FMO DATABASE

FMODB ID: LJY69

Calculation Name: 3H6R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H6R

Chain ID: A

ChEMBL ID:

UniProt ID: Q3Y9I4

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptHSide
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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1452449.425926
FMO2-HF: Nuclear repulsion	1394427.915475
FMO2-HF: Total energy	-58021.510451
FMO2-MP2: Total energy	-58194.651549

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:1:MET)

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

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.
-7.603	-2.89	3.084	-3.344	-4.452	-0.014

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : 0.008

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	3	SER	0	-0.039	-0.047	3.392	-1.961	1.491	0.016	-1.780	-1.687	0.006
4	A	4	LEU	0	0.009	0.042	4.258	0.396	0.663	0.000	-0.026	-0.240	0.000
5	A	5	GLU	-1	-0.776	-0.859	2.547	-6.740	-5.746	3.068	-1.538	-2.525	-0.020
6	A	6	ASP	-1	-0.786	-0.879	5.855	0.046	0.046	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.028	-0.009	8.766	-0.145	-0.145	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.006	0.016	11.145	0.044	0.044	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.054	-0.053	8.177	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.803	0.889	14.356	0.036	0.036	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.006	-0.003	16.162	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.871	0.936	18.381	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.017	0.008	20.239	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.084	-0.038	19.410	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.030	-0.037	22.637	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.046	-0.034	20.561	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.087	-0.048	22.224	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.024	-0.008	24.337	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.053	0.026	18.951	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.897	-0.957	19.326	0.022	0.022	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.010	0.012	21.480	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.056	0.046	23.409	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.033	-0.020	23.968	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.017	-0.009	25.649	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.021	-0.014	23.836	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.817	-0.902	24.921	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.030	-0.046	19.446	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.008	0.023	21.670	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.009	-0.006	23.161	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.024	-0.003	25.536	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.846	-0.938	27.165	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.007	0.014	30.369	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.001	-0.013	30.693	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.800	0.852	30.792	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.044	0.000	31.861	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.028	-0.029	30.434	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.005	0.020	24.606	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.872	0.929	28.067	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.024	-0.024	26.666	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.817	-0.892	26.873	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.060	0.039	26.593	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.006	0.014	23.765	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.046	-0.033	25.806	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.001	-0.023	28.832	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.039	-0.021	30.135	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.056	0.039	27.791	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.015	0.025	24.426	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.882	-0.936	23.628	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.038	0.003	24.478	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.048	-0.045	22.215	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.064	-0.015	18.265	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.005	-0.033	17.643	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.015	0.006	14.094	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.025	-0.016	11.620	0.009	0.009	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.052	0.015	11.578	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.890	0.964	7.503	0.054	0.054	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.023	-0.016	11.002	0.039	0.039	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.026	-0.041	11.622	0.005	0.005	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.907	-0.951	12.430	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.047	-0.012	10.420	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.038	-0.029	11.442	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.001	-0.018	7.385	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.011	0.025	14.150	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.000	-0.011	15.491	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.890	0.929	17.403	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.030	-0.015	19.754	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.044	-0.011	21.132	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.005	-0.008	18.616	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.015	0.003	19.161	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.071	-0.040	22.238	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.054	0.054	25.306	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.040	-0.025	28.204	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.004	-0.013	28.168	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.854	-0.905	21.348	0.029	0.029	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.022	0.006	24.654	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.017	-0.012	21.971	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.014	0.010	20.931	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.043	0.001	22.824	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.045	0.012	24.735	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.785	-0.846	28.433	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.059	-0.054	31.753	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.042	-0.008	26.431	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.882	-0.933	30.382	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.025	-0.028	31.815	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.028	-0.017	31.864	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.034	0.052	31.322	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.018	-0.009	30.446	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.005	0.009	24.265	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.035	-0.015	27.513	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.035	0.017	26.258	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.031	-0.033	26.204	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.877	-0.944	25.733	0.010	0.010	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.049	-0.005	20.808	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.861	0.967	22.205	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.875	-0.940	17.155	0.031	0.031	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.063	-0.044	17.114	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.018	0.014	15.247	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.006	0.008	11.451	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.009	-0.006	12.828	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.007	0.003	9.941	0.011	0.011	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.019	0.013	13.422	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.012	0.007	15.398	0.016	0.016	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.050	-0.023	16.199	0.013	0.013	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.041	-0.024	14.560	0.023	0.023	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.014	-0.001	9.601	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.838	-0.916	9.493	0.220	0.220	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.015	0.012	11.626	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.006	-0.003	8.738	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.044	0.032	15.367	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.006	0.001	16.721	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.801	0.850	18.053	0.074	0.074	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.035	0.006	19.658	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.005	0.007	20.124	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.018	-0.008	22.970	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.032	-0.024	26.436	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.950	0.964	28.468	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.078	0.050	28.771	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.004	0.001	28.646	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.065	-0.030	28.582	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.778	-0.848	22.459	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.027	-0.005	24.776	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.811	-0.917	22.346	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.007	0.009	21.915	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.018	0.003	23.446	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.003	0.006	26.135	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.025	-0.009	28.781	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.008	0.002	32.647	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.046	-0.044	30.734	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.019	0.031	30.781	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.005	-0.002	23.670	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.022	-0.013	27.767	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.014	0.010	24.081	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.831	0.906	27.039	0.014	0.014	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.015	-0.008	27.409	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.019	0.005	26.411	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.016	0.025	28.871	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.015	-0.024	25.594	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.837	-0.915	27.987	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.009	0.007	27.629	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.072	-0.064	28.710	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.002	0.009	26.229	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.024	-0.011	27.275	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.752	-0.865	25.775	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.837	0.937	23.517	0.036	0.036	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.031	0.004	23.964	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.004	-0.020	18.767	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	TRP	0	-0.006	-0.014	17.914	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.808	0.895	15.265	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.007	0.003	12.379	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.009	-0.008	12.220	0.027	0.027	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.805	0.871	5.322	0.692	0.692	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.840	-0.876	11.685	-0.068	-0.068	0.000	0.000	0.000	0.000

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