FMO DATABASE

FMODB ID: R5R28

Calculation Name: 4HRV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HRV

Chain ID: A

ChEMBL ID:

UniProt ID: Q7BMM3

Base Structure: X-ray

Registration Date: 2023-06-20

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	139
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1059968.333236
FMO2-HF: Nuclear repulsion	1008728.682606
FMO2-HF: Total energy	-51239.650629
FMO2-MP2: Total energy	-51389.77534

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:35:PRO)

Summations of interaction energy for fragment #1(A:35: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.
-5.33	0.744	1.875	-3.063	-4.887	-0.003

Interaction energy analysis for fragmet #1(A:35: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 : -0.007

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	37	SER	0	-0.003	0.004	3.620	-0.982	1.022	-0.018	-0.919	-1.068	0.005
4	A	38	ILE	0	-0.006	-0.009	4.004	0.132	0.514	0.000	-0.038	-0.344	0.000
5	A	39	LEU	0	0.008	0.002	6.164	0.053	0.053	0.000	0.000	0.000	0.000
6	A	40	VAL	0	0.007	0.001	9.647	0.041	0.041	0.000	0.000	0.000	0.000
7	A	41	VAL	0	-0.008	0.012	11.628	0.030	0.030	0.000	0.000	0.000	0.000
8	A	42	PRO	0	0.014	-0.010	14.717	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	43	PRO	0	0.003	0.001	16.611	0.023	0.023	0.000	0.000	0.000	0.000
10	A	44	LEU	0	0.019	0.027	18.283	0.010	0.010	0.000	0.000	0.000	0.000
11	A	45	ASN	0	-0.009	-0.010	20.980	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	46	GLU	-1	-0.970	-0.983	23.085	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	47	SER	0	-0.042	-0.029	25.949	0.002	0.002	0.000	0.000	0.000	0.000
14	A	48	PRO	0	-0.017	-0.017	28.363	0.002	0.002	0.000	0.000	0.000	0.000
15	A	49	ASP	-1	-0.876	-0.939	29.845	-0.066	-0.066	0.000	0.000	0.000	0.000
16	A	50	VAL	0	0.061	0.033	28.985	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	51	ASN	0	-0.031	-0.028	27.974	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	52	GLY	0	0.033	0.021	26.395	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	53	THR	0	-0.007	-0.010	21.732	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	54	TRP	0	-0.005	0.004	22.403	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	55	GLY	0	-0.004	0.000	22.857	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	56	MET	0	0.004	0.004	18.048	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	57	LEU	0	0.031	0.024	15.588	-0.030	-0.030	0.000	0.000	0.000	0.000
24	A	58	ALA	0	0.011	0.001	16.115	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	59	SER	0	-0.072	-0.034	17.713	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	60	THR	0	-0.015	-0.018	12.615	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	61	ALA	0	0.018	0.005	12.847	-0.083	-0.083	0.000	0.000	0.000	0.000
28	A	62	ALA	0	0.019	0.005	12.992	-0.083	-0.083	0.000	0.000	0.000	0.000
29	A	63	PRO	0	0.071	0.031	13.107	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	64	LEU	0	-0.012	-0.003	7.610	-0.099	-0.099	0.000	0.000	0.000	0.000
31	A	65	SER	0	0.009	-0.001	9.224	-0.220	-0.220	0.000	0.000	0.000	0.000
32	A	66	GLU	-1	-0.988	-0.982	11.345	-0.573	-0.573	0.000	0.000	0.000	0.000
33	A	67	ALA	0	-0.078	-0.032	8.906	0.005	0.005	0.000	0.000	0.000	0.000
34	A	68	GLY	0	-0.015	-0.001	8.168	-0.205	-0.205	0.000	0.000	0.000	0.000
35	A	69	TYR	0	-0.070	-0.025	2.903	-0.920	-0.016	0.112	-0.220	-0.796	-0.001
36	A	70	TYR	0	-0.020	-0.019	6.657	0.572	0.572	0.000	0.000	0.000	0.000
37	A	71	VAL	0	0.018	0.006	7.649	-0.071	-0.071	0.000	0.000	0.000	0.000
38	A	72	PHE	0	-0.017	-0.008	8.242	0.095	0.095	0.000	0.000	0.000	0.000
39	A	73	PRO	0	0.002	0.005	12.119	0.009	0.009	0.000	0.000	0.000	0.000
40	A	74	ALA	0	0.074	0.017	15.621	0.040	0.040	0.000	0.000	0.000	0.000
41	A	75	ALA	0	0.031	0.017	17.357	0.027	0.027	0.000	0.000	0.000	0.000
