FMO DATABASE

FMODB ID: 2MGKR

Calculation Name: 2VSV-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2VSV

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IUC4

Base Structure: X-ray

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	97
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-673528.294179
FMO2-HF: Nuclear repulsion	635336.389147
FMO2-HF: Total energy	-38191.905032
FMO2-MP2: Total energy	-38301.112394

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:-15:SER)

Summations of interaction energy for fragment #1(A:-15:SER)

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.
-92.327	-90.017	2.339	-1.927	-2.723	-0.014

Interaction energy analysis for fragmet #1(A:-15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.919

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	-13	GLY	0	0.052	0.017	3.558	-1.237	0.340	0.007	-0.695	-0.889	-0.002
5	A	-11	ASP	-1	-0.838	-0.891	4.438	-39.820	-39.700	-0.001	-0.008	-0.112	0.000
6	A	-10	LEU	0	0.045	0.017	1.880	-1.418	-0.805	2.333	-1.224	-1.722	-0.012
4	A	-12	VAL	0	0.011	0.009	5.926	4.443	4.443	0.000	0.000	0.000	0.000
7	A	-9	GLY	0	-0.012	0.006	5.972	3.825	3.825	0.000	0.000	0.000	0.000
8	A	-8	THR	0	-0.052	-0.051	9.169	2.971	2.971	0.000	0.000	0.000	0.000
9	A	-7	GLU	-1	-0.929	-0.956	7.521	-29.620	-29.620	0.000	0.000	0.000	0.000
10	A	-6	ASN	0	-0.004	-0.012	8.318	2.816	2.816	0.000	0.000	0.000	0.000
11	A	-5	LEU	0	-0.009	-0.003	11.562	1.664	1.664	0.000	0.000	0.000	0.000
12	A	-4	TYR	0	0.001	0.007	13.626	1.526	1.526	0.000	0.000	0.000	0.000
13	A	-3	PHE	0	-0.017	-0.015	13.982	1.139	1.139	0.000	0.000	0.000	0.000
14	A	-2	GLN	0	0.005	0.000	15.302	1.046	1.046	0.000	0.000	0.000	0.000
15	A	-1	SER	0	-0.018	-0.021	17.644	1.001	1.001	0.000	0.000	0.000	0.000
16	A	0	MET	0	-0.044	-0.011	18.548	0.894	0.894	0.000	0.000	0.000	0.000
17	A	514	PRO	0	-0.053	-0.032	20.695	0.032	0.032	0.000	0.000	0.000	0.000
18	A	515	ARG	1	0.823	0.910	20.283	13.427	13.427	0.000	0.000	0.000	0.000
19	A	516	SER	0	-0.097	-0.083	23.213	0.446	0.446	0.000	0.000	0.000	0.000
20	A	517	ILE	0	0.005	0.006	24.513	-0.311	-0.311	0.000	0.000	0.000	0.000
21	A	518	ARG	1	0.863	0.917	27.648	9.940	9.940	0.000	0.000	0.000	0.000
22	A	519	PHE	0	0.002	-0.025	30.337	-0.208	-0.208	0.000	0.000	0.000	0.000
23	A	520	THR	0	0.057	0.026	32.791	0.017	0.017	0.000	0.000	0.000	0.000
24	A	521	ALA	0	-0.025	0.003	36.136	-0.160	-0.160	0.000	0.000	0.000	0.000
25	A	522	GLU	-1	-0.817	-0.899	37.148	-7.920	-7.920	0.000	0.000	0.000	0.000
26	A	523	GLU	-1	-0.964	-0.974	39.599	-7.137	-7.137	0.000	0.000	0.000	0.000
27	A	524	GLY	0	-0.032	-0.009	42.375	0.167	0.167	0.000	0.000	0.000	0.000
