FMO DATABASE

FMODB ID: K3N53

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1063434.083953
FMO2-HF: Nuclear repulsion	1012193.600115
FMO2-HF: Total energy	-51240.483839
FMO2-MP2: Total energy	-51390.58059

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.
-5.243	-0.082999999999999	4.169	-3.316	-6.013	-0.002

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 : 0.018 / q_NPA : -0.003

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	-0.038	-0.029	3.498	-1.080	1.228	-0.008	-1.133	-1.167	0.003
4	A	38	ILE	0	0.001	-0.005	4.038	-0.020	0.408	0.001	-0.061	-0.368	0.000
5	A	39	LEU	0	0.011	0.013	6.073	0.121	0.121	0.000	0.000	0.000	0.000
6	A	40	VAL	0	0.005	0.001	9.430	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	41	VAL	0	0.018	0.018	11.566	0.059	0.059	0.000	0.000	0.000	0.000
8	A	42	PRO	0	0.019	-0.009	14.446	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	43	PRO	0	-0.014	-0.001	16.786	0.020	0.020	0.000	0.000	0.000	0.000
10	A	44	LEU	0	0.036	0.022	18.357	0.019	0.019	0.000	0.000	0.000	0.000
11	A	45	ASN	0	-0.006	0.003	20.862	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	46	GLU	-1	-0.799	-0.877	23.134	-0.074	-0.074	0.000	0.000	0.000	0.000
13	A	47	SER	0	-0.068	-0.034	26.244	0.006	0.006	0.000	0.000	0.000	0.000
14	A	48	PRO	0	0.011	-0.010	28.505	0.002	0.002	0.000	0.000	0.000	0.000
15	A	49	ASP	-1	-0.829	-0.900	29.928	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	50	VAL	0	0.030	0.009	29.065	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	51	ASN	0	-0.078	-0.051	28.192	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	52	GLY	0	0.013	0.009	26.555	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	53	THR	0	-0.011	-0.015	21.592	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	54	TRP	0	0.004	0.008	22.364	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	55	GLY	0	-0.001	0.003	22.898	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	56	MET	0	0.005	0.002	18.145	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	57	LEU	0	0.033	0.030	15.615	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	58	ALA	0	0.013	0.013	16.200	-0.049	-0.049	0.000	0.000	0.000	0.000
25	A	59	SER	0	-0.079	-0.052	17.706	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	60	THR	0	-0.003	-0.018	12.818	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	61	ALA	0	0.021	0.011	13.294	-0.088	-0.088	0.000	0.000	0.000	0.000
28	A	62	ALA	0	0.011	0.026	13.522	-0.076	-0.076	0.000	0.000	0.000	0.000
29	A	63	PRO	0	0.082	0.033	13.883	-0.071	-0.071	0.000	0.000	0.000	0.000
30	A	64	LEU	0	-0.032	-0.013	8.092	-0.103	-0.103	0.000	0.000	0.000	0.000
31	A	65	SER	0	0.000	-0.012	9.694	-0.230	-0.230	0.000	0.000	0.000	0.000
32	A	66	GLU	-1	-0.992	-0.999	11.946	-0.563	-0.563	0.000	0.000	0.000	0.000
33	A	67	ALA	0	-0.066	-0.028	9.054	0.020	0.020	0.000	0.000	0.000	0.000
34	A	68	GLY	0	-0.010	0.003	8.339	-0.232	-0.232	0.000	0.000	0.000	0.000
35	A	69	TYR	0	-0.073	-0.029	3.048	-0.617	0.174	0.046	-0.196	-0.641	0.000
36	A	70	TYR	0	-0.009	-0.014	7.123	0.521	0.521	0.000	0.000	0.000	0.000
37	A	71	VAL	0	0.011	0.008	7.828	-0.090	-0.090	0.000	0.000	0.000	0.000
38	A	72	PHE	0	0.013	0.000	8.412	0.111	0.111	0.000	0.000	0.000	0.000
39	A	73	PRO	0	-0.015	-0.003	12.066	0.009	0.009	0.000	0.000	0.000	0.000
40	A	74	ALA	0	0.069	0.019	15.756	0.046	0.046	0.000	0.000	0.000	0.000
41	A	75	ALA	0	0.027	0.016	17.339	0.026	0.026	0.000	0.000	0.000	0.000
42	A	76	VAL	0	0.023	0.015	17.640	0.022	0.022	0.000	0.000	0.000	0.000
43	A	77	VAL	0	-0.003	0.018	14.052	0.032	0.032	0.000	0.000	0.000	0.000
44	A	78	GLU	-1	-0.867	-0.930	17.134	-0.104	-0.104	0.000	0.000	0.000	0.000
