FMO DATABASE

FMODB ID: YY4Y2

Calculation Name: 2V94-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V94

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UY20

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-764630.217836
FMO2-HF: Nuclear repulsion	724420.183012
FMO2-HF: Total energy	-40210.034824
FMO2-MP2: Total energy	-40327.155603

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:-3:PHE)

Summations of interaction energy for fragment #1(A:-3:PHE)

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.
-13.842	-8.739	5.291	-4.169	-6.225	-0.028

Interaction energy analysis for fragmet #1(A:-3:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.006

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	-1	LEU	0	0.011	0.008	2.180	-6.805	-4.659	4.726	-2.839	-4.034	-0.017
4	A	0	GLU	-1	-0.894	-0.934	2.436	-7.909	-4.993	0.566	-1.330	-2.152	-0.011
5	A	1	MET	0	-0.076	-0.037	4.968	0.625	0.666	-0.001	0.000	-0.039	0.000
6	A	2	GLU	-1	-0.948	-0.981	7.893	-0.554	-0.554	0.000	0.000	0.000	0.000
7	A	3	ILE	0	-0.019	-0.012	9.453	0.065	0.065	0.000	0.000	0.000	0.000
8	A	4	LYS	1	0.972	0.988	13.212	0.321	0.321	0.000	0.000	0.000	0.000
9	A	5	ILE	0	0.009	0.003	15.533	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	6	THR	0	-0.052	-0.039	19.061	0.016	0.016	0.000	0.000	0.000	0.000
11	A	7	GLU	-1	-0.932	-0.971	21.574	-0.117	-0.117	0.000	0.000	0.000	0.000
12	A	8	VAL	0	0.032	0.023	23.918	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	9	LYS	1	0.934	0.976	26.396	0.116	0.116	0.000	0.000	0.000	0.000
14	A	10	GLU	-1	-0.771	-0.846	29.563	-0.096	-0.096	0.000	0.000	0.000	0.000
15	A	11	ASN	0	-0.005	0.010	32.245	0.013	0.013	0.000	0.000	0.000	0.000
16	A	12	LYS	1	0.960	0.956	34.853	0.068	0.068	0.000	0.000	0.000	0.000
17	A	13	LEU	0	0.014	0.018	37.731	0.003	0.003	0.000	0.000	0.000	0.000
18	A	14	ILE	0	-0.014	-0.008	35.598	0.001	0.001	0.000	0.000	0.000	0.000
19	A	15	GLY	0	-0.002	0.020	35.981	0.000	0.000	0.000	0.000	0.000	0.000
20	A	16	ARG	1	0.819	0.886	31.239	0.116	0.116	0.000	0.000	0.000	0.000
21	A	17	LYS	1	0.858	0.940	26.462	0.107	0.107	0.000	0.000	0.000	0.000
22	A	18	GLU	-1	-0.832	-0.900	28.299	-0.128	-0.128	0.000	0.000	0.000	0.000
23	A	19	ILE	0	0.034	0.010	21.953	0.007	0.007	0.000	0.000	0.000	0.000
24	A	20	TYR	0	0.013	0.011	23.236	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	21	PHE	0	0.019	0.003	17.036	0.003	0.003	0.000	0.000	0.000	0.000
26	A	22	GLU	-1	-0.950	-0.982	16.036	-0.329	-0.329	0.000	0.000	0.000	0.000
27	A	23	ILE	0	0.005	0.006	12.476	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	24	TYR	0	-0.011	-0.011	8.457	0.086	0.086	0.000	0.000	0.000	0.000
29	A	25	HIS	0	0.006	0.009	9.156	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	26	PRO	0	0.021	0.008	6.168	0.145	0.145	0.000	0.000	0.000	0.000
31	A	27	GLY	0	0.022	-0.002	8.187	-0.227	-0.227	0.000	0.000	0.000	0.000
32	A	28	GLU	-1	-0.856	-0.916	8.774	-1.696	-1.696	0.000	0.000	0.000	0.000
33	A	29	PRO	0	-0.036	-0.006	11.557	0.146	0.146	0.000	0.000	0.000	0.000
34	A	30	THR	0	-0.032	-0.021	13.654	-0.079	-0.079	0.000	0.000	0.000	0.000
35	A	31	PRO	0	0.042	0.028	12.823	0.004	0.004	0.000	0.000	0.000	0.000
36	A	32	SER	0	0.018	0.002	14.841	0.108	0.108	0.000	0.000	0.000	0.000
37	A	33	ARG	1	0.880	0.919	17.104	0.267	0.267	0.000	0.000	0.000	0.000
38	A	34	LYS	1	0.979	0.996	16.974	0.441	0.441	0.000	0.000	0.000	0.000
39	A	35	ASP	-1	-0.882	-0.938	13.146	-0.723	-0.723	0.000	0.000	0.000	0.000
40	A	36	VAL	0	-0.013	-0.018	14.558	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	37	LYS	1	0.856	0.946	16.067	0.257	0.257	0.000	0.000	0.000	0.000
42	A	38	GLY	0	0.015	0.006	15.922	0.036	0.036	0.000	0.000	0.000	0.000
43	A	39	LYS	1	0.988	0.986	8.853	1.120	1.120	0.000	0.000	0.000	0.000
44	A	40	LEU	0	-0.005	0.007	14.380	0.050	0.050	0.000	0.000	0.000	0.000
45	A	41	VAL	0	-0.008	-0.008	17.466	0.035	0.035	0.000	0.000	0.000	0.000
