FMO DATABASE

FMODB ID: LNVQ9

Calculation Name: 2P2E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P2E

Chain ID: A

ChEMBL ID:

UniProt ID: Q1WRG6

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1017802.710037
FMO2-HF: Nuclear repulsion	969863.37058
FMO2-HF: Total energy	-47939.339457
FMO2-MP2: Total energy	-48076.451404

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:LEU)

Summations of interaction energy for fragment #1(A:3: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.
-17.412	-3.972	12.038	-7.736	-17.741	-0.048

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.005

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	5	ILE	0	0.033	0.025	3.780	-1.928	0.329	-0.033	-1.082	-1.142	0.002
4	A	6	THR	0	-0.030	-0.009	6.219	0.257	0.257	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.024	-0.026	9.961	-0.047	-0.047	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.014	-0.025	12.484	0.042	0.042	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.842	-0.927	15.982	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.881	-0.943	19.062	-0.129	-0.129	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.031	-0.014	15.357	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.036	0.019	16.035	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.887	0.943	17.056	0.097	0.097	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.825	0.910	18.955	0.191	0.191	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.025	0.003	14.022	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	16	GLN	0	0.052	0.052	18.233	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.916	0.950	20.504	0.111	0.111	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.019	-0.001	18.137	0.004	0.004	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.038	0.016	15.555	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.942	-0.968	18.264	-0.088	-0.088	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.839	-0.898	21.076	-0.110	-0.110	0.000	0.000	0.000	0.000
20	A	22	SER	0	0.036	0.016	20.760	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.068	-0.030	20.932	0.000	0.000	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.012	-0.002	18.925	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.069	-0.036	13.586	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.011	0.013	11.957	0.009	0.009	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.016	-0.011	10.631	-0.059	-0.059	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.006	0.009	4.849	0.047	0.047	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.765	-0.884	8.331	-0.459	-0.459	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.003	0.014	9.430	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.794	-0.916	11.256	-0.239	-0.239	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.668	-0.812	13.812	-0.340	-0.340	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.009	0.007	16.482	0.024	0.024	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.065	-0.034	14.958	0.029	0.029	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.034	0.014	15.574	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.035	-0.036	16.897	0.015	0.015	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.052	0.016	15.499	0.011	0.011	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.023	0.018	18.207	0.008	0.008	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.797	0.883	19.278	0.205	0.205	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.011	0.004	21.428	0.017	0.017	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.016	0.009	21.628	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.032	-0.024	22.590	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	CYS	0	0.025	0.021	20.222	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.033	0.019	19.595	0.025	0.025	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.026	0.014	18.892	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.102	-0.073	17.870	0.019	0.019	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.040	-0.030	14.359	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.794	-0.899	13.485	-0.366	-0.366	0.000	0.000	0.000	0.000
47	A	49	PHE	0	-0.056	-0.022	6.803	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.797	0.881	11.420	0.355	0.355	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.013	-0.007	10.295	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.006	0.013	13.146	0.052	0.052	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.034	-0.006	14.547	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.049	0.022	16.363	0.020	0.020	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.046	0.011	19.004	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.785	0.893	17.702	0.121	0.121	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.867	-0.942	20.239	-0.118	-0.118	0.000	0.000	0.000	0.000
56	A	58	MET	0	0.006	0.021	20.068	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.862	-0.942	18.877	-0.188	-0.188	0.000	0.000	0.000	0.000
