FMO DATABASE

FMODB ID: 9QJM2

Calculation Name: 1VH6-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VH6

Chain ID: A

ChEMBL ID:

UniProt ID: P39739

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	102
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-669347.116622
FMO2-HF: Nuclear repulsion	627117.39652
FMO2-HF: Total energy	-42229.720102
FMO2-MP2: Total energy	-42348.81687

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:18:ALA)

Summations of interaction energy for fragment #1(A:18: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.
-94.935	-89.408	4.603	-5.502	-4.629	-0.057

Interaction energy analysis for fragmet #1(A:18:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.898

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	20	PRO	0	0.017	0.014	3.803	4.540	5.588	-0.018	-0.320	-0.710	0.000
5	A	22	GLU	-1	-0.835	-0.906	2.317	-95.553	-91.074	4.621	-5.182	-3.919	-0.057
4	A	21	GLY	0	0.086	0.039	6.360	3.480	3.480	0.000	0.000	0.000	0.000
6	A	23	LEU	0	0.036	0.016	6.535	3.328	3.328	0.000	0.000	0.000	0.000
7	A	24	THR	0	0.060	0.033	9.053	1.822	1.822	0.000	0.000	0.000	0.000
8	A	25	LEU	0	0.016	0.009	9.338	2.007	2.007	0.000	0.000	0.000	0.000
9	A	26	MET	0	-0.030	-0.016	8.264	2.344	2.344	0.000	0.000	0.000	0.000
10	A	27	LEU	0	0.040	0.025	11.560	1.730	1.730	0.000	0.000	0.000	0.000
11	A	28	TYR	0	0.037	0.014	14.548	1.241	1.241	0.000	0.000	0.000	0.000
12	A	29	ASN	0	-0.037	-0.027	12.970	2.199	2.199	0.000	0.000	0.000	0.000
13	A	30	GLY	0	-0.022	0.002	15.680	0.872	0.872	0.000	0.000	0.000	0.000
14	A	31	CYS	0	-0.007	0.003	17.384	1.197	1.197	0.000	0.000	0.000	0.000
15	A	32	LEU	0	0.017	0.003	18.333	0.845	0.845	0.000	0.000	0.000	0.000
16	A	33	LYS	1	0.911	0.964	17.869	17.035	17.035	0.000	0.000	0.000	0.000
17	A	34	PHE	0	0.000	-0.009	19.438	0.495	0.495	0.000	0.000	0.000	0.000
18	A	35	ILE	0	0.060	0.023	23.560	0.597	0.597	0.000	0.000	0.000	0.000
19	A	36	ARG	1	0.925	0.971	20.551	14.428	14.428	0.000	0.000	0.000	0.000
20	A	37	LEU	0	-0.013	-0.005	23.859	0.361	0.361	0.000	0.000	0.000	0.000
21	A	38	ALA	0	0.008	0.001	27.287	0.409	0.409	0.000	0.000	0.000	0.000
22	A	39	ALA	0	-0.004	0.002	29.332	0.376	0.376	0.000	0.000	0.000	0.000
23	A	40	GLN	0	0.025	-0.005	27.699	-0.054	-0.054	0.000	0.000	0.000	0.000
24	A	41	ALA	0	-0.035	-0.007	31.460	0.268	0.268	0.000	0.000	0.000	0.000
25	A	42	ILE	0	-0.029	-0.022	33.219	0.275	0.275	0.000	0.000	0.000	0.000
26	A	43	GLU	-1	-0.958	-0.974	34.804	-8.813	-8.813	0.000	0.000	0.000	0.000
27	A	44	ASN	0	-0.072	-0.031	34.324	0.299	0.299	0.000	0.000	0.000	0.000
28	A	45	ASP	-1	-0.884	-0.928	37.709	-7.523	-7.523	0.000	0.000	0.000	0.000
29	A	46	ASP	-1	-0.826	-0.881	34.217	-9.219	-9.219	0.000	0.000	0.000	0.000
