FMO DATABASE

FMODB ID: VN1M1

Calculation Name: 7VHQ-C-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7VHQ

Chain ID: C

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-05

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	63
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-381091.258176
FMO2-HF: Nuclear repulsion	355873.580729
FMO2-HF: Total energy	-25217.677446
FMO2-MP2: Total energy	-25293.129397

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:30:ARG)

Summations of interaction energy for fragment #1(A:30:ARG)

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.
-208.541	-204.386	24.84	-12.644	-16.351	-0.122

Interaction energy analysis for fragmet #1(A:30:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.754 / q_NPA : 1.854

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	32	VAL	0	0.044	0.024	1.949	-16.393	-14.378	6.847	-3.424	-5.438	-0.027
4	A	33	ASP	-1	-0.840	-0.891	4.524	-52.713	-52.559	-0.001	-0.046	-0.107	0.000
11	A	40	GLU	-1	-0.800	-0.878	4.011	-85.231	-84.927	-0.001	-0.130	-0.173	-0.001
31	A	60	LYS	0	0.026	0.053	1.837	-29.993	-34.565	16.538	-6.531	-5.436	-0.076
35	A	64	ASN	0	-0.015	0.004	3.581	-4.536	-4.135	0.012	-0.099	-0.314	0.000
37	A	66	TYR	0	-0.132	-0.114	2.504	-28.719	-23.691	1.440	-2.193	-4.275	-0.017
38	A	67	THR	0	0.016	0.016	3.703	7.052	7.838	0.006	-0.205	-0.587	-0.001
39	A	68	THR	0	-0.062	-0.055	5.077	-5.817	-5.778	-0.001	-0.016	-0.021	0.000
5	A	34	TYR	0	0.025	0.018	7.524	-0.945	-0.945	0.000	0.000	0.000	0.000
6	A	35	SER	0	0.023	0.002	9.997	0.031	0.031	0.000	0.000	0.000	0.000
7	A	36	THR	0	-0.014	-0.019	5.946	-1.327	-1.327	0.000	0.000	0.000	0.000
8	A	37	PHE	0	0.047	0.017	6.779	0.700	0.700	0.000	0.000	0.000	0.000
9	A	38	LEU	0	0.008	0.002	7.548	2.451	2.451	0.000	0.000	0.000	0.000
10	A	39	GLN	0	0.016	0.008	10.156	3.245	3.245	0.000	0.000	0.000	0.000
12	A	41	VAL	0	-0.004	-0.012	8.553	1.919	1.919	0.000	0.000	0.000	0.000
13	A	42	ASN	0	-0.029	-0.023	11.443	3.621	3.621	0.000	0.000	0.000	0.000
14	A	43	ASN	0	-0.066	-0.020	9.523	4.415	4.415	0.000	0.000	0.000	0.000
15	A	44	ASP	-1	-0.842	-0.907	12.514	-34.559	-34.559	0.000	0.000	0.000	0.000
16	A	45	GLN	0	0.019	0.021	6.116	-1.392	-1.392	0.000	0.000	0.000	0.000
17	A	46	VAL	0	-0.002	-0.003	7.586	-2.216	-2.216	0.000	0.000	0.000	0.000
18	A	47	ARG	1	0.904	0.942	9.477	50.184	50.184	0.000	0.000	0.000	0.000
19	A	48	GLU	-1	-0.929	-0.957	11.326	-39.112	-39.112	0.000	0.000	0.000	0.000
20	A	49	ALA	0	0.011	-0.006	11.144	-5.441	-5.441	0.000	0.000	0.000	0.000
21	A	50	ARG	1	0.865	0.934	11.853	45.604	45.604	0.000	0.000	0.000	0.000
22	A	51	ILE	0	-0.022	-0.013	12.443	-3.697	-3.697	0.000	0.000	0.000	0.000
