FMO DATABASE

FMODB ID: 2N3GR

Calculation Name: 2H8E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H8E

Chain ID: A

ChEMBL ID:

UniProt ID: P0AG74

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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1026419.769466
FMO2-HF: Nuclear repulsion	977058.529434
FMO2-HF: Total energy	-49361.240031
FMO2-MP2: Total energy	-49502.383775

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:MET)

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

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.
-3.842	-0.447	5.374	-2.581	-6.186	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : 0.002

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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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	THR	0	-0.018	-0.016	3.765	-0.468	1.657	-0.014	-0.975	-1.136	0.005
4	A	4	TYR	0	-0.010	-0.016	5.992	0.314	0.314	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.014	-0.004	9.693	0.003	0.003	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.000	0.002	12.287	0.084	0.084	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.004	-0.017	15.381	0.017	0.017	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.030	-0.015	18.600	0.031	0.031	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.038	0.011	21.141	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.027	0.012	24.224	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.003	0.018	24.723	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.009	-0.011	27.422	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.013	-0.026	29.552	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.097	0.037	29.463	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.003	0.003	31.001	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.906	0.947	33.975	0.133	0.133	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.038	0.006	25.976	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.032	0.021	26.975	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.811	0.886	33.539	0.122	0.122	0.000	0.000	0.000	0.000
20	A	20	HIS	0	0.043	0.025	35.523	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.008	0.006	38.942	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.965	0.962	40.860	0.055	0.055	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.036	0.024	41.112	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.976	1.005	36.445	0.076	0.076	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.017	-0.001	32.745	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	HIS	0	-0.020	-0.010	33.323	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.011	0.024	29.017	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.046	-0.038	32.372	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.080	0.028	33.656	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.790	-0.877	33.815	-0.141	-0.141	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.008	-0.003	30.156	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.015	-0.023	29.246	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.044	0.027	30.267	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.046	-0.034	23.354	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.815	0.862	25.590	0.176	0.176	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.839	-0.903	25.948	-0.206	-0.206	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.089	-0.056	27.266	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.036	0.019	21.029	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.031	0.013	22.530	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.867	0.938	23.923	0.227	0.227	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.025	-0.010	20.339	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.008	0.004	17.305	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.958	0.985	20.284	0.234	0.234	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.063	-0.033	22.843	0.010	0.010	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.042	-0.006	18.405	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.026	-0.010	18.398	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.002	-0.005	14.082	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.902	-0.964	16.902	-0.370	-0.370	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.017	-0.018	12.733	0.034	0.034	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.004	0.012	16.559	0.028	0.028	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.012	-0.008	9.988	0.039	0.039	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.051	0.015	12.610	0.020	0.020	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.049	0.005	7.269	0.045	0.045	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.071	0.035	7.480	-0.095	-0.095	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.017	-0.007	6.704	-0.261	-0.261	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.943	0.990	4.778	1.072	1.184	-0.001	-0.001	-0.109	0.000
57	A	57	ILE	0	-0.005	-0.008	7.751	-0.180	-0.180	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.830	0.905	10.419	0.684	0.684	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.012	-0.003	12.675	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.777	-0.865	15.827	-0.427	-0.427	0.000	0.000	0.000	0.000
61	A	61	CYS	0	-0.044	-0.021	18.182	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.034	0.010	19.240	0.055	0.055	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.030	0.000	23.881	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.047	0.032	27.201	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.806	-0.876	30.066	-0.143	-0.143	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.986	0.975	31.514	0.109	0.109	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.927	0.986	33.752	0.139	0.139	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.934	0.958	32.667	0.106	0.106	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.786	0.850	29.064	0.169	0.169	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.010	0.028	28.011	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.076	0.015	22.208	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.784	-0.886	22.769	-0.187	-0.187	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.070	-0.054	23.455	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.010	-0.002	22.636	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.042	0.045	18.211	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.905	0.959	20.149	0.150	0.150	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.018	-0.012	22.532	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.022	0.010	18.525	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.103	0.030	14.967	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.760	-0.811	18.955	-0.212	-0.212	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.029	-0.030	21.848	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.011	0.008	15.351	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.037	0.020	18.885	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.858	0.927	19.838	0.216	0.216	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.054	-0.024	20.420	0.018	0.018	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.034	0.032	19.921	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.035	-0.008	11.351	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.023	-0.018	12.878	-0.087	-0.087	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.037	-0.017	15.350	0.040	0.040	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.895	-0.951	16.342	-0.170	-0.170	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.946	-0.972	15.710	-0.294	-0.294	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.005	-0.005	15.856	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.056	-0.039	11.644	0.053	0.053	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.063	-0.028	10.980	-0.095	-0.095	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.008	0.008	8.725	0.075	0.075	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.920	-0.958	8.947	-0.391	-0.391	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.008	-0.015	10.580	-0.122	-0.122	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.950	0.984	12.957	0.367	0.367	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.016	0.005	14.939	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.038	-0.017	17.396	0.041	0.041	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.960	0.975	19.862	0.151	0.151	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.014	0.005	19.269	0.013	0.013	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.016	-0.011	23.161	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.053	-0.023	26.028	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.010	0.019	25.548	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	LYS	1	1.000	0.987	28.684	0.163	0.163	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.011	-0.006	29.706	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.024	-0.013	26.973	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.804	0.873	20.571	0.364	0.364	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.047	-0.017	19.671	0.017	0.017	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.732	-0.818	16.638	-0.505	-0.505	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.010	-0.012	13.643	0.023	0.023	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.015	-0.008	8.082	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.007	-0.002	8.425	0.105	0.105	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.009	-0.010	2.354	-0.867	-0.304	1.207	-0.415	-1.355	0.000
116	A	116	GLU	-1	-0.777	-0.872	4.576	-1.095	-0.745	-0.001	-0.041	-0.308	0.000
117	A	117	MET	0	-0.056	-0.035	2.507	-3.499	-3.351	4.183	-1.226	-3.105	-0.015
118	A	118	GLY	0	0.029	0.007	3.631	0.637	0.670	0.001	0.081	-0.114	0.000
119	A	119	ASN	0	-0.038	-0.018	4.755	-0.272	-0.208	-0.001	-0.004	-0.059	0.000
120	A	120	GLU	-1	-0.959	-0.964	5.741	0.166	0.166	0.000	0.000	0.000	0.000

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