28	A	525	ASP	-1	-0.967	-0.982	39.311	-7.791	-7.791	0.000	0.000	0.000	0.000
29	A	526	LEU	0	-0.039	-0.018	35.813	-0.134	-0.134	0.000	0.000	0.000	0.000
30	A	527	GLY	0	0.029	0.012	34.989	-0.275	-0.275	0.000	0.000	0.000	0.000
31	A	528	PHE	0	-0.019	-0.023	32.365	-0.280	-0.280	0.000	0.000	0.000	0.000
32	A	529	THR	0	-0.024	-0.009	34.337	0.188	0.188	0.000	0.000	0.000	0.000
33	A	530	LEU	0	0.023	0.015	34.020	-0.245	-0.245	0.000	0.000	0.000	0.000
34	A	531	ARG	1	0.860	0.913	30.477	9.782	9.782	0.000	0.000	0.000	0.000
35	A	532	GLY	0	0.022	0.017	34.623	-0.200	-0.200	0.000	0.000	0.000	0.000
36	A	533	ASN	0	-0.030	-0.037	36.173	0.277	0.277	0.000	0.000	0.000	0.000
37	A	534	ALA	0	-0.024	0.024	35.906	-0.076	-0.076	0.000	0.000	0.000	0.000
38	A	535	PRO	0	0.050	0.036	30.243	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	536	VAL	0	-0.059	-0.025	33.389	0.073	0.073	0.000	0.000	0.000	0.000
40	A	537	GLN	0	0.010	0.016	27.842	0.103	0.103	0.000	0.000	0.000	0.000
41	A	538	VAL	0	0.031	0.019	28.836	0.422	0.422	0.000	0.000	0.000	0.000
42	A	539	HIS	0	-0.052	-0.038	29.978	-0.347	-0.347	0.000	0.000	0.000	0.000
43	A	540	PHE	0	-0.017	-0.007	30.685	-0.240	-0.240	0.000	0.000	0.000	0.000
44	A	541	LEU	0	0.012	0.003	27.245	0.124	0.124	0.000	0.000	0.000	0.000
45	A	542	ASP	-1	-0.829	-0.905	31.164	-8.967	-8.967	0.000	0.000	0.000	0.000
46	A	543	PRO	0	0.001	-0.002	28.580	-0.176	-0.176	0.000	0.000	0.000	0.000
47	A	544	TYR	0	-0.024	-0.020	28.951	-0.368	-0.368	0.000	0.000	0.000	0.000
48	A	545	CYS	0	-0.061	0.008	31.497	0.036	0.036	0.000	0.000	0.000	0.000
49	A	546	SER	0	0.051	0.003	30.589	-0.443	-0.443	0.000	0.000	0.000	0.000
50	A	547	ALA	0	0.049	0.016	29.821	-0.327	-0.327	0.000	0.000	0.000	0.000
51	A	548	SER	0	-0.032	-0.019	27.119	-0.575	-0.575	0.000	0.000	0.000	0.000
52	A	549	VAL	0	-0.029	-0.008	25.723	-0.577	-0.577	0.000	0.000	0.000	0.000
53	A	550	ALA	0	-0.028	-0.008	25.405	-0.439	-0.439	0.000	0.000	0.000	0.000
54	A	551	GLY	0	-0.020	0.000	23.007	-0.318	-0.318	0.000	0.000	0.000	0.000
55	A	552	ALA	0	-0.003	0.007	23.175	-0.412	-0.412	0.000	0.000	0.000	0.000
56	A	553	ARG	1	0.830	0.880	21.669	12.460	12.460	0.000	0.000	0.000	0.000
57	A	554	GLU	-1	-0.866	-0.934	25.191	-11.094	-11.094	0.000	0.000	0.000	0.000
58	A	555	GLY	0	-0.052	-0.028	25.379	-0.407	-0.407	0.000	0.000	0.000	0.000
59	A	556	ASP	-1	-0.756	-0.839	23.680	-12.617	-12.617	0.000	0.000	0.000	0.000
60	A	557	TYR	0	-0.024	-0.023	25.302	0.781	0.781	0.000	0.000	0.000	0.000
61	A	558	ILE	0	0.046	0.011	27.737	-0.263	-0.263	0.000	0.000	0.000	0.000
62	A	559	VAL	0	-0.032	-0.027	27.203	0.264	0.264	0.000	0.000	0.000	0.000
