0.650	0.650	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.052	-0.099	12.572	1.433	1.433	0.000	0.000	0.000	0.000
12	A	12	ARG	1	1.050	1.005	14.687	13.908	13.908	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.026	-0.004	15.430	0.601	0.601	0.000	0.000	0.000	0.000
14	A	14	CYS	-1	-0.737	-0.774	10.998	-28.009	-28.009	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.904	0.955	11.557	19.370	19.370	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.043	0.019	10.203	-1.990	-1.990	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.024	-0.001	9.680	1.353	1.353	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.986	1.007	9.319	13.069	13.069	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.939	0.963	7.147	24.912	24.912	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.757	-0.875	9.233	-22.450	-22.450	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.020	0.026	11.756	0.144	0.144	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.021	-0.014	7.887	-0.348	-0.348	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.029	0.011	9.257	-0.676	-0.676	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.007	0.011	5.900	2.467	2.467	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.017	-0.026	5.893	-5.153	-5.153	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.045	0.002	7.823	3.004	3.004	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.023	-0.018	10.282	-0.907	-0.907	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.066	0.029	11.920	0.966	0.966	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.851	-0.936	7.884	-30.079	-30.079	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.033	-0.004	5.664	-4.527	-4.527	0.000	0.000	0.000	0.000
38	A	38	GLY	-1	-0.773	-0.871	7.849	-20.233	-20.233	0.000	0.000	0.000	0.000

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