30	A	47	MET	0	0.059	0.010	34.901	-0.416	-0.416	0.000	0.000	0.000	0.000
31	A	48	GLU	-1	-0.892	-0.937	34.682	-8.657	-8.657	0.000	0.000	0.000	0.000
32	A	49	ARG	1	0.856	0.892	30.375	9.204	9.204	0.000	0.000	0.000	0.000
33	A	50	LYS	1	0.881	0.945	29.999	8.516	8.516	0.000	0.000	0.000	0.000
34	A	51	ASN	0	-0.049	-0.016	30.646	-0.147	-0.147	0.000	0.000	0.000	0.000
35	A	52	GLU	-1	-0.805	-0.897	26.799	-11.911	-11.911	0.000	0.000	0.000	0.000
36	A	53	ASN	0	-0.082	-0.059	25.421	-0.919	-0.919	0.000	0.000	0.000	0.000
37	A	54	LEU	0	0.033	0.015	25.816	-0.441	-0.441	0.000	0.000	0.000	0.000
38	A	55	ILE	0	0.026	0.024	26.836	-0.250	-0.250	0.000	0.000	0.000	0.000
39	A	56	LYS	1	0.834	0.919	22.304	12.349	12.349	0.000	0.000	0.000	0.000
40	A	57	ALA	0	0.003	-0.007	22.467	-0.591	-0.591	0.000	0.000	0.000	0.000
41	A	58	GLN	0	-0.011	-0.015	23.332	-0.174	-0.174	0.000	0.000	0.000	0.000
42	A	59	ASN	0	0.033	0.011	22.938	0.183	0.183	0.000	0.000	0.000	0.000
43	A	60	ILE	0	-0.018	-0.004	17.966	-0.388	-0.388	0.000	0.000	0.000	0.000
44	A	61	ILE	0	-0.027	-0.017	20.074	-0.434	-0.434	0.000	0.000	0.000	0.000
45	A	62	GLN	0	-0.014	-0.013	22.561	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	63	GLU	-1	-0.895	-0.935	17.332	-16.238	-16.238	0.000	0.000	0.000	0.000
47	A	64	LEU	0	-0.041	-0.029	15.832	-0.414	-0.414	0.000	0.000	0.000	0.000
48	A	65	ASN	0	0.006	-0.003	19.168	-0.101	-0.101	0.000	0.000	0.000	0.000
49	A	66	PHE	0	0.024	0.023	20.439	0.275	0.275	0.000	0.000	0.000	0.000
50	A	67	THR	0	0.023	0.003	15.441	0.113	0.113	0.000	0.000	0.000	0.000
51	A	68	LEU	0	-0.056	-0.022	18.896	-0.157	-0.157	0.000	0.000	0.000	0.000
52	A	69	ASN	0	-0.051	-0.040	20.375	0.473	0.473	0.000	0.000	0.000	0.000
53	A	70	ARG	1	0.846	0.905	20.342	12.349	12.349	0.000	0.000	0.000	0.000
54	A	71	ASN	0	0.003	-0.012	15.648	0.351	0.351	0.000	0.000	0.000	0.000
55	A	72	ILE	0	-0.061	-0.020	19.896	0.063	0.063	0.000	0.000	0.000	0.000
56	A	73	GLU	-1	-0.845	-0.878	23.165	-11.252	-11.252	0.000	0.000	0.000	0.000
57	A	74	LEU	0	0.007	0.003	19.199	0.235	0.235	0.000	0.000	0.000	0.000
58	A	75	SER	0	-0.015	0.004	22.587	0.215	0.215	0.000	0.000	0.000	0.000
59	A	76	ALA	0	0.019	-0.011	20.340	-0.560	-0.560	0.000	0.000	0.000	0.000
60	A	77	SER	0	-0.056	-0.023	20.741	-0.412	-0.412	0.000	0.000	0.000	0.000
61	A	78	MET	0	0.057	0.038	17.431	-0.290	-0.290	0.000	0.000	0.000	0.000
62	A	79	GLY	0	-0.004	0.002	16.462	-0.830	-0.830	0.000	0.000	0.000	0.000
63	A	80	ALA	0	0.033	0.008	16.765	-0.693	-0.693	0.000	0.000	0.000	0.000
64	A	81	MET	0	-0.009	0.009	18.963	0.048	0.048	0.000	0.000	0.000	0.000
65	A	82	TYR	0	0.018	-0.003	13.179	-0.425	-0.425	0.000	0.000	0.000	0.000
66	A	83	ASP	-1	-0.920	-0.953	14.344	-19.542	-19.542	0.000	0.000	0.000	0.000
