FMO DATABASE

FMODB ID: 1N5GZ

Calculation Name: 2H3R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H3R

Chain ID: A

ChEMBL ID:

UniProt ID: P88989

Base Structure: X-ray

Registration Date: 2023-09-22

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	90
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-524539.292428
FMO2-HF: Nuclear repulsion	488958.677658
FMO2-HF: Total energy	-35580.614771
FMO2-MP2: Total energy	-35683.79114

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:7:ASP)

Summations of interaction energy for fragment #1(A:7:ASP)

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.
-22.533	-12.662	6.075	-6.85	-9.097	0.005

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.920 / q_NPA : -0.961

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	9	THR	0	-0.043	0.024	3.761	-9.302	-5.675	-0.043	-1.888	-1.696	0.006
4	A	10	TYR	0	0.089	0.026	4.326	3.665	3.706	-0.001	-0.015	-0.025	0.000
5	A	11	GLU	-1	-0.779	-0.889	6.564	27.308	27.308	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.849	-0.943	2.311	50.023	51.077	4.530	-2.471	-3.113	-0.016
7	A	13	MET	0	0.060	0.054	2.629	5.971	9.008	1.373	-1.667	-2.743	0.009
8	A	14	VAL	0	-0.023	-0.014	4.039	-4.726	-4.529	0.004	-0.074	-0.127	0.000
9	A	15	LYS	1	0.933	0.964	6.031	-32.688	-32.688	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.814	-0.875	3.030	52.322	54.173	0.213	-0.735	-1.330	0.006
11	A	17	VAL	0	-0.007	-0.017	5.119	-7.712	-7.648	-0.001	0.000	-0.063	0.000
12	A	18	GLU	-1	-0.947	-0.984	7.623	18.250	18.250	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.866	0.907	6.828	-41.161	-41.161	0.000	0.000	0.000	0.000
14	A	20	LEU	0	0.006	-0.002	7.724	-2.888	-2.888	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.894	0.953	10.611	-25.595	-25.595	0.000	0.000	0.000	0.000
16	A	22	LEU	0	0.010	0.013	13.059	-2.103	-2.103	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.964	-0.974	13.227	21.633	21.633	0.000	0.000	0.000	0.000
18	A	24	ASN	0	-0.002	0.006	14.458	-2.193	-2.193	0.000	0.000	0.000	0.000
19	A	25	LYS	1	1.023	1.021	16.147	-16.124	-16.124	0.000	0.000	0.000	0.000
20	A	26	THR	0	0.007	0.007	18.405	-1.243	-1.243	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.023	-0.022	16.810	-1.026	-1.026	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.884	0.945	18.712	-16.686	-16.686	0.000	0.000	0.000	0.000
23	A	29	GLN	0	-0.065	-0.041	22.356	-0.683	-0.683	0.000	0.000	0.000	0.000
24	A	30	LYS	1	0.852	0.935	22.007	-14.051	-14.051	0.000	0.000	0.000	0.000
25	A	31	VAL	0	-0.011	0.026	24.621	-0.588	-0.588	0.000	0.000	0.000	0.000
26	A	39	SER	0	-0.019	-0.034	26.306	-0.180	-0.180	0.000	0.000	0.000	0.000
27	A	40	ASP	-1	-0.944	-0.974	23.263	13.338	13.338	0.000	0.000	0.000	0.000
28	A	41	ASP	-1	-0.932	-0.967	22.776	14.064	14.064	0.000	0.000	0.000	0.000
29	A	42	SER	0	-0.013	-0.005	22.652	-0.582	-0.582	0.000	0.000	0.000	0.000
30	A	43	ILE	0	0.059	0.040	23.660	0.263	0.263	0.000	0.000	0.000	0.000
31	A	44	LEU	0	-0.047	-0.022	19.334	0.368	0.368	0.000	0.000	0.000	0.000
32	A	45	THR	0	0.001	0.003	22.185	-0.509	-0.509	0.000	0.000	0.000	0.000
33	A	46	ALA	0	0.017	-0.003	22.655	0.499	0.499	0.000	0.000	0.000	0.000
34	A	47	ALA	0	0.087	0.040	20.973	0.255	0.255	0.000	0.000	0.000	0.000
35	A	48	LYS	1	0.984	0.995	16.303	-17.600	-17.600	0.000	0.000	0.000	0.000
36	A	49	ARG	1	1.015	0.991	18.069	-11.851	-11.851	0.000	0.000	0.000	0.000
37	A	50	GLU	-1	-0.845	-0.916	19.084	14.383	14.383	0.000	0.000	0.000	0.000
38	A	51	SER	0	-0.033	-0.020	15.312	0.994	0.994	0.000	0.000	0.000	0.000
39	A	52	ILE	0	-0.027	-0.022	13.782	1.453	1.453	0.000	0.000	0.000	0.000
40	A	53	ILE	0	0.047	0.031	15.206	0.839	0.839	0.000	0.000	0.000	0.000