42	A	76	VAL	0	0.027	0.017	17.655	0.021	0.021	0.000	0.000	0.000	0.000
43	A	77	VAL	0	0.015	0.016	14.363	0.031	0.031	0.000	0.000	0.000	0.000
44	A	78	GLU	-1	-0.951	-0.984	17.537	-0.081	-0.081	0.000	0.000	0.000	0.000
45	A	79	GLU	-1	-0.904	-0.948	20.593	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	80	THR	0	-0.011	-0.007	18.189	0.019	0.019	0.000	0.000	0.000	0.000
47	A	81	PHE	0	0.005	0.001	15.506	0.021	0.021	0.000	0.000	0.000	0.000
48	A	82	LYS	1	0.945	0.980	21.093	0.065	0.065	0.000	0.000	0.000	0.000
49	A	83	GLN	0	-0.074	-0.027	24.019	0.016	0.016	0.000	0.000	0.000	0.000
50	A	84	ASN	0	-0.118	-0.068	21.708	0.022	0.022	0.000	0.000	0.000	0.000
51	A	85	GLY	0	-0.006	0.008	24.177	0.008	0.008	0.000	0.000	0.000	0.000
52	A	86	MET	0	-0.032	-0.016	21.443	0.005	0.005	0.000	0.000	0.000	0.000
53	A	87	THR	0	-0.018	-0.030	23.781	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	88	ASN	0	-0.009	0.003	24.067	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	89	ALA	0	0.064	0.032	20.768	0.008	0.008	0.000	0.000	0.000	0.000
56	A	90	ALA	0	0.020	-0.005	20.502	0.008	0.008	0.000	0.000	0.000	0.000
57	A	91	ASP	-1	-0.892	-0.942	21.691	0.043	0.043	0.000	0.000	0.000	0.000
58	A	92	ILE	0	-0.002	-0.017	16.746	0.017	0.017	0.000	0.000	0.000	0.000
59	A	93	HIS	0	-0.125	-0.073	16.564	0.038	0.038	0.000	0.000	0.000	0.000
60	A	94	ALA	0	-0.014	0.010	17.418	0.021	0.021	0.000	0.000	0.000	0.000
61	A	95	VAL	0	-0.073	-0.018	16.483	0.023	0.023	0.000	0.000	0.000	0.000
62	A	96	ARG	1	0.940	0.967	16.042	-0.238	-0.238	0.000	0.000	0.000	0.000
63	A	97	PRO	0	0.075	0.031	10.623	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	98	GLU	-1	-0.814	-0.912	11.969	0.488	0.488	0.000	0.000	0.000	0.000
65	A	99	LYS	1	0.831	0.916	13.675	-0.257	-0.257	0.000	0.000	0.000	0.000
66	A	100	LEU	0	0.039	0.020	12.098	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	101	HIS	0	-0.027	-0.009	8.610	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	102	GLN	0	-0.069	-0.048	11.671	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	103	ILE	0	-0.038	-0.004	14.903	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	104	PHE	0	-0.011	-0.005	11.879	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	105	GLY	0	0.020	0.018	10.524	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	106	ASN	0	-0.060	-0.042	7.423	0.026	0.026	0.000	0.000	0.000	0.000
73	A	107	ASP	-1	-0.794	-0.899	2.368	-0.270	1.024	1.323	-1.511	-1.106	-0.007
74	A	108	ALA	0	-0.006	-0.001	2.789	-0.007	0.510	0.134	-0.156	-0.495	0.000
75	A	109	VAL	0	-0.012	0.013	4.780	-0.343	-0.347	-0.001	-0.007	0.012	0.000
76	A	110	LEU	0	-0.004	0.006	8.022	0.025	0.025	0.000	0.000	0.000	0.000
77	A	111	TYR	0	0.003	0.002	9.529	0.032	0.032	0.000	0.000	0.000	0.000
78	A	112	ILE	0	0.030	0.004	12.995	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	113	THR	0	-0.030	-0.018	15.503	0.030	0.030	0.000	0.000	0.000	0.000
80	A	114	VAL	0	0.019	0.017	19.137	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	115	THR	0	-0.013	-0.017	21.958	0.009	0.009	0.000	0.000	0.000	0.000
82	A	116	GLU	-1	-0.952	-0.980	24.438	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	117	TYR	0	0.029	0.010	25.989	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	118	GLY	0	0.048	0.039	28.359	0.008	0.008	0.000	0.000	0.000	0.000
85	A	119	THR	0	-0.028	-0.001	31.949	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	127	VAL	0	-0.060	-0.050	33.456	0.000	0.000	0.000	0.000	0.000	0.000
87	A	128	THR	0	-0.028	0.007	31.236	0.002	0.002	0.000	0.000	0.000	0.000
88	A	129	THR	0	0.002	-0.018	28.208	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	130	VAL	0	0.020	0.013	23.366	0.004	0.004	0.000	0.000	0.000	0.000
90	A	131	SER	0	-0.003	0.016	23.194	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	132	ALA	0	0.025	0.020	18.985	0.007	0.007	0.000	0.000	0.000	0.000
