FMO DATABASE

FMODB ID: 971M2

Calculation Name: 6FOS-M-Xray547

Preferred Name:

Target Type:

Ligand Name: chlorophyll a | beta-carotene | phylloquinone | iron/sulfur cluster

Ligand 3-letter code: CLA | BCR | PQN | SF4

Ligand of Interest (LOI):

PDB ID: 6FOS

Chain ID: M

ChEMBL ID:

UniProt ID: Q85FY7

Base Structure: X-ray

Registration Date: 2025-10-04

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	29
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-85228.313608
FMO2-HF: Nuclear repulsion	73819.775022
FMO2-HF: Total energy	-11408.538586
FMO2-MP2: Total energy	-11439.858637

3D Structure

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.
3.417	5.164	-0.023	-0.847	-0.876	-0.001

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 : 0.862 / q_NPA : 0.920

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	THR	0	0.026	0.008	3.854	0.486	2.233	-0.023	-0.847	-0.876	-0.001
4	A	4	ASP	-1	-0.856	-0.918	6.229	-30.843	-30.843	0.000	0.000	0.000	0.000
5	A	5	ASN	0	0.062	0.016	7.333	2.297	2.297	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.000	0.003	8.907	2.946	2.946	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.004	0.009	5.868	1.174	1.174	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.008	0.009	9.189	2.352	2.352	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.016	0.006	12.290	1.717	1.717	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.015	0.000	11.782	1.435	1.435	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.014	0.005	12.948	1.421	1.421	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.016	-0.005	14.702	1.409	1.409	0.000	0.000	0.000	0.000
13	A	13	MET	0	0.005	0.001	17.063	1.390	1.390	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.002	0.011	17.344	0.946	0.946	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.010	-0.014	18.249	0.928	0.928	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.014	0.002	20.980	0.857	0.857	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.028	-0.007	22.256	0.880	0.880	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.037	0.016	23.259	0.577	0.577	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.014	-0.018	24.968	0.668	0.668	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.022	0.017	26.718	0.530	0.530	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.020	0.008	28.083	0.469	0.469	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.012	-0.007	28.925	0.426	0.426	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.900	0.958	30.885	9.280	9.280	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.023	-0.020	32.259	0.358	0.358	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.032	-0.013	33.885	0.311	0.311	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.914	0.960	35.040	8.978	8.978	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.023	-0.016	36.762	0.406	0.406	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.039	-0.009	38.598	-0.083	-0.083	0.000	0.000	0.000	0.000
29	A	29	ALA	-1	-0.935	-0.960	37.512	-7.898	-7.898	0.000	0.000	0.000	0.000

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