FMO DATABASE

FMODB ID: 7Y58K

Calculation Name: 1MVP-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1MVP

Chain ID: A

ChEMBL ID:

UniProt ID: P26315

Base Structure: X-ray

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	112
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-864257.038925
FMO2-HF: Nuclear repulsion	819570.834205
FMO2-HF: Total energy	-44686.20472
FMO2-MP2: Total energy	-44812.991504

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:LEU)

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

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.
-174.865	-166.674	29.544	-16.731	-21.002	-0.171

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.798 / q_NPA : 0.891

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	MET	0	-0.048	-0.016	2.752	3.696	5.314	0.266	0.177	-2.060	-0.001
4	A	4	THR	0	0.027	0.025	4.516	0.149	0.205	-0.001	-0.007	-0.049	0.000
13	A	13	VAL	0	0.026	0.014	2.237	-2.635	-2.594	1.276	-0.292	-1.025	-0.001
36	A	36	LEU	0	-0.013	-0.004	2.297	-1.158	-0.892	1.838	-0.284	-1.819	-0.002
72	A	84	VAL	0	-0.011	-0.007	2.629	1.141	1.468	0.696	-0.180	-0.843	-0.001
73	A	85	ILE	0	-0.023	-0.009	5.161	-2.848	-2.758	-0.001	-0.007	-0.081	0.000
74	A	86	ASN	0	-0.034	-0.039	2.156	-16.005	-12.974	5.428	-4.455	-4.004	-0.040
75	A	87	ARG	1	0.945	0.956	5.066	32.755	32.807	-0.001	-0.005	-0.046	0.000
80	A	92	GLU	-1	-0.777	-0.858	1.715	-141.584	-140.233	17.323	-10.964	-7.709	-0.121
81	A	93	ARG	1	0.916	0.958	5.228	37.003	37.021	-0.001	-0.004	-0.013	0.000
105	A	117	LEU	0	-0.049	-0.037	2.494	-1.473	-0.804	0.416	-0.167	-0.918	-0.001
107	A	119	LEU	0	-0.051	-0.025	2.287	-2.043	-1.371	2.305	-0.543	-2.435	-0.004
5	A	5	MET	0	-0.037	-0.012	5.673	0.326	0.326	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.846	-0.926	9.484	-17.668	-17.668	0.000	0.000	0.000	0.000
7	A	7	HIS	0	-0.009	-0.002	12.318	0.953	0.953	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.848	0.912	15.491	13.354	13.354	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.892	-0.928	11.834	-17.376	-17.376	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.949	0.966	11.239	16.285	16.285	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.067	0.029	5.943	-0.439	-0.439	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.046	-0.026	6.833	-0.360	-0.360	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.889	0.944	5.632	23.413	23.413	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.023	0.004	6.494	-3.280	-3.280	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.019	0.002	8.590	2.196	2.196	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.002	0.012	11.278	-0.932	-0.932	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.022	-0.022	13.778	0.463	0.463	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.030	0.002	16.776	-0.187	-0.187	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.008	-0.026	18.674	0.503	0.503	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.033	0.038	21.444	0.409	0.409	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.009	-0.007	24.708	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.019	-0.005	27.615	0.560	0.560	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.000	0.014	27.244	-0.362	-0.362	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.017	-0.013	23.554	0.036	0.036	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.873	0.913	26.459	10.346	10.346	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.003	0.004	21.640	-0.106	-0.106	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.854	0.922	21.547	12.041	12.041	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.035	0.016	16.585	-0.321	-0.321	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.004	0.018	16.006	0.634	0.634	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.002	0.002	12.094	-0.516	-0.516	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.053	0.031	11.213	0.870	0.870	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.038	-0.039	9.895	-1.502	-1.502	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.006	0.019	8.112	1.388	1.388	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.031	-0.016	7.475	-1.613	-1.613	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.839	-0.927	6.471	-17.632	-17.632	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.014	-0.004	9.519	0.107	0.107	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.002	0.005	10.874	0.858	0.858	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.015	0.000	12.771	0.907	0.907	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.837	-0.908	13.334	-16.202	-16.202	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.049	-0.027	14.046	-0.490	-0.490	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.018	-0.034	10.945	-0.662	-0.662	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.060	-0.023	12.952	1.116	1.116	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.010	0.005	13.445	-0.770	-0.770	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.026	-0.040	15.736	1.050	1.050	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.794	-0.913	17.878	-11.102	-11.102	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.985	-0.970	19.641	-12.225	-12.225	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.806	-0.855	15.384	-16.015	-16.015	0.000	0.000	0.000	0.000
