FMO DATABASE

FMODB ID: ZVZNN

Calculation Name: 2HR3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HR3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HZE1

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	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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1176475.056611
FMO2-HF: Nuclear repulsion	1120120.006507
FMO2-HF: Total energy	-56355.050105
FMO2-MP2: Total energy	-56520.711007

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
0.376	1.959	-0.004	-0.665	-0.914	0.002

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.026

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	4	ASN	0	0.050	0.007	3.852	-1.348	-0.249	-0.014	-0.465	-0.620	0.003
4	A	5	GLN	0	-0.024	-0.028	6.663	0.121	0.121	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.800	-0.868	3.818	0.461	0.945	0.010	-0.200	-0.294	-0.001
6	A	7	LEU	0	-0.007	0.000	5.356	0.204	0.204	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.015	-0.030	6.536	0.255	0.255	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.031	0.032	9.122	0.066	0.066	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.041	0.018	7.864	0.054	0.054	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.047	-0.017	9.831	0.034	0.034	0.000	0.000	0.000	0.000
11	A	12	HIS	0	0.021	0.000	12.193	0.032	0.032	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.062	0.049	12.807	0.017	0.017	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.995	0.990	13.428	0.233	0.233	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.095	-0.048	15.214	0.018	0.018	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.096	0.034	17.341	0.018	0.018	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.072	0.066	17.954	0.010	0.010	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.077	-0.036	18.450	0.003	0.003	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.048	-0.048	21.122	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.013	0.012	22.980	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.020	-0.003	22.915	0.006	0.006	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.952	0.970	22.451	0.090	0.090	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.832	0.931	27.273	0.030	0.030	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.095	0.037	27.144	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.890	0.965	27.436	0.056	0.056	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.918	0.938	28.776	0.050	0.050	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.831	-0.910	33.327	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.035	-0.002	34.919	0.003	0.003	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.065	-0.036	36.510	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.030	0.028	38.289	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.852	-0.928	38.673	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.042	-0.012	38.311	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.018	0.045	38.738	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	GLN	0	0.065	0.038	40.479	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.034	-0.022	31.118	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.036	-0.053	35.653	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.002	-0.010	36.404	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.013	0.006	34.860	0.002	0.002	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.022	0.003	31.354	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.020	0.016	33.494	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.044	0.002	35.590	0.002	0.002	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.040	-0.034	33.608	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.004	-0.001	31.607	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.003	0.008	32.598	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.857	-0.924	35.079	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.880	0.948	28.486	0.025	0.025	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.044	-0.013	29.656	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.026	0.018	32.620	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.018	-0.008	35.486	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.895	-0.908	37.961	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.044	0.045	34.878	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.016	0.014	36.650	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.033	-0.001	36.642	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.006	-0.018	35.041	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.885	-0.928	31.942	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.028	0.016	31.442	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.020	-0.026	31.695	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.037	-0.004	28.840	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.049	0.033	27.314	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.890	-0.941	26.966	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.848	0.906	23.921	0.068	0.068	0.000	0.000	0.000	0.000
61	A	62	MET	0	-0.055	0.003	27.710	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.967	0.971	31.241	0.069	0.069	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.060	0.021	33.554	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.015	-0.020	36.453	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.045	-0.021	35.766	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.117	0.054	35.191	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.012	0.015	37.754	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.020	-0.055	41.070	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.064	0.038	37.067	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.032	-0.007	38.946	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.941	0.989	42.086	0.031	0.031	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.975	-0.998	42.747	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.031	0.023	39.773	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.822	-0.882	44.435	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.885	0.946	47.230	0.024	0.024	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.012	0.008	47.972	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.079	0.052	48.549	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.021	0.052	43.084	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.030	-0.029	41.229	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.008	-0.012	44.453	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.838	0.910	44.966	0.018	0.018	0.000	0.000	0.000	0.000
82	A	83	HIS	0	0.060	0.043	45.366	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.005	-0.015	46.175	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.787	-0.893	48.082	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.004	0.032	50.316	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.025	-0.001	50.427	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.823	-0.901	46.139	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.026	-0.012	45.330	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.747	0.832	45.260	0.009	0.009	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.876	0.950	40.078	0.019	0.019	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.010	0.003	42.961	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.882	0.920	37.633	0.008	0.008	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.021	-0.009	39.618	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.018	-0.051	40.502	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.058	-0.007	38.928	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.004	-0.062	42.539	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.003	-0.038	44.887	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.787	-0.890	46.313	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.103	0.046	43.371	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.907	0.957	41.319	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.816	0.917	41.819	0.010	0.010	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.061	-0.034	41.714	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.008	0.018	35.190	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.014	-0.025	37.721	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.061	0.041	39.260	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.022	-0.007	36.486	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.836	0.897	32.568	0.007	0.007	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.085	0.063	35.972	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.963	0.995	38.443	0.013	0.013	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.847	0.902	31.671	0.018	0.018	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.910	-0.950	33.230	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.934	-0.962	34.889	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	TRP	0	-0.084	-0.045	30.560	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.027	0.000	29.053	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.047	0.034	33.004	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.954	0.970	35.305	0.008	0.008	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.046	-0.017	31.880	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.026	0.001	29.713	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	HIS	0	-0.036	-0.012	32.725	0.005	0.005	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.047	-0.012	35.628	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	CYS	0	-0.100	-0.046	30.747	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.005	0.008	28.098	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.823	-0.919	31.256	0.032	0.032	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.856	-0.940	31.730	0.035	0.035	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.087	-0.048	29.870	0.005	0.005	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.827	-0.912	27.248	0.029	0.029	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.820	0.901	27.151	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.006	0.010	28.570	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.006	0.007	22.352	0.008	0.008	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.017	-0.007	23.396	0.005	0.005	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.033	-0.005	24.760	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.017	-0.011	23.062	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.013	-0.019	19.879	0.010	0.010	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.011	0.024	20.248	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.019	-0.002	21.674	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.027	-0.020	16.540	0.008	0.008	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.015	-0.006	17.185	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.001	0.002	18.368	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.974	0.989	16.175	-0.181	-0.181	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.016	-0.008	12.146	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.065	-0.036	15.372	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.048	-0.020	18.173	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	PHE	0	-0.036	-0.005	10.280	0.018	0.018	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.944	-0.967	15.611	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-1.016	-0.999	9.933	-0.088	-0.088	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)