FMO DATABASE

FMODB ID: LR799

Calculation Name: 4V8P-A-Xray547

Preferred Name:

Target Type:

Ligand Name: magnesium ion | zinc ion

Ligand 3-letter code: MG | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4V8P

Chain ID: A

ChEMBL ID:

UniProt ID: Q245F2

Base Structure: X-ray

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	65
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-282097.371526
FMO2-HF: Nuclear repulsion	256162.840724
FMO2-HF: Total energy	-25934.530802
FMO2-MP2: Total energy	-26012.086629

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
139.855	141.076	-0.012	-0.562	-0.647	0

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.892 / q_NPA : 0.940

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].
3	A	4	SER	0	0.044	0.027	3.875	2.741	3.962	-0.012	-0.562	-0.647
4	A	5	LYS	1	0.945	0.979	6.240	22.524	22.524	0.000	0.000	0.000
5	A	6	ASN	0	0.024	0.009	8.988	-0.762	-0.762	0.000	0.000	0.000
6	A	7	SER	0	0.083	0.048	10.847	1.149	1.149	0.000	0.000	0.000
7	A	8	THR	0	-0.037	-0.041	14.416	0.090	0.090	0.000	0.000	0.000
8	A	9	ASN	0	0.065	0.030	16.840	-0.152	-0.152	0.000	0.000	0.000
9	A	10	LYS	1	0.983	1.000	19.574	14.565	14.565	0.000	0.000	0.000
10	A	11	ASN	0	0.033	0.005	20.640	0.693	0.693	0.000	0.000	0.000
11	A	12	GLN	0	0.111	0.066	18.764	0.922	0.922	0.000	0.000	0.000
12	A	13	ILE	0	0.069	0.046	23.409	0.428	0.428	0.000	0.000	0.000
13	A	14	SER	0	0.039	0.034	25.947	0.353	0.353	0.000	0.000	0.000
14	A	15	LYS	1	0.884	0.925	20.441	13.900	13.900	0.000	0.000	0.000
15	A	16	SER	0	-0.064	-0.032	26.974	0.389	0.389	0.000	0.000	0.000
16	A	17	HIS	0	0.056	0.014	29.132	0.424	0.424	0.000	0.000	0.000
17	A	18	ARG	1	0.867	0.946	25.436	11.389	11.389	0.000	0.000	0.000
18	A	19	ASN	0	0.015	0.015	31.498	0.326	0.326	0.000	0.000	0.000
19	A	20	GLY	0	0.035	0.019	34.254	0.295	0.295	0.000	0.000	0.000
20	A	21	ILE	0	0.011	0.006	33.328	-0.109	-0.109	0.000	0.000	0.000
21	A	22	LYS	1	0.857	0.926	34.858	8.652	8.652	0.000	0.000	0.000
22	A	23	LYS	1	0.998	0.997	36.894	7.368	7.368	0.000	0.000	0.000
23	A	24	PRO	0	-0.001	0.003	39.453	0.040	0.040	0.000	0.000	0.000
24	A	25	LYS	1	0.947	0.968	41.677	6.846	6.846	0.000	0.000	0.000
25	A	26	ASP	-1	-0.868	-0.929	45.270	-6.369	-6.369	0.000	0.000	0.000
26	A	27	HIS	0	-0.026	-0.016	46.444	0.172	0.172	0.000	0.000	0.000
27	A	28	ARG	1	0.958	0.988	50.090	5.439	5.439	0.000	0.000	0.000
28	A	29	HIS	0	-0.013	-0.007	52.896	0.027	0.027	0.000	0.000	0.000
