FMO DATABASE

FMODB ID: G8G21

Calculation Name: 1V66-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V66

Chain ID: A

ChEMBL ID:

UniProt ID: O75925

Base Structure: SolutionNMR

Registration Date: 2025-10-03

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	-390431.779578
FMO2-HF: Nuclear repulsion	363739.675553
FMO2-HF: Total energy	-26692.104025
FMO2-MP2: Total energy	-26767.411901

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.
97.64	99.37	-0.014	-0.719	-0.997	-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 : 0.881 / q_NPA : 0.931

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	3	ASP	-1	-0.746	-0.862	3.845	-28.969	-27.239	-0.014	-0.719	-0.997	-0.001
4	A	4	SER	0	-0.015	-0.018	6.686	1.677	1.677	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.034	0.026	9.671	2.395	2.395	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.851	-0.938	7.472	-37.668	-37.668	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.002	-0.008	8.008	2.140	2.140	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.883	0.938	11.192	22.204	22.204	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.053	0.026	13.427	1.602	1.602	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.046	-0.003	10.211	-0.159	-0.159	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.013	-0.006	14.352	1.336	1.336	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.022	-0.020	16.712	1.179	1.179	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.021	0.002	17.667	1.094	1.094	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.031	0.010	16.152	0.446	0.446	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.902	0.942	20.273	12.887	12.887	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.053	0.012	23.310	-0.365	-0.365	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.048	0.006	25.202	-0.055	-0.055	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.777	-0.869	19.723	-14.628	-14.628	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.006	0.003	20.382	-0.488	-0.488	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.007	0.001	21.983	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.021	0.016	18.922	0.208	0.208	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.023	-0.009	16.000	-0.158	-0.158	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.031	-0.017	19.220	-0.133	-0.133	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.005	-0.012	22.137	0.241	0.241	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.044	-0.021	15.236	-0.153	-0.153	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.012	0.008	19.147	-0.240	-0.240	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.019	0.020	20.742	0.317	0.317	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.896	0.957	22.689	12.651	12.651	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.012	-0.001	25.294	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.874	0.931	25.502	11.574	11.574	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.039	0.014	27.903	0.114	0.114	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.075	0.055	30.642	-0.097	-0.097	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.955	0.963	30.396	9.322	9.322	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.930	0.966	23.238	13.114	13.114	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.080	0.040	25.621	-0.594	-0.594	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.820	-0.900	26.180	-10.334	-10.334	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.050	-0.022	24.657	-0.240	-0.240	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.024	0.010	20.217	-0.439	-0.439	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.003	-0.002	21.679	-0.551	-0.551	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.907	0.960	22.983	11.027	11.027	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.022	0.011	18.742	-0.306	-0.306	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.023	-0.016	17.691	-1.042	-1.042	0.000	0.000	0.000	0.000
43	A	43	HIS	0	0.019	-0.004	18.572	-0.840	-0.840	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.003	-0.003	17.978	-0.086	-0.086	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.038	-0.027	12.569	-0.582	-0.582	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.905	0.963	15.045	12.863	12.863	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.028	-0.009	17.666	0.362	0.362	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.034	0.043	15.157	0.215	0.215	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.057	-0.026	14.710	0.744	0.744	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.091	0.034	13.074	-2.109	-2.109	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.063	0.023	8.759	0.067	0.067	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.045	0.028	10.044	-1.284	-1.284	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.025	-0.005	12.505	0.281	0.281	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.020	-0.013	8.371	-2.759	-2.759	0.000	0.000	0.000	0.000
55	A	55	MET	0	0.013	0.013	7.646	-3.202	-3.202	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.956	0.993	9.933	18.162	18.162	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.006	-0.013	11.669	1.009	1.009	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.917	0.962	5.377	46.900	46.900	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.941	-0.963	10.764	-21.090	-21.090	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.084	-0.051	13.464	1.468	1.468	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.052	0.011	12.755	0.542	0.542	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.959	0.989	10.743	23.667	23.667	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.902	0.941	14.371	16.045	16.045	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.779	0.882	17.409	15.380	15.380	0.000	0.000	0.000	0.000
65	A	65	PHE	-1	-0.862	-0.898	12.599	-17.027	-17.027	0.000	0.000	0.000	0.000

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