FMO DATABASE

FMODB ID: MNJ9Z

Calculation Name: 3BF2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BF2

Chain ID: A

ChEMBL ID:

UniProt ID: A1KSW9

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	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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1049099.405157
FMO2-HF: Nuclear repulsion	998236.585771
FMO2-HF: Total energy	-50862.819386
FMO2-MP2: Total energy	-51012.208969

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:30:LEU)

Summations of interaction energy for fragment #1(A:30:LEU)

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.
-19.847	-8.585	12.968	-6.738	-17.491	-0.043

Interaction energy analysis for fragmet #1(A:30:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.046

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	32	TYR	0	-0.017	-0.017	2.884	-3.518	-0.021	0.318	-1.788	-2.027	0.000
4	A	33	ARG	1	0.874	0.916	2.672	-0.787	1.321	0.605	-0.783	-1.930	0.003
5	A	34	SER	0	0.013	0.038	3.551	-0.313	-0.136	-0.004	0.185	-0.357	0.000
6	A	35	TRP	0	0.014	-0.015	2.522	-1.972	-0.293	0.592	-0.611	-1.660	-0.006
7	A	36	HIS	0	0.065	0.037	6.639	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	37	ILE	0	-0.023	-0.012	8.849	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	38	GLU	-1	-0.862	-0.905	11.448	-0.224	-0.224	0.000	0.000	0.000	0.000
10	A	39	GLY	0	0.052	0.024	14.933	0.002	0.002	0.000	0.000	0.000	0.000
11	A	40	GLY	0	0.032	0.000	15.771	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	41	GLN	0	0.058	0.021	16.162	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	42	ALA	0	-0.028	-0.018	17.696	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	43	LEU	0	-0.014	-0.018	14.231	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	44	GLN	0	-0.003	0.007	13.065	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	45	PHE	0	0.070	0.046	12.245	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	46	PRO	0	0.020	0.015	12.194	-0.084	-0.084	0.000	0.000	0.000	0.000
18	A	47	LEU	0	0.008	0.007	9.080	-0.152	-0.152	0.000	0.000	0.000	0.000
19	A	48	GLU	-1	-0.886	-0.946	7.743	-0.914	-0.914	0.000	0.000	0.000	0.000
20	A	49	THR	0	-0.047	-0.031	7.813	-0.167	-0.167	0.000	0.000	0.000	0.000
21	A	50	ALA	0	0.027	0.012	7.439	-0.127	-0.127	0.000	0.000	0.000	0.000
22	A	51	LEU	0	-0.015	-0.020	3.091	-1.404	-0.747	0.149	-0.134	-0.673	0.000
23	A	52	TYR	0	0.000	0.006	3.661	-1.042	-0.594	0.011	-0.189	-0.269	-0.001
24	A	53	GLN	0	-0.048	-0.007	6.322	0.035	0.035	0.000	0.000	0.000	0.000
25	A	54	ALA	0	-0.012	0.005	2.232	-0.969	-0.255	1.559	-0.728	-1.544	-0.002
26	A	55	SER	0	-0.042	-0.026	2.381	-4.604	-3.215	4.073	-2.379	-3.083	-0.027
27	A	56	GLY	0	-0.012	-0.008	2.247	-0.059	0.203	2.221	-1.298	-1.185	0.001
28	A	57	ARG	1	0.828	0.906	2.846	2.253	0.136	0.175	2.262	-0.319	-0.001
29	A	58	VAL	0	0.013	-0.004	6.239	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	59	ASP	-1	-0.883	-0.934	8.564	-0.285	-0.285	0.000	0.000	0.000	0.000
31	A	60	ASP	-1	-0.835	-0.917	11.457	-0.250	-0.250	0.000	0.000	0.000	0.000
32	A	61	ALA	0	0.009	0.002	13.151	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	62	ALA	0	-0.004	-0.007	14.250	0.013	0.013	0.000	0.000	0.000	0.000
34	A	63	GLY	0	-0.027	-0.008	14.329	0.026	0.026	0.000	0.000	0.000	0.000
35	A	64	ALA	0	0.017	0.018	9.501	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	65	GLN	0	-0.072	-0.041	8.123	0.024	0.024	0.000	0.000	0.000	0.000
37	A	66	MET	0	-0.041	-0.019	6.316	0.140	0.140	0.000	0.000	0.000	0.000