63	A	560	SER	0	-0.065	-0.044	30.436	0.059	0.059	0.000	0.000	0.000	0.000
64	A	561	ILE	0	0.068	0.038	32.040	-0.173	-0.173	0.000	0.000	0.000	0.000
65	A	562	GLN	0	0.026	0.007	33.867	0.270	0.270	0.000	0.000	0.000	0.000
66	A	563	LEU	0	-0.066	-0.034	33.364	-0.277	-0.277	0.000	0.000	0.000	0.000
67	A	564	VAL	0	-0.007	0.008	35.574	0.147	0.147	0.000	0.000	0.000	0.000
68	A	565	ASP	-1	-0.818	-0.915	33.659	-9.378	-9.378	0.000	0.000	0.000	0.000
69	A	566	CYS	0	-0.032	-0.016	33.436	0.285	0.285	0.000	0.000	0.000	0.000
70	A	567	LYS	1	0.889	0.931	29.645	9.883	9.883	0.000	0.000	0.000	0.000
71	A	568	TRP	0	-0.027	-0.006	33.758	0.031	0.031	0.000	0.000	0.000	0.000
72	A	569	LEU	0	-0.021	0.018	37.131	0.238	0.238	0.000	0.000	0.000	0.000
73	A	570	THR	0	-0.015	-0.056	38.025	-0.144	-0.144	0.000	0.000	0.000	0.000
74	A	571	LEU	0	0.032	0.006	37.853	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	572	SER	0	-0.050	-0.027	39.762	0.068	0.068	0.000	0.000	0.000	0.000
76	A	573	GLU	-1	-0.833	-0.891	41.334	-7.228	-7.228	0.000	0.000	0.000	0.000
77	A	574	VAL	0	0.062	0.029	35.419	0.024	0.024	0.000	0.000	0.000	0.000
78	A	575	MET	0	0.010	0.010	38.773	0.046	0.046	0.000	0.000	0.000	0.000
79	A	576	LYS	1	0.889	0.943	40.527	6.742	6.742	0.000	0.000	0.000	0.000
80	A	577	LEU	0	0.009	0.007	38.693	0.081	0.081	0.000	0.000	0.000	0.000
81	A	578	LEU	0	0.034	0.030	35.027	0.030	0.030	0.000	0.000	0.000	0.000
82	A	579	LYS	1	0.952	0.974	39.140	6.861	6.861	0.000	0.000	0.000	0.000
83	A	580	SER	0	-0.114	-0.074	42.069	0.142	0.142	0.000	0.000	0.000	0.000
84	A	581	PHE	0	0.024	0.016	38.094	0.070	0.070	0.000	0.000	0.000	0.000
85	A	582	GLY	0	-0.036	-0.007	42.110	0.057	0.057	0.000	0.000	0.000	0.000
86	A	583	GLU	-1	-0.918	-0.963	41.294	-7.062	-7.062	0.000	0.000	0.000	0.000
87	A	584	ASP	-1	-0.966	-0.970	40.419	-7.292	-7.292	0.000	0.000	0.000	0.000
88	A	585	GLU	-1	-0.908	-0.967	33.918	-9.248	-9.248	0.000	0.000	0.000	0.000
89	A	586	ILE	0	-0.007	0.016	34.773	0.087	0.087	0.000	0.000	0.000	0.000
90	A	587	GLU	-1	-0.831	-0.870	29.741	-10.384	-10.384	0.000	0.000	0.000	0.000
91	A	588	MET	0	-0.020	-0.010	29.277	0.358	0.358	0.000	0.000	0.000	0.000
92	A	589	LYS	1	0.830	0.911	27.258	9.878	9.878	0.000	0.000	0.000	0.000
93	A	590	VAL	0	0.014	0.004	24.108	0.326	0.326	0.000	0.000	0.000	0.000
94	A	591	VAL	0	0.006	0.018	22.859	-0.382	-0.382	0.000	0.000	0.000	0.000
95	A	592	SER	0	0.010	-0.020	20.095	0.286	0.286	0.000	0.000	0.000	0.000
96	A	593	LEU	0	-0.114	-0.050	17.920	-0.055	-0.055	0.000	0.000	0.000	0.000
97	A	594	LEU	-1	-0.910	-0.948	22.127	-12.072	-12.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-15:SER)