92	A	133	LYS	1	0.964	0.980	17.219	0.014	0.014	0.000	0.000	0.000	0.000
93	A	134	ALA	0	-0.008	-0.016	12.588	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	135	ARG	1	0.973	1.000	11.053	-0.112	-0.112	0.000	0.000	0.000	0.000
95	A	136	LEU	0	-0.003	0.008	3.436	-0.325	-0.019	0.014	-0.062	-0.259	0.000
96	A	137	VAL	0	-0.016	-0.010	7.275	0.111	0.111	0.000	0.000	0.000	0.000
97	A	138	ASP	-1	-0.816	-0.914	4.937	2.652	2.652	0.000	0.000	0.000	0.000
98	A	139	SER	0	-0.018	-0.025	5.937	-0.374	-0.374	0.000	0.000	0.000	0.000
99	A	140	ARG	1	0.861	0.927	5.259	-2.112	-2.112	0.000	0.000	0.000	0.000
100	A	141	ASN	0	-0.019	-0.019	8.671	-0.240	-0.240	0.000	0.000	0.000	0.000
101	A	142	GLY	0	0.046	0.034	9.893	-0.125	-0.125	0.000	0.000	0.000	0.000
102	A	143	LYS	1	0.911	0.967	8.383	-1.033	-1.033	0.000	0.000	0.000	0.000
103	A	144	GLU	-1	-0.921	-0.969	8.143	0.263	0.263	0.000	0.000	0.000	0.000
104	A	145	LEU	0	-0.073	-0.040	2.641	-0.632	0.039	0.311	-0.150	-0.831	0.000
105	A	146	TRP	0	0.027	0.002	6.262	-0.190	-0.190	0.000	0.000	0.000	0.000
106	A	147	SER	0	0.006	0.017	8.253	0.026	0.026	0.000	0.000	0.000	0.000
107	A	148	GLY	0	0.025	0.020	11.817	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	149	SER	0	-0.076	-0.041	14.218	0.019	0.019	0.000	0.000	0.000	0.000
109	A	150	ALA	0	0.023	0.017	17.527	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	151	SER	0	-0.027	-0.025	20.030	0.010	0.010	0.000	0.000	0.000	0.000
111	A	152	ILE	0	0.009	0.003	21.930	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	153	ARG	1	0.935	0.960	25.719	0.077	0.077	0.000	0.000	0.000	0.000
113	A	154	GLU	-1	-0.825	-0.914	29.473	-0.122	-0.122	0.000	0.000	0.000	0.000
114	A	155	GLY	0	-0.010	-0.004	31.892	0.005	0.005	0.000	0.000	0.000	0.000
115	A	156	SER	0	0.064	0.021	35.667	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	157	ASN	0	-0.050	-0.022	36.881	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	158	ASN	0	-0.070	-0.046	36.347	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	159	SER	0	0.021	0.036	32.432	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	160	ASN	0	0.007	-0.003	31.848	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	161	SER	0	0.106	0.046	26.681	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	162	GLY	0	0.005	0.017	27.269	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	163	LEU	0	-0.023	-0.025	28.360	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	164	LEU	0	0.045	0.019	26.250	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	165	GLY	0	0.015	0.012	24.194	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	166	MET	0	-0.057	-0.023	24.016	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	167	LEU	0	0.026	0.009	25.536	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	168	VAL	0	0.011	-0.006	21.213	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	169	SER	0	0.000	0.008	20.630	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	170	ALA	0	0.026	0.020	21.323	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	171	VAL	0	-0.013	-0.017	21.079	0.005	0.005	0.000	0.000	0.000	0.000
131	A	172	VAL	0	0.015	-0.001	16.121	0.003	0.003	0.000	0.000	0.000	0.000
132	A	173	ASN	0	-0.041	-0.015	18.172	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	174	GLN	0	-0.036	-0.028	20.241	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	175	ILE	0	-0.011	-0.002	16.421	0.013	0.013	0.000	0.000	0.000	0.000
135	A	176	ALA	0	-0.021	0.004	15.957	0.006	0.006	0.000	0.000	0.000	0.000
136	A	177	ASN	0	-0.017	-0.009	16.918	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	178	SER	0	-0.058	-0.010	18.572	0.029	0.029	0.000	0.000	0.000	0.000
138	A	179	LEU	0	-0.025	-0.009	19.788	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	180	THR	0	-0.028	-0.017	15.115	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:PRO)