FMO DATABASE

FMODB ID: NZQMQ

Calculation Name: 1VK8-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VK8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYV6

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	93
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-665040.518479
FMO2-HF: Nuclear repulsion	627979.139265
FMO2-HF: Total energy	-37061.379214
FMO2-MP2: Total energy	-37170.589915

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:PRO)

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

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.
-114.28	-108.213	1.842	-3.193	-4.715	-0.029

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.856 / q_NPA : 0.912

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	4	VAL	0	0.058	0.047	3.852	-1.314	0.485	-0.015	-0.799	-0.985	-0.001
48	A	49	GLU	-1	-0.811	-0.905	4.655	-48.430	-48.264	-0.001	-0.024	-0.141	0.000
80	A	81	ALA	0	0.032	0.015	4.276	-7.484	-7.216	-0.001	-0.028	-0.239	0.000
81	A	82	GLY	0	-0.015	-0.009	3.309	3.247	3.680	0.041	-0.128	-0.346	0.000
82	A	83	GLY	0	-0.033	-0.034	2.591	-19.240	-15.899	1.761	-2.268	-2.834	-0.027
83	A	84	ILE	0	-0.081	-0.016	3.530	7.189	7.249	0.057	0.054	-0.170	-0.001
4	A	5	THR	0	0.003	-0.001	6.199	1.593	1.593	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.000	0.001	9.942	0.632	0.632	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.008	-0.007	12.486	0.408	0.408	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.005	0.005	15.762	0.545	0.545	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.884	0.936	18.390	12.615	12.615	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.025	0.009	22.062	-0.067	-0.067	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.015	-0.010	25.054	0.213	0.213	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.025	0.022	28.512	0.023	0.023	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.036	-0.025	30.980	0.191	0.191	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.061	-0.031	34.034	0.180	0.180	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.902	-0.950	36.500	-7.644	-7.644	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.902	-0.965	37.133	-8.491	-8.491	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.029	0.019	37.275	-0.175	-0.175	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.818	0.896	35.298	8.732	8.732	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.046	-0.015	31.449	-0.334	-0.334	0.000	0.000	0.000	0.000
19	A	20	HIS	0	0.065	0.005	31.430	-0.526	-0.526	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.826	-0.888	31.247	-9.113	-9.113	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.022	-0.025	29.210	-0.205	-0.205	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.024	-0.012	26.167	-0.469	-0.469	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.876	-0.934	26.656	-10.855	-10.855	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.789	0.868	27.307	9.940	9.940	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.010	-0.006	23.666	-0.447	-0.447	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.009	0.010	22.871	-0.779	-0.779	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.801	-0.858	22.749	-11.494	-11.494	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.884	0.962	21.538	13.025	13.025	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.017	0.015	17.656	-0.600	-0.600	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.062	-0.033	18.335	-0.715	-0.715	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.093	-0.069	19.656	-0.266	-0.266	0.000	0.000	0.000	0.000
32	A	33	TRP	0	0.008	-0.008	15.323	-0.259	-0.259	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.002	0.014	15.346	-0.956	-0.956	0.000	0.000	0.000	0.000
34	A	35	MET	0	-0.052	-0.011	10.759	-1.043	-1.043	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.881	0.942	12.122	24.918	24.918	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.002	-0.014	13.835	-1.103	-1.103	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.795	-0.857	16.578	-15.989	-15.989	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.001	0.002	18.973	-0.265	-0.265	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.039	0.029	22.045	0.257	0.257	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.015	-0.026	23.228	0.195	0.195	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.017	0.003	23.859	0.203	0.203	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.021	-0.014	19.727	-0.086	-0.086	0.000	0.000	0.000	0.000
43	A	44	THR	0	0.071	0.034	19.002	0.368	0.368	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.013	0.018	14.053	-0.510	-0.510	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.015	0.012	12.263	0.412	0.412	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.782	-0.895	8.664	-29.608	-29.608	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.007	-0.016	7.939	1.177	1.177	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.030	0.001	5.896	5.156	5.156	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.924	-0.969	7.583	-24.663	-24.663	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.847	-0.937	9.291	-23.175	-23.175	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.011	-0.011	9.082	2.815	2.815	0.000	0.000	0.000	0.000
53	A	54	MET	0	-0.038	-0.015	11.464	2.961	2.961	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.824	-0.900	13.577	-17.892	-17.892	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.819	0.908	14.232	20.795	20.795	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.028	0.013	15.989	1.411	1.411	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.800	0.898	16.720	18.953	18.953	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.868	-0.927	19.141	-15.364	-15.364	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.015	-0.007	19.985	0.834	0.834	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.006	-0.005	22.270	0.713	0.713	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.915	0.941	23.116	13.141	13.141	0.000	0.000	0.000	0.000
62	A	63	TYR	0	-0.013	0.006	25.148	0.417	0.417	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.050	0.015	24.457	0.462	0.462	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.919	-0.942	28.012	-9.948	-9.948	0.000	0.000	0.000	0.000
65	A	66	GLN	0	-0.086	-0.037	29.616	0.720	0.720	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.019	0.005	29.375	0.370	0.370	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.016	0.006	31.381	0.317	0.317	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.868	0.926	31.802	8.929	8.929	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.960	0.980	31.763	9.371	9.371	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.011	0.011	25.170	0.096	0.096	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.033	-0.001	25.606	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.001	0.000	20.799	0.018	0.018	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.027	-0.024	20.949	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.013	0.000	15.074	-0.246	-0.246	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.916	-0.941	15.827	-17.554	-17.554	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.027	-0.022	9.978	-0.984	-0.984	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.813	-0.880	9.864	-24.625	-24.625	0.000	0.000	0.000	0.000
78	A	79	TYR	0	0.010	-0.009	6.020	-4.373	-4.373	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.909	0.963	5.600	35.340	35.340	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.021	-0.022	6.646	-1.379	-1.379	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.035	-0.011	8.666	1.560	1.560	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.946	-0.968	11.712	-19.682	-19.682	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.822	-0.899	8.139	-30.823	-30.823	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.783	0.883	11.479	23.143	23.143	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.020	-0.017	14.606	1.225	1.225	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.026	-0.022	15.510	1.153	1.153	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.897	0.956	17.991	16.166	16.166	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.066	-0.040	19.197	0.462	0.462	0.000	0.000	0.000	0.000
93	A	94	ARG	0	-0.080	-0.054	19.016	2.424	2.424	0.000	0.000	0.000	0.000

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