58	A	60	TYR	0	0.036	0.013	13.424	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.895	0.955	12.642	0.226	0.226	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.830	0.908	13.867	0.163	0.163	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.799	-0.887	13.765	-0.239	-0.239	0.000	0.000	0.000	0.000
62	A	64	TYR	0	-0.048	-0.045	10.135	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	65	ASN	0	-0.003	-0.012	9.700	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.838	-0.865	4.793	-0.948	-0.802	-0.001	-0.003	-0.142	0.000
65	A	67	VAL	0	-0.043	-0.045	5.980	0.094	0.094	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.011	0.028	2.379	-2.693	-1.245	1.925	-0.732	-2.641	0.000
67	A	69	ASP	-1	-0.838	-0.911	4.174	0.337	0.743	0.001	-0.064	-0.344	0.000
68	A	70	SER	0	0.022	-0.022	6.076	-0.244	-0.244	0.000	0.000	0.000	0.000
69	A	71	ASN	0	0.005	0.004	8.664	0.052	0.052	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.024	-0.008	11.645	0.042	0.042	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.023	0.022	12.037	0.013	0.013	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.780	0.891	8.068	0.048	0.048	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.048	0.032	6.755	0.080	0.080	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.013	-0.019	6.961	-0.152	-0.152	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.009	-0.042	2.663	-2.551	-0.577	1.122	-0.771	-2.325	-0.009
76	A	78	LYS	1	0.825	0.927	7.388	0.431	0.431	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.054	0.029	6.614	-0.089	-0.089	0.000	0.000	0.000	0.000
78	A	80	TYR	0	-0.032	-0.070	6.379	-0.113	-0.113	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.019	-0.009	6.887	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.897	0.927	2.073	-0.845	-0.387	2.727	-0.673	-2.512	0.004
81	A	83	MET	0	-0.086	-0.035	3.900	-0.779	-0.451	0.002	-0.105	-0.225	-0.001
82	A	84	TYR	0	-0.043	-0.025	6.071	0.117	0.117	0.000	0.000	0.000	0.000
83	A	85	MET	0	-0.058	-0.014	2.367	-0.592	-0.679	3.029	-0.633	-2.308	-0.002
84	A	86	ASP	-1	-0.718	-0.849	4.211	-0.717	-0.454	0.000	-0.050	-0.213	0.000
85	A	87	ASP	-1	-0.881	-0.946	2.367	-5.254	-1.281	1.915	-2.401	-3.487	-0.026
86	A	88	ASN	0	-0.141	-0.085	2.774	-0.738	0.928	0.665	-1.030	-1.301	-0.015
87	A	89	MET	0	0.026	0.030	2.491	-0.566	0.042	0.686	-0.192	-1.101	-0.001
88	A	90	LYS	1	0.922	0.960	6.882	0.303	0.303	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.058	0.037	9.041	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.030	-0.020	11.863	0.066	0.066	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.002	-0.007	15.533	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.034	-0.006	18.479	0.018	0.018	0.000	0.000	0.000	0.000
93	A	95	THR	0	0.054	0.019	20.826	0.006	0.006	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.043	-0.018	24.027	0.013	0.013	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.046	0.022	22.094	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	SER	0	0.020	0.012	23.546	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	99	LEU	0	-0.004	0.004	18.991	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.028	0.017	14.802	0.016	0.016	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.791	0.907	14.484	0.232	0.232	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.022	0.012	7.113	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	103	THR	0	0.015	-0.001	10.827	0.030	0.030	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.017	-0.011	8.211	-0.115	-0.115	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.878	-0.937	8.333	0.023	0.023	0.000	0.000	0.000	0.000
104	A	106	ASN	0	-0.104	-0.066	7.927	0.179	0.179	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.033	-0.019	8.880	0.020	0.020	0.000	0.000	0.000	0.000
106	A	108	GLY	0	-0.018	0.010	11.463	0.045	0.045	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.874	-0.952	11.907	-0.324	-0.324	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.008	0.014	7.094	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	111	MET	0	-0.011	0.018	11.268	0.030	0.030	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.009	0.010	13.236	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.048	-0.046	16.428	0.024	0.024	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.005	0.010	11.302	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.013	-0.013	15.007	0.015	0.015	0.000	0.000	0.000	0.000
114	A	116	ILE	0	0.006	-0.017	15.576	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.017	-0.007	17.132	0.016	0.016	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.771	-0.878	18.457	-0.186	-0.186	0.000	0.000	0.000	0.000
117	A	119	PHE	0	-0.040	-0.020	19.092	0.012	0.012	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.762	0.845	21.044	0.158	0.158	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.975	-0.975	23.164	-0.113	-0.113	0.000	0.000	0.000	0.000

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