67	A	84	TYR	0	-0.147	-0.090	15.706	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	85	MET	0	0.020	0.019	15.230	0.043	0.043	0.000	0.000	0.000	0.000
69	A	86	TYR	0	-0.010	0.003	8.562	-1.099	-1.099	0.000	0.000	0.000	0.000
70	A	87	ARG	1	0.940	0.964	13.206	15.958	15.958	0.000	0.000	0.000	0.000
71	A	88	ARG	1	0.921	0.959	15.909	13.267	13.267	0.000	0.000	0.000	0.000
72	A	89	LEU	0	0.035	0.025	12.217	0.311	0.311	0.000	0.000	0.000	0.000
73	A	90	VAL	0	-0.026	-0.010	11.889	0.010	0.010	0.000	0.000	0.000	0.000
74	A	91	GLN	0	-0.025	-0.019	14.349	0.496	0.496	0.000	0.000	0.000	0.000
75	A	92	ALA	0	0.046	0.007	16.935	0.636	0.636	0.000	0.000	0.000	0.000
76	A	93	ASN	0	-0.039	-0.009	13.104	1.183	1.183	0.000	0.000	0.000	0.000
77	A	94	ILE	0	-0.027	-0.012	15.989	0.598	0.598	0.000	0.000	0.000	0.000
78	A	95	LYS	1	0.876	0.933	18.808	12.828	12.828	0.000	0.000	0.000	0.000
79	A	96	ASN	0	-0.042	-0.010	20.218	0.492	0.492	0.000	0.000	0.000	0.000
80	A	97	ASP	-1	-0.857	-0.925	20.863	-11.835	-11.835	0.000	0.000	0.000	0.000
81	A	98	THR	0	0.042	-0.008	21.107	-0.461	-0.461	0.000	0.000	0.000	0.000
82	A	99	GLY	0	0.028	0.028	22.684	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	100	MET	0	-0.078	-0.037	20.034	-0.301	-0.301	0.000	0.000	0.000	0.000
84	A	101	LEU	0	-0.030	-0.011	16.594	-0.517	-0.517	0.000	0.000	0.000	0.000
85	A	102	ALA	0	0.056	0.029	19.456	-0.298	-0.298	0.000	0.000	0.000	0.000
86	A	103	GLU	-1	-0.788	-0.854	21.778	-13.050	-13.050	0.000	0.000	0.000	0.000
87	A	104	VAL	0	-0.022	-0.026	15.514	-0.062	-0.062	0.000	0.000	0.000	0.000
88	A	105	GLU	-1	-0.948	-0.969	18.485	-14.077	-14.077	0.000	0.000	0.000	0.000
89	A	106	GLY	0	0.027	0.027	19.467	0.169	0.169	0.000	0.000	0.000	0.000
90	A	107	TYR	0	-0.026	-0.041	19.257	0.154	0.154	0.000	0.000	0.000	0.000
91	A	108	VAL	0	-0.011	-0.011	15.340	-0.188	-0.188	0.000	0.000	0.000	0.000
92	A	109	THR	0	-0.065	-0.028	18.129	-0.112	-0.112	0.000	0.000	0.000	0.000
93	A	110	ASP	-1	-0.873	-0.931	21.211	-11.597	-11.597	0.000	0.000	0.000	0.000
94	A	111	PHE	0	-0.028	-0.041	18.040	0.161	0.161	0.000	0.000	0.000	0.000
95	A	112	ARG	1	0.818	0.903	18.480	13.284	13.284	0.000	0.000	0.000	0.000
96	A	113	ASP	-1	-0.837	-0.907	19.878	-12.043	-12.043	0.000	0.000	0.000	0.000
97	A	114	ALA	0	-0.013	-0.011	23.039	0.358	0.358	0.000	0.000	0.000	0.000
98	A	115	TRP	0	-0.009	-0.008	17.847	0.183	0.183	0.000	0.000	0.000	0.000
99	A	116	LYS	1	0.911	0.942	21.950	12.869	12.869	0.000	0.000	0.000	0.000
100	A	117	GLN	0	-0.053	-0.026	23.592	0.573	0.573	0.000	0.000	0.000	0.000
101	A	118	ALA	0	-0.028	-0.006	24.003	0.309	0.309	0.000	0.000	0.000	0.000
102	A	119	ILE	-1	-0.978	-0.966	20.889	-11.142	-11.142	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:ALA)