29	A	30	ILE	0	0.077	0.041	47.642	-0.111	-0.111	0.000	0.000	0.000
30	A	31	SER	0	-0.036	-0.014	46.133	0.018	0.018	0.000	0.000	0.000
31	A	32	THR	0	0.004	-0.020	48.448	-0.011	-0.011	0.000	0.000	0.000
32	A	33	LYS	1	0.983	0.988	40.982	7.428	7.428	0.000	0.000	0.000
33	A	34	GLY	0	0.049	0.029	46.954	0.004	0.004	0.000	0.000	0.000
34	A	35	VAL	0	-0.002	0.015	47.769	0.092	0.092	0.000	0.000	0.000
35	A	36	ASN	0	0.063	0.028	51.573	0.051	0.051	0.000	0.000	0.000
36	A	37	PRO	0	0.065	0.001	52.732	0.102	0.102	0.000	0.000	0.000
37	A	38	ARG	1	0.945	0.979	55.574	5.420	5.420	0.000	0.000	0.000
38	A	39	PHE	0	0.087	0.045	56.568	0.082	0.082	0.000	0.000	0.000
39	A	40	LEU	0	0.005	0.005	52.929	0.077	0.077	0.000	0.000	0.000
40	A	41	ARG	1	0.917	0.960	57.136	5.435	5.435	0.000	0.000	0.000
41	A	42	ASN	0	0.065	0.030	60.716	0.099	0.099	0.000	0.000	0.000
42	A	43	ARG	1	0.971	0.996	55.691	5.531	5.531	0.000	0.000	0.000
43	A	44	ARG	1	0.927	0.952	55.213	5.560	5.560	0.000	0.000	0.000
44	A	45	ARG	1	0.957	0.981	62.090	4.834	4.834	0.000	0.000	0.000
45	A	46	ALA	0	0.050	0.028	64.761	0.063	0.063	0.000	0.000	0.000
46	A	47	ILE	0	-0.001	0.002	61.027	0.028	0.028	0.000	0.000	0.000
47	A	48	LYS	1	0.906	0.961	64.277	4.872	4.872	0.000	0.000	0.000
48	A	49	ASN	0	0.091	0.021	67.388	0.019	0.019	0.000	0.000	0.000
49	A	50	ASP	-1	-0.820	-0.869	68.587	-4.481	-4.481	0.000	0.000	0.000
50	A	51	PRO	0	0.029	0.013	70.357	-0.046	-0.046	0.000	0.000	0.000
51	A	52	SER	0	-0.050	-0.037	70.399	-0.002	-0.002	0.000	0.000	0.000
52	A	53	ILE	0	-0.090	-0.033	64.958	-0.064	-0.064	0.000	0.000	0.000
53	A	54	LYS	1	1.033	1.001	67.833	4.615	4.615	0.000	0.000	0.000
54	A	55	LYS	1	0.784	0.897	66.972	4.512	4.512	0.000	0.000	0.000
55	A	56	SER	0	0.012	0.016	66.344	0.035	0.035	0.000	0.000	0.000
56	A	57	LYS	1	1.074	1.021	68.227	4.289	4.289	0.000	0.000	0.000
57	A	58	ASN	0	-0.002	-0.011	69.533	0.101	0.101	0.000	0.000	0.000
58	A	59	LEU	0	-0.069	-0.026	65.601	-0.007	-0.007	0.000	0.000	0.000
59	A	60	GLU	-1	-0.828	-0.925	69.712	-4.378	-4.378	0.000	0.000	0.000
60	A	61	LYS	1	0.928	0.961	72.672	4.209	4.209	0.000	0.000	0.000
61	A	62	LYS	1	0.888	0.952	68.210	4.614	4.614	0.000	0.000	0.000
62	A	63	VAL	0	0.039	0.016	70.197	0.020	0.020	0.000	0.000	0.000
63	A	64	ASN	0	-0.025	-0.012	73.215	0.009	0.009	0.000	0.000	0.000
64	A	65	LYS	1	0.863	0.943	76.122	4.029	4.029	0.000	0.000	0.000
65	A	66	GLU	-2	-1.872	-1.922	71.886	-8.533	-8.533	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)