38	A	67	THR	0	-0.010	-0.008	8.588	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	68	LEU	0	-0.022	0.002	7.790	0.024	0.024	0.000	0.000	0.000	0.000
40	A	69	ARG	1	0.842	0.874	10.029	0.184	0.184	0.000	0.000	0.000	0.000
41	A	70	ILE	0	-0.018	-0.014	12.123	0.011	0.011	0.000	0.000	0.000	0.000
42	A	71	ASP	-1	-0.805	-0.868	15.266	-0.173	-0.173	0.000	0.000	0.000	0.000
43	A	72	SER	0	-0.071	-0.045	18.040	0.020	0.020	0.000	0.000	0.000	0.000
44	A	73	VAL	0	0.010	-0.005	17.926	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	74	SER	0	-0.032	-0.008	20.394	0.019	0.019	0.000	0.000	0.000	0.000
46	A	75	GLN	0	0.013	0.008	22.728	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	76	ASN	0	-0.026	-0.011	25.085	0.010	0.010	0.000	0.000	0.000	0.000
48	A	77	LYS	1	0.845	0.904	27.864	0.117	0.117	0.000	0.000	0.000	0.000
49	A	78	GLU	-1	-0.881	-0.926	30.401	-0.083	-0.083	0.000	0.000	0.000	0.000
50	A	79	THR	0	0.000	-0.004	32.786	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	80	TYR	0	-0.021	-0.021	32.816	0.002	0.002	0.000	0.000	0.000	0.000
52	A	81	THR	0	-0.016	-0.019	35.452	0.007	0.007	0.000	0.000	0.000	0.000
53	A	82	VAL	0	0.042	0.008	38.358	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	83	THR	0	0.061	0.038	41.469	0.000	0.000	0.000	0.000	0.000	0.000
55	A	84	ARG	1	0.886	0.915	44.447	0.051	0.051	0.000	0.000	0.000	0.000
56	A	85	ALA	0	0.044	0.001	46.879	0.001	0.001	0.000	0.000	0.000	0.000
57	A	86	ALA	0	-0.038	0.004	45.804	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	87	VAL	0	-0.060	-0.044	44.008	0.000	0.000	0.000	0.000	0.000	0.000
59	A	88	ILE	0	-0.010	0.022	37.773	0.002	0.002	0.000	0.000	0.000	0.000
60	A	89	ASN	0	-0.043	-0.013	39.596	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	90	GLU	-1	-0.866	-0.905	34.364	-0.082	-0.082	0.000	0.000	0.000	0.000
62	A	91	TYR	0	0.004	0.003	32.513	0.005	0.005	0.000	0.000	0.000	0.000
63	A	92	LEU	0	-0.019	-0.003	27.747	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	93	LEU	0	0.017	0.014	26.199	0.001	0.001	0.000	0.000	0.000	0.000
65	A	94	ILE	0	-0.042	-0.034	23.296	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	95	LEU	0	0.007	0.012	17.681	0.000	0.000	0.000	0.000	0.000	0.000
67	A	96	THR	0	-0.036	-0.032	19.493	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	97	VAL	0	0.011	0.009	14.605	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	98	GLU	-1	-0.886	-0.921	16.121	-0.155	-0.155	0.000	0.000	0.000	0.000
70	A	99	ALA	0	0.023	0.010	11.922	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	100	GLN	0	-0.030	-0.014	13.025	0.044	0.044	0.000	0.000	0.000	0.000
72	A	101	VAL	0	-0.007	0.009	7.596	-0.059	-0.059	0.000	0.000	0.000	0.000
73	A	102	LEU	0	-0.002	-0.006	10.294	0.084	0.084	0.000	0.000	0.000	0.000
74	A	103	LYS	1	0.959	0.957	9.833	-0.230	-0.230	0.000	0.000	0.000	0.000
75	A	104	ARG	1	0.824	0.907	12.271	0.179	0.179	0.000	0.000	0.000	0.000
76	A	105	GLY	0	0.025	0.016	15.039	0.021	0.021	0.000	0.000	0.000	0.000
77	A	106	GLU	-1	-0.882	-0.929	16.009	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	107	PRO	0	-0.024	-0.002	14.354	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	108	VAL	0	-0.015	-0.001	10.516	0.045	0.045	0.000	0.000	0.000	0.000
80	A	109	GLY	0	0.003	0.001	12.025	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	110	LYS	1	0.928	0.959	13.427	-0.066	-0.066	0.000	0.000	0.000	0.000
82	A	111	PRO	0	0.064	0.041	13.723	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	112	MET	0	-0.066	-0.031	8.325	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	113	THR	0	0.027	0.009	13.867	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	114	VAL	0	-0.037	-0.020	12.255	0.013	0.013	0.000	0.000	0.000	0.000