45	A	79	GLU	-1	-0.867	-0.914	20.370	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	80	THR	0	-0.025	-0.021	17.796	0.022	0.022	0.000	0.000	0.000	0.000
47	A	81	PHE	0	0.003	-0.012	15.176	0.022	0.022	0.000	0.000	0.000	0.000
48	A	82	LYS	1	0.865	0.930	20.724	0.100	0.100	0.000	0.000	0.000	0.000
49	A	83	GLN	0	-0.086	-0.055	23.630	0.018	0.018	0.000	0.000	0.000	0.000
50	A	84	ASN	0	-0.109	-0.056	20.839	0.025	0.025	0.000	0.000	0.000	0.000
51	A	85	GLY	0	-0.009	0.007	23.431	0.008	0.008	0.000	0.000	0.000	0.000
52	A	86	MET	0	-0.046	-0.024	21.272	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	87	THR	0	0.002	-0.029	23.365	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	88	ASN	0	-0.043	-0.016	24.068	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	89	ALA	0	0.054	0.027	20.662	0.005	0.005	0.000	0.000	0.000	0.000
56	A	90	ALA	0	-0.007	-0.011	20.373	0.003	0.003	0.000	0.000	0.000	0.000
57	A	91	ASP	-1	-0.842	-0.915	21.422	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	92	ILE	0	0.015	-0.002	16.686	0.014	0.014	0.000	0.000	0.000	0.000
59	A	93	HIS	0	-0.083	-0.056	16.402	0.024	0.024	0.000	0.000	0.000	0.000
60	A	94	ALA	0	-0.025	0.004	17.113	0.016	0.016	0.000	0.000	0.000	0.000
61	A	95	VAL	0	-0.059	-0.017	15.873	0.028	0.028	0.000	0.000	0.000	0.000
62	A	96	ARG	1	0.886	0.923	15.262	-0.227	-0.227	0.000	0.000	0.000	0.000
63	A	97	PRO	0	0.059	0.029	9.823	0.002	0.002	0.000	0.000	0.000	0.000
64	A	98	GLU	-1	-0.750	-0.861	11.285	0.344	0.344	0.000	0.000	0.000	0.000
65	A	99	LYS	1	0.836	0.907	12.841	-0.216	-0.216	0.000	0.000	0.000	0.000
66	A	100	LEU	0	0.029	0.026	11.500	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	101	HIS	0	-0.020	-0.010	8.079	0.039	0.039	0.000	0.000	0.000	0.000
68	A	102	GLN	0	-0.031	-0.027	11.127	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	103	ILE	0	-0.037	0.007	14.460	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	104	PHE	0	-0.005	-0.008	11.673	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	105	GLY	0	0.001	0.006	10.482	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	106	ASN	0	-0.047	-0.044	7.260	0.171	0.171	0.000	0.000	0.000	0.000
73	A	107	ASP	-1	-0.787	-0.860	2.385	0.804	1.285	2.485	-1.397	-1.570	-0.004
74	A	108	ALA	0	-0.005	0.003	2.766	-0.346	0.317	0.221	-0.208	-0.676	-0.001
75	A	109	VAL	0	-0.006	0.012	4.472	-0.246	-0.234	-0.001	-0.013	0.002	0.000
76	A	110	LEU	0	0.002	0.009	8.047	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	111	TYR	0	0.008	0.000	9.391	0.067	0.067	0.000	0.000	0.000	0.000
78	A	112	ILE	0	0.023	0.000	12.920	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	113	THR	0	-0.053	-0.034	15.532	0.042	0.042	0.000	0.000	0.000	0.000
80	A	114	VAL	0	0.014	0.018	19.270	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	115	THR	0	0.013	-0.005	21.802	0.010	0.010	0.000	0.000	0.000	0.000
82	A	116	GLU	-1	-0.820	-0.868	24.411	-0.095	-0.095	0.000	0.000	0.000	0.000
83	A	117	TYR	0	0.044	0.016	26.112	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	118	GLY	0	0.032	0.030	28.702	0.010	0.010	0.000	0.000	0.000	0.000
85	A	119	THR	0	-0.089	-0.054	32.364	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	127	VAL	0	-0.012	-0.004	33.860	0.001	0.001	0.000	0.000	0.000	0.000
87	A	128	THR	0	0.015	0.018	31.724	0.003	0.003	0.000	0.000	0.000	0.000
88	A	129	THR	0	-0.042	-0.046	28.655	0.001	0.001	0.000	0.000	0.000	0.000
89	A	130	VAL	0	0.022	0.020	23.867	0.004	0.004	0.000	0.000	0.000	0.000
90	A	131	SER	0	-0.046	-0.040	23.398	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	132	ALA	0	0.004	0.013	19.178	0.007	0.007	0.000	0.000	0.000	0.000
92	A	133	LYS	1	0.817	0.886	17.316	0.092	0.092	0.000	0.000	0.000	0.000
93	A	134	ALA	0	-0.018	-0.014	12.822	0.001	0.001	0.000	0.000	0.000	0.000
