FMO DATABASE

FMODB ID: M8VQZ

Calculation Name: 3FF5-A-Xray547

Preferred Name:

Target Type:

Ligand Name: decyl 2-trimethylazaniumylethyl phosphate

Ligand 3-letter code: DPW

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FF5

Chain ID: A

ChEMBL ID:

UniProt ID: Q642G4

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
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	54
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-272659.045122
FMO2-HF: Nuclear repulsion	251976.226268
FMO2-HF: Total energy	-20682.818854
FMO2-MP2: Total energy	-20744.973759

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:17:GLY)

Summations of interaction energy for fragment #1(A:17: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.
-6.77	-1.37	0.66	-2.762	-3.297	-0.023

Interaction energy analysis for fragmet #1(A:17:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.860 / q_NPA : 0.915

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	19	LEU	0	0.038	0.035	3.867	5.305	7.069	-0.007	-0.803	-0.954	-0.005
4	A	20	GLY	0	-0.028	0.005	3.723	5.485	5.771	0.000	-0.090	-0.196	0.000
5	A	21	SER	0	-0.010	-0.018	4.529	-2.172	-2.192	-0.001	-0.009	0.031	0.000
9	A	25	ARG	1	0.725	0.841	2.596	53.043	54.048	0.471	-0.632	-0.844	-0.007
42	A	58	LEU	0	-0.036	0.002	5.153	-7.892	-7.814	-0.001	-0.002	-0.075	0.000
43	A	59	THR	0	-0.006	-0.013	2.801	4.269	4.880	0.134	-0.253	-0.492	-0.003
46	A	62	GLU	-1	-0.780	-0.892	3.267	-79.531	-77.855	0.064	-0.973	-0.767	-0.008
6	A	22	PRO	0	0.068	0.019	6.132	-4.598	-4.598	0.000	0.000	0.000	0.000
7	A	23	GLU	-1	-0.775	-0.863	7.861	-28.860	-28.860	0.000	0.000	0.000	0.000
8	A	24	PHE	0	-0.049	-0.021	6.615	2.034	2.034	0.000	0.000	0.000	0.000
10	A	26	GLU	-1	-0.837	-0.921	6.608	-24.386	-24.386	0.000	0.000	0.000	0.000
11	A	27	PRO	0	0.018	0.013	9.747	1.913	1.913	0.000	0.000	0.000	0.000
12	A	28	LEU	0	-0.034	-0.011	6.730	2.187	2.187	0.000	0.000	0.000	0.000
13	A	29	ILE	0	0.043	0.027	7.716	1.837	1.837	0.000	0.000	0.000	0.000
14	A	30	ALA	0	0.049	0.024	10.865	2.179	2.179	0.000	0.000	0.000	0.000
15	A	31	THR	0	-0.106	-0.068	13.092	2.305	2.305	0.000	0.000	0.000	0.000
16	A	32	ALA	0	-0.023	-0.021	11.840	1.466	1.466	0.000	0.000	0.000	0.000
17	A	33	VAL	0	0.037	0.033	13.874	1.076	1.076	0.000	0.000	0.000	0.000
18	A	34	LYS	1	0.986	0.990	16.538	17.280	17.280	0.000	0.000	0.000	0.000
19	A	35	PHE	0	-0.066	-0.033	16.283	0.987	0.987	0.000	0.000	0.000	0.000
20	A	36	LEU	0	-0.009	-0.013	15.284	1.037	1.037	0.000	0.000	0.000	0.000
21	A	37	GLN	0	-0.011	-0.024	19.053	0.741	0.741	0.000	0.000	0.000	0.000
22	A	38	ASN	0	-0.034	-0.005	21.688	1.108	1.108	0.000	0.000	0.000	0.000
23	A	39	SER	0	0.057	0.007	23.645	-0.186	-0.186	0.000	0.000	0.000	0.000
24	A	40	ARG	1	0.956	0.995	25.030	12.343	12.343	0.000	0.000	0.000	0.000
25	A	41	VAL	0	-0.018	-0.003	19.503	0.152	0.152	0.000	0.000	0.000	0.000
26	A	42	ARG	1	0.937	0.964	22.867	12.162	12.162	0.000	0.000	0.000	0.000
27	A	43	GLN	0	-0.024	-0.010	24.595	0.426	0.426	0.000	0.000	0.000	0.000
28	A	44	SER	0	-0.006	0.021	22.427	0.208	0.208	0.000	0.000	0.000	0.000
29	A	45	PRO	0	0.043	0.015	23.704	-0.230	-0.230	0.000	0.000	0.000	0.000
30	A	46	LEU	0	0.042	0.018	19.052	-0.569	-0.569	0.000	0.000	0.000	0.000
31	A	47	ALA	0	0.067	0.023	18.930	-0.887	-0.887	0.000	0.000	0.000	0.000
32	A	48	THR	0	0.020	0.012	18.140	-0.809	-0.809	0.000	0.000	0.000	0.000
33	A	49	ARG	1	0.882	0.948	17.985	13.316	13.316	0.000	0.000	0.000	0.000
34	A	50	ARG	1	0.886	0.927	13.335	20.301	20.301	0.000	0.000	0.000	0.000
35	A	51	ALA	0	0.016	0.015	13.495	-1.684	-1.684	0.000	0.000	0.000	0.000
36	A	52	PHE	0	0.007	-0.017	14.396	-0.801	-0.801	0.000	0.000	0.000	0.000
37	A	53	LEU	0	0.032	0.008	11.365	-0.599	-0.599	0.000	0.000	0.000	0.000
38	A	54	LYS	1	0.894	0.946	8.644	26.749	26.749	0.000	0.000	0.000	0.000
39	A	55	LYS	1	0.903	0.968	9.939	16.662	16.662	0.000	0.000	0.000	0.000
40	A	56	LYS	1	0.801	0.899	10.843	24.800	24.800	0.000	0.000	0.000	0.000
41	A	57	GLY	0	0.033	0.025	7.390	-0.358	-0.358	0.000	0.000	0.000	0.000
44	A	60	ASP	-1	-0.810	-0.904	5.585	-25.307	-25.307	0.000	0.000	0.000	0.000
45	A	61	GLU	-1	-0.886	-0.935	6.814	-36.019	-36.019	0.000	0.000	0.000	0.000
47	A	63	ILE	0	-0.048	-0.031	7.838	3.872	3.872	0.000	0.000	0.000	0.000
48	A	64	ASP	-1	-0.828	-0.900	10.744	-20.517	-20.517	0.000	0.000	0.000	0.000
49	A	65	LEU	0	0.008	0.006	8.676	1.852	1.852	0.000	0.000	0.000	0.000
50	A	66	ALA	0	-0.007	-0.001	12.079	1.559	1.559	0.000	0.000	0.000	0.000
51	A	67	PHE	0	-0.043	-0.053	13.733	1.756	1.756	0.000	0.000	0.000	0.000
52	A	68	GLN	0	-0.036	-0.008	14.351	1.151	1.151	0.000	0.000	0.000	0.000
53	A	69	GLN	0	-0.057	-0.030	13.408	1.199	1.199	0.000	0.000	0.000	0.000
54	A	70	SER	-1	-0.925	-0.925	18.081	-14.125	-14.125	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:GLY)