86	A	115	SER	0	0.015	0.000	15.727	0.014	0.014	0.000	0.000	0.000	0.000
87	A	116	VAL	0	-0.024	0.016	17.114	0.008	0.008	0.000	0.000	0.000	0.000
88	A	117	ARG	1	0.881	0.923	19.679	0.149	0.149	0.000	0.000	0.000	0.000
89	A	118	ARG	1	0.777	0.864	19.317	0.232	0.232	0.000	0.000	0.000	0.000
90	A	119	VAL	0	0.028	0.024	25.615	0.004	0.004	0.000	0.000	0.000	0.000
91	A	120	LEU	0	-0.020	-0.003	29.227	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	121	ALA	0	0.018	-0.012	30.997	0.008	0.008	0.000	0.000	0.000	0.000
93	A	122	TYR	0	-0.031	0.002	33.385	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	123	ALA	0	0.000	0.000	36.051	0.006	0.006	0.000	0.000	0.000	0.000
95	A	124	ASP	-1	-0.902	-0.977	38.388	-0.079	-0.079	0.000	0.000	0.000	0.000
96	A	125	ASN	0	-0.099	-0.062	40.492	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	126	GLU	-1	-0.876	-0.921	35.399	-0.101	-0.101	0.000	0.000	0.000	0.000
98	A	127	ILE	0	-0.080	-0.056	36.143	0.000	0.000	0.000	0.000	0.000	0.000
99	A	128	LEU	0	0.024	0.044	35.418	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	129	GLY	0	0.002	0.020	34.956	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	130	LYS	1	0.965	0.961	34.285	0.088	0.088	0.000	0.000	0.000	0.000
102	A	131	GLN	0	0.001	-0.011	33.317	0.000	0.000	0.000	0.000	0.000	0.000
103	A	132	GLU	-1	-0.889	-0.950	31.092	-0.133	-0.133	0.000	0.000	0.000	0.000
104	A	133	GLU	-1	-0.837	-0.911	29.749	-0.136	-0.136	0.000	0.000	0.000	0.000
105	A	134	GLU	-1	-0.781	-0.874	28.812	-0.146	-0.146	0.000	0.000	0.000	0.000
106	A	135	ALA	0	-0.057	-0.031	27.115	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	136	ALA	0	0.026	0.016	25.252	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	137	LEU	0	0.059	0.025	24.088	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	138	TRP	0	-0.034	-0.045	22.935	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	139	ALA	0	-0.068	-0.035	20.938	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	140	GLU	-1	-0.806	-0.877	19.393	-0.271	-0.271	0.000	0.000	0.000	0.000
112	A	141	MET	0	-0.027	-0.017	18.496	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	142	ARG	1	0.902	0.945	17.228	0.260	0.260	0.000	0.000	0.000	0.000
114	A	143	GLN	0	-0.054	-0.028	14.482	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	144	ASP	-1	-0.793	-0.872	13.524	-0.407	-0.407	0.000	0.000	0.000	0.000
116	A	145	ALA	0	0.037	0.002	13.337	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	146	ALA	0	-0.015	-0.009	10.995	-0.053	-0.053	0.000	0.000	0.000	0.000
118	A	147	GLU	-1	-0.855	-0.924	9.146	-0.844	-0.844	0.000	0.000	0.000	0.000
119	A	148	GLN	0	-0.081	-0.052	8.670	-0.076	-0.076	0.000	0.000	0.000	0.000
120	A	149	ILE	0	-0.009	-0.004	7.885	0.046	0.046	0.000	0.000	0.000	0.000
121	A	150	VAL	0	0.041	0.013	3.533	-0.315	-0.050	0.007	-0.045	-0.227	0.000
122	A	151	ARG	1	0.951	0.992	3.928	-0.541	-0.260	0.001	-0.065	-0.217	0.000
123	A	152	ARG	1	0.969	0.976	6.082	0.497	0.497	0.000	0.000	0.000	0.000
124	A	153	LEU	0	-0.023	0.003	2.961	-0.249	0.277	0.122	-0.120	-0.528	0.000
125	A	154	THR	0	-0.106	-0.062	2.137	-2.927	-0.568	3.106	-2.284	-3.182	-0.009
126	A	155	PHE	0	-0.056	-0.033	3.090	2.222	1.239	0.033	1.239	-0.290	-0.001
127	A	156	LEU	0	0.069	0.037	5.405	-0.046	-0.046	0.000	0.000	0.000	0.000
128	A	157	LYS	1	0.923	0.965	6.045	-1.782	-1.782	0.000	0.000	0.000	0.000
129	A	158	ALA	0	-0.053	-0.021	7.924	-0.109	-0.109	0.000	0.000	0.000	0.000
130	A	159	GLU	-1	-1.004	-0.985	9.586	0.048	0.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:LEU)