41	A	54	VAL	0	0.019	0.023	14.859	0.264	0.264	0.000	0.000	0.000	0.000
42	A	55	SER	0	-0.031	-0.023	10.771	0.976	0.976	0.000	0.000	0.000	0.000
43	A	56	SER	0	0.015	-0.003	12.032	1.211	1.211	0.000	0.000	0.000	0.000
44	A	57	SER	0	-0.033	-0.018	13.638	-0.304	-0.304	0.000	0.000	0.000	0.000
45	A	58	ARG	1	0.919	0.952	12.018	-19.937	-19.937	0.000	0.000	0.000	0.000
46	A	59	ALA	0	-0.007	0.006	9.669	0.225	0.225	0.000	0.000	0.000	0.000
47	A	60	LEU	0	0.028	-0.003	11.158	-0.286	-0.286	0.000	0.000	0.000	0.000
48	A	61	GLY	0	-0.004	0.002	14.540	-1.003	-1.003	0.000	0.000	0.000	0.000
49	A	62	ALA	0	0.004	0.007	11.387	-0.868	-0.868	0.000	0.000	0.000	0.000
50	A	63	VAL	0	-0.009	0.004	12.793	-0.750	-0.750	0.000	0.000	0.000	0.000
51	A	64	ALA	0	0.003	-0.005	14.601	-1.015	-1.015	0.000	0.000	0.000	0.000
52	A	65	MET	0	-0.026	-0.012	16.087	-1.067	-1.067	0.000	0.000	0.000	0.000
53	A	66	ARG	1	0.887	0.922	11.912	-22.441	-22.441	0.000	0.000	0.000	0.000
54	A	67	LYS	1	0.804	0.888	16.845	-16.307	-16.307	0.000	0.000	0.000	0.000
55	A	68	ILE	0	-0.020	-0.010	19.447	-0.848	-0.848	0.000	0.000	0.000	0.000
56	A	69	GLU	-1	-0.803	-0.867	19.344	13.649	13.649	0.000	0.000	0.000	0.000
57	A	70	ALA	0	-0.007	0.003	20.279	-0.615	-0.615	0.000	0.000	0.000	0.000
58	A	71	LYS	1	0.904	0.942	22.087	-12.578	-12.578	0.000	0.000	0.000	0.000
59	A	72	VAL	0	0.025	0.023	24.784	-0.534	-0.534	0.000	0.000	0.000	0.000
60	A	73	ARG	1	0.868	0.902	22.209	-13.194	-13.194	0.000	0.000	0.000	0.000
61	A	74	SER	0	-0.070	-0.037	26.087	-0.495	-0.495	0.000	0.000	0.000	0.000
62	A	75	ARG	1	0.899	0.937	27.787	-10.526	-10.526	0.000	0.000	0.000	0.000
63	A	76	ALA	0	0.029	0.005	29.781	-0.344	-0.344	0.000	0.000	0.000	0.000
64	A	77	ALA	0	-0.004	0.007	30.403	-0.226	-0.226	0.000	0.000	0.000	0.000
65	A	78	LYS	1	0.932	0.970	32.011	-8.432	-8.432	0.000	0.000	0.000	0.000
66	A	79	ALA	0	-0.049	-0.007	34.721	-0.250	-0.250	0.000	0.000	0.000	0.000
67	A	80	VAL	0	0.020	0.012	35.846	0.139	0.139	0.000	0.000	0.000	0.000
68	A	81	THR	0	-0.010	0.003	38.245	-0.089	-0.089	0.000	0.000	0.000	0.000
69	A	82	GLU	-1	-0.876	-0.943	37.140	8.222	8.222	0.000	0.000	0.000	0.000
70	A	83	GLN	0	0.014	0.020	37.705	0.253	0.253	0.000	0.000	0.000	0.000
71	A	84	GLU	-1	-0.854	-0.936	38.719	7.669	7.669	0.000	0.000	0.000	0.000
72	A	85	LEU	0	-0.013	-0.005	31.590	0.144	0.144	0.000	0.000	0.000	0.000
73	A	86	THR	0	0.013	-0.019	34.454	0.293	0.293	0.000	0.000	0.000	0.000
74	A	87	SER	0	-0.050	-0.026	35.958	0.092	0.092	0.000	0.000	0.000	0.000
75	A	88	LEU	0	-0.014	-0.006	32.566	0.044	0.044	0.000	0.000	0.000	0.000
76	A	89	LEU	0	-0.022	-0.022	29.606	0.199	0.199	0.000	0.000	0.000	0.000
77	A	90	GLN	0	-0.014	0.000	32.544	0.158	0.158	0.000	0.000	0.000	0.000
78	A	91	SER	0	-0.013	-0.002	34.781	0.011	0.011	0.000	0.000	0.000	0.000
79	A	92	LEU	0	-0.088	-0.024	29.217	0.047	0.047	0.000	0.000	0.000	0.000
80	A	93	THR	0	0.024	0.017	31.013	0.075	0.075	0.000	0.000	0.000	0.000
81	A	94	LEU	0	-0.074	-0.047	25.656	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	95	ARG	1	1.003	1.011	27.523	-10.057	-10.057	0.000	0.000	0.000	0.000
83	A	96	VAL	0	-0.055	-0.053	20.864	0.050	0.050	0.000	0.000	0.000	0.000
84	A	97	ASP	-1	-0.851	-0.891	22.386	12.310	12.310	0.000	0.000	0.000	0.000
85	A	98	VAL	0	-0.045	-0.026	17.602	0.479	0.479	0.000	0.000	0.000	0.000
86	A	99	SER	0	0.062	0.037	17.265	-0.250	-0.250	0.000	0.000	0.000	0.000
87	A	100	MET	0	0.053	0.011	12.569	0.953	0.953	0.000	0.000	0.000	0.000
88	A	101	GLU	-1	-0.985	-0.985	12.866	18.461	18.461	0.000	0.000	0.000	0.000
89	A	102	GLU	-1	-0.873	-0.947	14.374	16.696	16.696	0.000	0.000	0.000	0.000
90	A	103	LEU	0	-0.086	-0.029	9.043	1.128	1.128	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)