FMO DATABASE

FMODB ID: QVLNY

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	OptAll
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	-1179970.693818
FMO2-HF: Nuclear repulsion	1123613.957098
FMO2-HF: Total energy	-56356.736721
FMO2-MP2: Total energy	-56522.312393

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.
-1.06	1.681	0.126	-1.27	-1.596	-0.003

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 : -0.001 / q_NPA : -0.019

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	0.023	-0.008	3.868	-1.117	0.066	-0.013	-0.495	-0.675	0.003
4	A	5	GLN	0	0.006	-0.005	6.482	0.127	0.127	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.761	-0.862	3.150	-0.870	0.561	0.140	-0.768	-0.803	-0.006
6	A	7	LEU	0	0.007	0.012	4.695	0.060	0.187	-0.001	-0.007	-0.118	0.000
7	A	8	GLN	0	-0.030	-0.021	6.236	0.229	0.229	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.014	0.016	8.639	0.056	0.056	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.042	0.021	7.483	0.040	0.040	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.029	-0.019	9.403	0.034	0.034	0.000	0.000	0.000	0.000
11	A	12	HIS	0	0.051	0.024	11.672	0.034	0.034	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.063	0.053	12.462	0.016	0.016	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.924	0.964	13.174	0.234	0.234	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.075	-0.037	14.943	0.015	0.015	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.064	0.039	16.969	0.019	0.019	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.081	0.044	17.408	0.008	0.008	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.036	-0.029	18.455	0.007	0.007	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.026	-0.036	20.879	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.031	0.028	22.794	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	THR	0	0.007	-0.007	22.728	0.006	0.006	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.891	0.945	21.694	0.098	0.098	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.800	0.899	26.827	0.036	0.036	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.071	0.021	27.000	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.915	0.957	27.302	0.065	0.065	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.890	0.932	28.756	0.055	0.055	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.785	-0.865	32.979	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.037	-0.012	34.078	0.003	0.003	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.055	-0.037	35.768	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.020	0.020	37.936	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.784	-0.870	38.452	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.018	-0.014	37.691	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.010	0.031	38.365	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	GLN	0	0.004	-0.019	40.147	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.020	-0.011	30.908	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.032	-0.038	35.244	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.007	-0.023	36.207	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.006	0.011	35.128	0.001	0.001	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.054	-0.020	30.980	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.023	0.009	33.260	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.014	-0.005	35.384	0.002	0.002	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.013	-0.012	33.234	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.029	-0.010	31.480	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.013	0.003	32.497	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.791	-0.863	34.658	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.815	0.897	27.906	0.043	0.043	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.031	-0.008	29.382	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.029	0.028	32.274	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.044	-0.019	35.299	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.851	-0.929	37.742	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.001	0.024	34.300	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.003	-0.008	36.173	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.019	-0.009	36.212	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.003	-0.006	34.644	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.748	-0.837	32.078	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.022	0.017	31.101	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.024	-0.023	31.169	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.040	-0.016	28.425	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.034	0.035	26.776	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.813	-0.914	26.274	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.843	0.917	23.787	0.080	0.080	0.000	0.000	0.000	0.000
61	A	62	MET	0	-0.014	0.022	27.502	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.980	0.981	31.132	0.072	0.072	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.048	0.018	33.372	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.030	0.007	36.012	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.026	-0.012	35.700	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.063	0.035	34.759	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.038	0.016	37.435	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.068	-0.020	40.654	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.085	0.034	36.825	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.011	0.004	38.792	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.962	0.970	41.940	0.035	0.035	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.935	-0.948	42.935	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.007	0.004	39.364	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.828	-0.878	44.085	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.867	0.922	46.944	0.028	0.028	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.012	0.018	47.400	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.040	0.030	47.973	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.008	0.018	42.640	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.030	-0.026	41.133	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.011	-0.004	44.365	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.804	0.873	44.566	0.023	0.023	0.000	0.000	0.000	0.000
82	A	83	HIS	0	0.021	0.020	44.139	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.052	0.013	45.423	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.801	-0.873	47.931	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.007	0.021	50.132	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.022	-0.002	49.972	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.798	-0.881	45.439	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.006	0.001	44.728	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.753	0.839	44.629	0.014	0.014	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.853	0.932	39.464	0.026	0.026	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.022	-0.020	42.582	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.724	0.816	36.550	0.020	0.020	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.018	-0.009	39.179	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.059	0.022	40.054	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.033	-0.004	38.285	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.023	-0.003	42.141	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.021	-0.013	44.352	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.814	-0.881	45.761	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.051	0.021	42.778	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.878	0.940	40.664	0.012	0.012	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.826	0.898	41.208	0.016	0.016	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.039	-0.013	40.621	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.036	0.022	34.666	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.063	-0.070	37.235	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.046	0.035	39.027	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.008	-0.008	35.901	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.778	0.864	32.615	0.018	0.018	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.052	0.042	35.587	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.846	0.924	37.702	0.016	0.016	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.833	0.928	31.794	0.026	0.026	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.823	-0.932	32.307	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.823	-0.911	34.165	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	114	TRP	0	-0.080	-0.040	29.826	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.022	0.002	28.053	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.046	0.032	32.306	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.938	0.977	34.566	0.016	0.016	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.018	-0.006	31.394	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.006	-0.011	28.914	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	HIS	0	-0.055	-0.028	31.902	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.043	-0.018	35.205	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	CYS	0	-0.099	-0.048	30.721	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.002	0.013	27.221	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.766	-0.860	30.866	0.022	0.022	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.885	-0.937	31.016	0.018	0.018	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.056	-0.052	29.079	0.003	0.003	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.843	-0.924	26.633	0.013	0.013	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.803	0.885	26.496	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.017	0.012	27.844	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.005	-0.004	22.460	0.005	0.005	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.025	-0.015	22.650	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.035	-0.013	23.869	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.010	-0.002	22.997	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.005	-0.005	19.393	0.006	0.006	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.003	0.002	19.630	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	PRO	0	0.006	-0.010	21.046	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.014	0.001	16.392	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.008	-0.004	16.404	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.024	-0.010	17.861	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.983	0.985	15.657	-0.111	-0.111	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.035	-0.012	11.685	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.047	-0.028	15.128	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	143	GLN	0	-0.064	-0.031	17.859	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	PHE	0	-0.049	-0.008	9.967	0.023	0.023	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.900	-0.953	14.772	-0.075	-0.075	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-1.037	-1.003	9.552	-0.219	-0.219	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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