94	A	135	ARG	1	0.945	0.996	10.698	0.049	0.049	0.000	0.000	0.000	0.000
95	A	136	LEU	0	0.006	0.013	3.698	-0.217	0.006	0.003	-0.036	-0.190	0.000
96	A	137	VAL	0	-0.013	-0.016	7.016	0.097	0.097	0.000	0.000	0.000	0.000
97	A	138	ASP	-1	-0.761	-0.875	4.709	2.034	2.121	-0.001	-0.004	-0.081	0.000
98	A	139	SER	0	-0.024	-0.029	5.503	-0.276	-0.276	0.000	0.000	0.000	0.000
99	A	140	ARG	1	0.806	0.885	4.189	-2.722	-2.658	-0.001	-0.005	-0.058	0.000
100	A	141	ASN	0	-0.098	-0.066	7.511	-0.310	-0.310	0.000	0.000	0.000	0.000
101	A	142	GLY	0	0.027	0.024	9.426	-0.103	-0.103	0.000	0.000	0.000	0.000
102	A	143	LYS	1	0.934	0.981	7.497	-0.981	-0.981	0.000	0.000	0.000	0.000
103	A	144	GLU	-1	-0.852	-0.916	7.638	0.006	0.006	0.000	0.000	0.000	0.000
104	A	145	LEU	0	-0.081	-0.047	2.341	-0.296	-0.193	1.424	-0.263	-1.264	0.000
105	A	146	TRP	0	0.019	0.004	5.974	-0.195	-0.195	0.000	0.000	0.000	0.000
106	A	147	SER	0	-0.010	-0.029	7.858	0.036	0.036	0.000	0.000	0.000	0.000
107	A	148	GLY	0	-0.002	0.013	11.462	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	149	SER	0	-0.053	-0.028	14.365	0.023	0.023	0.000	0.000	0.000	0.000
109	A	150	ALA	0	0.010	0.013	17.737	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	151	SER	0	-0.028	-0.032	20.516	0.014	0.014	0.000	0.000	0.000	0.000
111	A	152	ILE	0	0.007	0.007	21.909	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	153	ARG	1	0.853	0.911	26.051	0.117	0.117	0.000	0.000	0.000	0.000
113	A	154	GLU	-1	-0.768	-0.851	29.869	-0.143	-0.143	0.000	0.000	0.000	0.000
114	A	155	GLY	0	0.028	0.021	32.519	0.006	0.006	0.000	0.000	0.000	0.000
115	A	156	SER	0	0.029	-0.001	36.368	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	157	ASN	0	-0.028	-0.004	37.508	0.001	0.001	0.000	0.000	0.000	0.000
117	A	158	ASN	0	-0.087	-0.060	37.735	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	159	SER	0	-0.022	-0.007	32.531	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	160	ASN	0	-0.004	-0.024	32.832	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	161	SER	0	0.090	0.028	27.547	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	162	GLY	0	0.011	0.024	27.720	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	163	LEU	0	-0.023	-0.013	28.951	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	164	LEU	0	0.028	0.017	26.954	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	165	GLY	0	0.014	0.013	24.563	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	166	MET	0	-0.045	-0.018	24.511	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	167	LEU	0	0.026	0.011	26.072	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	168	VAL	0	0.008	-0.012	21.832	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	169	SER	0	-0.005	0.012	21.256	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	170	ALA	0	0.024	0.011	21.981	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	171	VAL	0	-0.020	-0.016	21.438	0.004	0.004	0.000	0.000	0.000	0.000
131	A	172	VAL	0	0.021	0.005	16.805	0.001	0.001	0.000	0.000	0.000	0.000
132	A	173	ASN	0	-0.020	-0.006	18.905	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	174	GLN	0	-0.010	-0.007	21.010	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	175	ILE	0	0.001	0.006	16.760	0.014	0.014	0.000	0.000	0.000	0.000
135	A	176	ALA	0	-0.014	0.008	16.765	0.007	0.007	0.000	0.000	0.000	0.000
136	A	177	ASN	0	-0.087	-0.043	17.690	0.009	0.009	0.000	0.000	0.000	0.000
137	A	178	SER	0	-0.031	-0.016	18.921	0.034	0.034	0.000	0.000	0.000	0.000
138	A	179	LEU	0	-0.042	-0.036	20.413	0.000	0.000	0.000	0.000	0.000	0.000
139	A	180	THR	0	-0.027	0.004	15.453	0.008	0.008	0.000	0.000	0.000	0.000

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