FMO DATABASE

FMODB ID: 7K2QK

Calculation Name: 1V2Y-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 1V2Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VIK1

Base Structure: SolutionNMR

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	105
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-762653.96883
FMO2-HF: Nuclear repulsion	721137.650349
FMO2-HF: Total energy	-41516.318481
FMO2-MP2: Total energy	-41636.385213

3D Structure

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:GLY)

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

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.
83.11	83.919	-0.014	-0.293	-0.502	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.921

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	3	SER	0	-0.007	0.008	3.837	2.836	3.645	-0.014	-0.293	-0.502	-0.001
4	A	4	GLY	0	0.056	0.034	6.717	2.457	2.457	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.007	-0.003	9.691	1.190	1.190	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.028	-0.021	10.615	0.344	0.344	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.002	0.010	12.866	0.685	0.685	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.067	-0.032	15.869	-0.075	-0.075	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.001	0.003	19.373	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.012	-0.001	22.584	0.195	0.195	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.878	0.929	25.490	10.523	10.523	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.018	-0.004	28.837	0.095	0.095	0.000	0.000	0.000	0.000
13	A	13	CYS	0	0.039	0.022	31.471	0.123	0.123	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.812	0.892	35.010	8.889	8.889	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.028	-0.027	37.104	0.074	0.074	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.895	-0.920	40.554	-7.314	-7.314	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.066	0.038	39.854	0.149	0.149	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.866	-0.915	35.803	-8.889	-8.889	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.000	-0.010	31.522	-0.137	-0.137	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.038	-0.012	30.293	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.001	0.000	26.111	-0.150	-0.150	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.006	0.000	24.894	-0.303	-0.303	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.003	0.001	19.000	-0.220	-0.220	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.004	0.005	20.188	0.174	0.174	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.065	0.018	15.636	-0.763	-0.763	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.029	-0.012	15.438	1.657	1.657	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.024	-0.013	17.056	0.594	0.594	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.045	0.040	18.872	0.260	0.260	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.038	-0.023	21.322	0.209	0.209	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.064	0.039	25.008	-0.139	-0.139	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.008	0.002	27.338	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.909	-0.946	21.533	-14.115	-14.115	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.057	0.035	24.829	-0.120	-0.120	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.923	0.992	26.646	9.867	9.867	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.867	0.921	24.647	12.759	12.759	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.008	0.013	23.927	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.007	0.001	25.627	0.081	0.081	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.014	0.015	29.056	0.195	0.195	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.915	0.964	23.675	12.620	12.620	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.028	0.003	26.286	-0.201	-0.201	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.007	-0.006	27.371	0.122	0.122	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.010	-0.011	29.123	-0.266	-0.266	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.003	0.001	23.330	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.920	0.976	27.411	10.929	10.929	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.032	0.007	29.296	0.119	0.119	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.926	-0.956	27.785	-11.288	-11.288	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.859	0.923	21.553	13.589	13.589	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.942	-0.972	29.268	-9.892	-9.892	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.003	0.023	32.731	0.312	0.312	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.028	-0.020	34.312	0.341	0.341	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.001	-0.011	34.809	-0.245	-0.245	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.005	0.008	33.607	-0.132	-0.132	0.000	0.000	0.000	0.000
53	A	53	HIS	0	0.023	0.006	36.548	0.239	0.239	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.016	0.014	36.012	0.168	0.168	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.025	0.019	38.168	-0.223	-0.223	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.065	0.003	33.851	0.097	0.097	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.008	0.005	37.160	-0.112	-0.112	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.021	0.013	38.719	0.049	0.049	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.003	0.015	37.162	0.088	0.088	0.000	0.000	0.000	0.000
60	A	60	TRP	0	0.051	-0.006	32.010	0.104	0.104	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.892	0.960	37.304	7.346	7.346	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.083	-0.040	40.503	0.324	0.324	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.042	-0.029	39.058	0.184	0.184	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.016	-0.008	36.514	-0.314	-0.314	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.011	0.008	30.678	0.023	0.023	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.009	-0.013	34.518	0.130	0.130	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.017	0.001	31.150	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.039	0.024	33.773	0.219	0.219	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.022	0.021	36.264	0.165	0.165	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.926	-0.968	33.144	-9.022	-9.022	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.937	0.965	35.151	7.543	7.543	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.015	-0.010	30.227	-0.129	-0.129	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.037	-0.035	33.381	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.874	-0.930	32.018	-9.086	-9.086	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.833	-0.940	29.806	-10.348	-10.348	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.922	0.940	28.026	10.493	10.493	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.878	0.956	27.527	9.834	9.834	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.978	0.967	21.463	13.436	13.436	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.053	0.023	24.047	0.331	0.331	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.910	0.942	21.150	13.547	13.547	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.871	-0.916	24.492	-11.202	-11.202	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.025	-0.018	27.335	0.453	0.453	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.052	0.038	28.054	0.252	0.252	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.004	0.016	25.673	-0.145	-0.145	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.884	0.927	20.025	13.343	13.343	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.028	-0.030	18.340	0.626	0.626	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.942	0.975	22.026	13.234	13.234	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.784	-0.878	24.955	-10.282	-10.282	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.881	-0.937	27.616	-9.874	-9.874	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.006	0.013	29.230	0.251	0.251	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.014	0.013	31.773	0.096	0.096	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.014	-0.021	33.888	-0.129	-0.129	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.007	0.002	37.058	0.206	0.206	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.918	0.961	40.091	6.591	6.591	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.932	0.962	42.025	7.386	7.386	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.004	0.000	44.155	0.063	0.063	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.011	0.003	47.451	0.025	0.025	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.007	0.014	50.237	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.997	1.000	52.596	5.956	5.956	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.013	-0.003	47.311	-0.154	-0.154	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.007	-0.001	48.495	0.179	0.179	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.005	0.005	48.376	-0.119	-0.119	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.007	-0.026	45.545	0.024	0.024	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.053	-0.034	48.770	0.036	0.036	0.000	0.000	0.000	0.000
105	A	105	GLY	-1	-0.926	-0.941	51.317	-5.825	-5.825	0.000	0.000	0.000	0.000

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