50	A	50	TRP	0	-0.041	-0.032	17.794	-0.738	-0.738	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.011	0.008	18.990	0.626	0.626	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.007	-0.010	22.214	0.147	0.147	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.828	-0.895	25.509	-10.653	-10.653	0.000	0.000	0.000	0.000
54	A	54	TRP	0	-0.018	-0.013	17.263	-0.099	-0.099	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.014	0.008	24.131	0.040	0.040	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.018	-0.012	22.908	-0.428	-0.428	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.020	-0.012	24.965	0.457	0.457	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.956	-0.983	26.281	-9.288	-9.288	0.000	0.000	0.000	0.000
59	A	59	ALA	-1	-0.950	-0.962	24.229	-10.855	-10.855	0.000	0.000	0.000	0.000
60	A	72	PRO	1	0.860	0.905	25.271	10.698	10.698	0.000	0.000	0.000	0.000
61	A	73	MET	0	0.053	0.032	20.473	-0.280	-0.280	0.000	0.000	0.000	0.000
62	A	74	ARG	1	0.785	0.890	23.314	11.534	11.534	0.000	0.000	0.000	0.000
63	A	75	LYS	1	0.924	0.973	21.090	11.918	11.918	0.000	0.000	0.000	0.000
64	A	76	SER	0	0.029	-0.005	19.692	0.557	0.557	0.000	0.000	0.000	0.000
65	A	77	ARG	1	0.827	0.884	21.710	10.725	10.725	0.000	0.000	0.000	0.000
66	A	78	ASP	-1	-0.774	-0.875	22.662	-11.458	-11.458	0.000	0.000	0.000	0.000
67	A	79	MET	0	0.008	0.034	18.510	-0.397	-0.397	0.000	0.000	0.000	0.000
68	A	80	ILE	0	-0.036	-0.014	15.024	0.250	0.250	0.000	0.000	0.000	0.000
69	A	81	GLU	-1	-0.899	-0.950	13.273	-20.466	-20.466	0.000	0.000	0.000	0.000
70	A	82	VAL	0	-0.014	-0.016	8.705	0.401	0.401	0.000	0.000	0.000	0.000
71	A	83	GLY	0	0.066	0.035	8.743	-1.906	-1.906	0.000	0.000	0.000	0.000
76	A	88	ASP	-1	-0.826	-0.888	6.971	-35.835	-35.835	0.000	0.000	0.000	0.000
77	A	89	GLY	0	-0.013	0.001	8.600	2.631	2.631	0.000	0.000	0.000	0.000
78	A	90	SER	0	-0.058	-0.045	6.165	-1.461	-1.461	0.000	0.000	0.000	0.000
79	A	91	LEU	0	-0.014	-0.013	6.545	-3.999	-3.999	0.000	0.000	0.000	0.000
82	A	94	PRO	0	0.006	0.012	8.283	-1.724	-1.724	0.000	0.000	0.000	0.000
83	A	95	LEU	0	-0.038	-0.008	7.706	1.065	1.065	0.000	0.000	0.000	0.000
84	A	96	LEU	0	0.007	-0.001	11.380	0.924	0.924	0.000	0.000	0.000	0.000
85	A	97	LEU	0	0.018	0.001	11.137	0.133	0.133	0.000	0.000	0.000	0.000
86	A	98	PHE	0	-0.014	-0.017	15.623	0.628	0.628	0.000	0.000	0.000	0.000
87	A	99	PRO	0	0.009	0.022	14.604	0.308	0.308	0.000	0.000	0.000	0.000
88	A	100	ALA	0	0.030	0.014	16.627	0.877	0.877	0.000	0.000	0.000	0.000
89	A	101	VAL	0	0.017	0.019	17.780	-0.583	-0.583	0.000	0.000	0.000	0.000
90	A	102	ALA	0	0.006	-0.011	19.791	0.683	0.683	0.000	0.000	0.000	0.000
91	A	103	MET	0	0.022	0.030	20.316	-0.507	-0.507	0.000	0.000	0.000	0.000
92	A	104	VAL	0	0.006	0.016	16.519	0.232	0.232	0.000	0.000	0.000	0.000
93	A	105	ARG	1	0.917	0.949	17.756	13.534	13.534	0.000	0.000	0.000	0.000
94	A	106	GLY	0	0.015	-0.002	14.973	-0.067	-0.067	0.000	0.000	0.000	0.000
95	A	107	SER	0	-0.018	-0.035	12.311	0.210	0.210	0.000	0.000	0.000	0.000
96	A	108	ILE	0	-0.044	-0.017	10.752	-0.900	-0.900	0.000	0.000	0.000	0.000
97	A	109	LEU	0	-0.004	-0.010	5.294	0.304	0.304	0.000	0.000	0.000	0.000
98	A	110	GLY	0	0.080	0.042	8.736	-0.740	-0.740	0.000	0.000	0.000	0.000
99	A	111	ARG	1	0.824	0.872	9.368	15.552	15.552	0.000	0.000	0.000	0.000
100	A	112	ASP	-1	-0.791	-0.847	10.950	-21.162	-21.162	0.000	0.000	0.000	0.000
101	A	113	CYS	0	-0.022	-0.020	6.784	-1.040	-1.040	0.000	0.000	0.000	0.000
102	A	114	LEU	0	-0.039	-0.028	5.074	-3.463	-3.463	0.000	0.000	0.000	0.000
103	A	115	GLN	0	-0.013	0.003	7.031	-2.071	-2.071	0.000	0.000	0.000	0.000
104	A	116	GLY	0	0.004	0.009	9.562	-0.508	-0.508	0.000	0.000	0.000	0.000
106	A	118	GLY	0	-0.032	-0.002	5.300	-6.138	-6.138	0.000	0.000	0.000	0.000
108	A	120	ARG	1	0.961	0.973	5.981	35.163	35.163	0.000	0.000	0.000	0.000
109	A	121	LEU	0	0.000	0.003	7.192	-2.018	-2.018	0.000	0.000	0.000	0.000
110	A	122	THR	0	-0.075	-0.065	8.857	1.439	1.439	0.000	0.000	0.000	0.000
111	A	123	ASN	0	-0.032	-0.019	10.883	-0.897	-0.897	0.000	0.000	0.000	0.000
112	A	124	LEU	-1	-0.879	-0.903	12.669	-21.241	-21.241	0.000	0.000	0.000	0.000

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