23	A	52	ASN	0	0.018	0.023	12.900	4.062	4.062	0.000	0.000	0.000	0.000
24	A	53	GLY	0	0.058	0.015	15.082	-0.323	-0.323	0.000	0.000	0.000	0.000
25	A	54	ARG	1	0.836	0.917	14.365	38.481	38.481	0.000	0.000	0.000	0.000
26	A	55	GLU	-1	-0.829	-0.918	9.343	-59.746	-59.746	0.000	0.000	0.000	0.000
27	A	56	ILE	0	0.007	0.011	10.440	3.006	3.006	0.000	0.000	0.000	0.000
28	A	57	ASN	0	0.009	0.008	6.969	-13.918	-13.918	0.000	0.000	0.000	0.000
29	A	58	VAL	0	0.015	0.018	6.778	6.947	6.947	0.000	0.000	0.000	0.000
30	A	59	THR	0	-0.043	-0.027	7.563	-5.397	-5.397	0.000	0.000	0.000	0.000
32	A	61	LYS	1	0.802	0.883	7.567	39.788	39.788	0.000	0.000	0.000	0.000
33	A	62	ASP	-1	-0.836	-0.912	6.469	-65.759	-65.759	0.000	0.000	0.000	0.000
34	A	63	SER	0	-0.087	-0.043	8.734	0.247	0.247	0.000	0.000	0.000	0.000
36	A	65	ARG	1	0.877	0.926	5.027	66.519	66.519	0.000	0.000	0.000	0.000
40	A	69	TYR	0	-0.035	-0.030	7.739	4.000	4.000	0.000	0.000	0.000	0.000
41	A	70	ILE	0	0.009	0.015	11.306	0.120	0.120	0.000	0.000	0.000	0.000
42	A	71	PRO	0	-0.031	0.003	14.286	0.312	0.312	0.000	0.000	0.000	0.000
43	A	72	VAL	0	0.045	0.005	16.556	1.204	1.204	0.000	0.000	0.000	0.000
44	A	73	GLN	0	0.001	-0.001	19.256	-0.754	-0.754	0.000	0.000	0.000	0.000
45	A	74	ASP	-1	-0.767	-0.876	18.120	-29.054	-29.054	0.000	0.000	0.000	0.000
46	A	75	PRO	0	0.017	-0.004	19.411	-1.124	-1.124	0.000	0.000	0.000	0.000
47	A	76	LYS	1	0.903	0.943	18.319	29.194	29.194	0.000	0.000	0.000	0.000
48	A	77	LEU	0	-0.028	0.006	13.682	-0.720	-0.720	0.000	0.000	0.000	0.000
49	A	78	LEU	0	0.019	0.003	16.928	-0.858	-0.858	0.000	0.000	0.000	0.000
50	A	79	ASP	-1	-0.901	-0.950	19.133	-25.088	-25.088	0.000	0.000	0.000	0.000
51	A	80	ASN	0	0.000	-0.019	16.154	1.111	1.111	0.000	0.000	0.000	0.000
52	A	81	LEU	0	-0.011	-0.010	13.113	-0.854	-0.854	0.000	0.000	0.000	0.000
53	A	82	LEU	0	-0.017	0.002	16.631	0.125	0.125	0.000	0.000	0.000	0.000
54	A	83	THR	0	-0.025	-0.012	19.585	0.626	0.626	0.000	0.000	0.000	0.000
55	A	84	LYS	1	0.904	0.958	15.694	31.540	31.540	0.000	0.000	0.000	0.000
56	A	85	ASN	0	-0.034	-0.002	17.423	-0.678	-0.678	0.000	0.000	0.000	0.000
57	A	86	VAL	0	0.021	0.016	12.984	-0.648	-0.648	0.000	0.000	0.000	0.000
58	A	87	LYS	1	0.834	0.918	15.555	31.488	31.488	0.000	0.000	0.000	0.000
59	A	88	VAL	0	0.038	0.021	15.472	-2.711	-2.711	0.000	0.000	0.000	0.000
60	A	89	VAL	0	-0.028	-0.021	16.187	1.488	1.488	0.000	0.000	0.000	0.000
61	A	90	GLY	0	0.024	0.016	16.944	-1.682	-1.682	0.000	0.000	0.000	0.000
62	A	91	GLU	-1	-0.879	-0.947	14.456	-38.885	-38.885	0.000	0.000	0.000	0.000
63	A	92	PRO	-1	-0.925	-0.948	19.095	-27.731	-27.731	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:ARG)