46	A	42	ALA	0	-0.001	0.011	14.981	0.036	0.036	0.000	0.000	0.000	0.000
47	A	43	MET	0	-0.066	-0.031	12.749	0.057	0.057	0.000	0.000	0.000	0.000
48	A	44	LEU	0	-0.071	-0.052	16.713	0.031	0.031	0.000	0.000	0.000	0.000
49	A	45	ASP	-1	-0.937	-0.933	19.981	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	46	LEU	0	-0.071	-0.030	21.617	0.010	0.010	0.000	0.000	0.000	0.000
51	A	47	ASN	0	0.096	0.041	23.018	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	48	PRO	0	0.032	0.002	21.968	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	49	GLU	-1	-0.951	-0.984	23.926	-0.116	-0.116	0.000	0.000	0.000	0.000
54	A	50	THR	0	-0.001	-0.006	27.271	0.001	0.001	0.000	0.000	0.000	0.000
55	A	51	THR	0	-0.026	-0.015	22.369	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	52	VAL	0	-0.007	-0.006	25.435	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	53	ILE	0	-0.016	-0.001	20.100	0.000	0.000	0.000	0.000	0.000	0.000
58	A	54	GLN	0	0.028	0.024	24.329	0.012	0.012	0.000	0.000	0.000	0.000
59	A	55	TYR	0	-0.071	-0.080	24.082	0.010	0.010	0.000	0.000	0.000	0.000
60	A	56	ILE	0	0.074	0.038	18.398	0.001	0.001	0.000	0.000	0.000	0.000
61	A	57	ARG	1	0.864	0.952	21.658	0.246	0.246	0.000	0.000	0.000	0.000
62	A	58	SER	0	0.087	0.032	18.323	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	59	TYR	0	-0.026	-0.029	19.465	0.042	0.042	0.000	0.000	0.000	0.000
64	A	60	PHE	0	0.048	0.021	19.483	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	61	GLY	0	-0.003	0.010	20.175	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	62	SER	0	-0.061	-0.036	16.975	0.002	0.002	0.000	0.000	0.000	0.000
67	A	63	TYR	0	0.071	0.049	11.853	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	64	LYS	1	0.943	0.989	12.885	0.383	0.383	0.000	0.000	0.000	0.000
69	A	65	SER	0	0.004	-0.017	15.205	0.064	0.064	0.000	0.000	0.000	0.000
70	A	66	LYS	1	0.884	0.946	17.285	0.320	0.320	0.000	0.000	0.000	0.000
71	A	67	GLY	0	0.004	0.004	19.936	0.006	0.006	0.000	0.000	0.000	0.000
72	A	68	TYR	0	-0.006	-0.001	21.178	0.020	0.020	0.000	0.000	0.000	0.000
73	A	69	ALA	0	0.014	0.010	22.634	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	70	LYS	1	0.792	0.879	24.666	0.170	0.170	0.000	0.000	0.000	0.000
75	A	71	TYR	0	-0.014	-0.010	25.948	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	72	TYR	0	0.014	-0.020	27.878	0.014	0.014	0.000	0.000	0.000	0.000
77	A	73	TYR	0	-0.069	-0.090	30.183	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	74	ASP	-1	-0.864	-0.928	32.781	-0.065	-0.065	0.000	0.000	0.000	0.000
79	A	75	LYS	1	1.019	0.993	33.193	0.082	0.082	0.000	0.000	0.000	0.000
80	A	76	ASP	-1	-0.863	-0.934	34.436	-0.077	-0.077	0.000	0.000	0.000	0.000
81	A	77	ARG	1	0.884	0.945	36.630	0.074	0.074	0.000	0.000	0.000	0.000
82	A	78	MET	0	-0.042	-0.015	30.889	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	79	LEU	0	-0.042	-0.025	34.379	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	80	TYR	0	-0.028	-0.001	36.798	0.001	0.001	0.000	0.000	0.000	0.000
85	A	81	ILE	0	-0.078	-0.017	35.583	0.001	0.001	0.000	0.000	0.000	0.000
86	A	82	GLU	-1	-0.798	-0.863	32.026	-0.150	-0.150	0.000	0.000	0.000	0.000
87	A	83	PRO	0	0.028	0.018	34.297	0.003	0.003	0.000	0.000	0.000	0.000
88	A	84	GLU	-1	-0.801	-0.918	33.976	-0.120	-0.120	0.000	0.000	0.000	0.000
89	A	85	TYR	0	-0.031	-0.017	32.249	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	86	ILE	0	-0.067	-0.036	29.157	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	87	LEU	0	0.052	0.025	28.984	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	88	ILE	0	0.002	0.011	29.165	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	89	ARG	1	0.899	0.951	26.367	0.204	0.204	0.000	0.000	0.000	0.000
94	A	90	ASP	-1	-0.819	-0.906	24.721	-0.270	-0.270	0.000	0.000	0.000	0.000
95	A	91	GLY	0	-0.065	-0.042	24.815	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	92	ILE	0	-0.048	-0.014	26.045	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:PHE)