FMO DATABASE

FMODB ID: 149JZ

Calculation Name: 3B8F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B8F

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1Q4

Base Structure: X-ray

Registration Date: 2023-03-14

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	140
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1317782.617966
FMO2-HF: Nuclear repulsion	1260143.875958
FMO2-HF: Total energy	-57638.742008
FMO2-MP2: Total energy	-57804.596704

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:ASN)

Summations of interaction energy for fragment #1(A:2:ASN)

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.
-36.587	-38.059	24.577	-10.728	-12.379	-0.018

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.009

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	GLU	-1	-0.845	-0.940	2.479	-10.775	-7.213	0.742	-1.831	-2.474	-0.018
4	A	5	GLN	0	-0.004	0.001	1.846	-12.822	-14.557	12.469	-5.002	-5.733	-0.037
5	A	6	GLN	0	-0.013	-0.010	1.786	-11.972	-15.409	11.367	-3.886	-4.044	0.037
6	A	7	LEU	0	-0.012	-0.006	5.288	0.029	0.167	-0.001	-0.009	-0.128	0.000
7	A	8	TYR	0	0.009	-0.002	7.221	0.220	0.220	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.889	-0.936	6.855	-0.647	-0.647	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.021	0.015	8.705	0.208	0.208	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.003	-0.001	10.765	0.063	0.063	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.857	0.910	11.689	1.010	1.010	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.049	-0.037	9.866	0.249	0.249	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.009	0.007	14.202	0.065	0.065	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.032	-0.016	16.568	0.030	0.030	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.868	-0.910	15.568	-0.675	-0.675	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.056	-0.024	18.373	0.049	0.049	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.803	0.890	20.179	0.067	0.067	0.000	0.000	0.000	0.000
18	A	19	TYR	0	-0.004	-0.013	21.639	0.028	0.028	0.000	0.000	0.000	0.000
19	A	20	PRO	0	0.003	0.017	23.012	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.103	-0.066	23.979	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.891	-0.937	26.934	-0.179	-0.179	0.000	0.000	0.000	0.000
22	A	23	TRP	0	-0.018	-0.005	23.555	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.034	0.007	22.473	0.026	0.026	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.008	-0.010	19.954	-0.058	-0.058	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.042	-0.013	17.538	0.062	0.062	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.008	0.003	16.202	-0.089	-0.089	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.008	0.002	12.424	0.084	0.084	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.018	-0.010	14.224	-0.102	-0.102	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.903	0.971	8.187	-2.336	-2.336	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.037	0.011	12.426	-0.215	-0.215	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.829	-0.921	12.661	1.143	1.143	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.805	-0.854	12.809	1.650	1.650	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.044	-0.033	9.760	0.299	0.299	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.081	-0.060	9.470	0.325	0.325	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.000	-0.004	7.460	-0.176	-0.176	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.017	0.000	11.945	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	THR	0	0.046	0.014	14.097	-0.054	-0.054	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.103	-0.067	16.599	0.041	0.041	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.052	0.019	19.771	-0.050	-0.050	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.006	0.004	22.527	0.027	0.027	0.000	0.000	0.000	0.000
41	A	42	PRO	0	-0.051	-0.009	25.531	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.793	-0.887	28.665	-0.057	-0.057	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.036	-0.019	31.115	0.016	0.016	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.012	0.001	34.459	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.007	-0.010	37.889	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.112	0.059	35.858	0.006	0.006	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.061	-0.032	35.404	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.092	-0.058	34.584	0.008	0.008	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.902	-0.930	30.805	-0.065	-0.065	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.055	-0.033	27.752	0.013	0.013	0.000	0.000	0.000	0.000
51	A	52	CYS	0	-0.023	-0.016	21.807	0.028	0.028	0.000	0.000	0.000	0.000
52	A	53	MET	0	0.066	0.043	20.771	0.026	0.026	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.801	-0.913	18.637	-0.073	-0.073	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.033	-0.031	20.641	0.059	0.059	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.041	0.015	23.007	0.029	0.029	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.032	0.021	17.610	0.048	0.048	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.010	-0.016	19.628	0.068	0.068	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.017	0.003	21.322	0.031	0.031	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.854	-0.911	19.799	0.514	0.514	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.014	-0.002	18.855	0.044	0.044	0.000	0.000	0.000	0.000
61	A	62	HIS	0	-0.028	-0.021	20.413	0.018	0.018	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.823	0.919	22.942	-0.432	-0.432	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.050	-0.038	20.305	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.022	0.006	22.426	0.006	0.006	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.819	0.904	16.424	-1.073	-1.073	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.876	0.935	18.028	-0.691	-0.691	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.016	-0.003	15.689	0.140	0.140	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.036	-0.034	11.221	0.062	0.062	0.000	0.000	0.000	0.000
69	A	70	HIS	0	0.041	0.041	8.042	0.120	0.120	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.036	0.018	12.123	0.140	0.140	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.015	-0.011	10.230	-0.143	-0.143	0.000	0.000	0.000	0.000
72	A	73	CYS	0	0.001	0.004	13.496	0.119	0.119	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.002	0.015	12.204	-0.119	-0.119	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.047	0.004	16.619	0.096	0.096	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.909	0.970	19.919	0.361	0.361	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.876	-0.936	21.718	-0.355	-0.355	0.000	0.000	0.000	0.000
77	A	78	ASN	0	0.034	0.021	24.768	0.013	0.013	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.817	-0.909	23.169	-0.329	-0.329	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.058	-0.020	23.131	-0.057	-0.057	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.063	-0.027	23.206	0.006	0.006	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.941	-0.979	18.219	-0.814	-0.814	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.039	-0.026	14.782	0.069	0.069	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.851	0.915	16.630	0.410	0.410	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.021	0.007	13.357	0.045	0.045	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.045	-0.007	16.338	0.058	0.058	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.040	0.003	17.751	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.047	0.052	17.214	0.031	0.031	0.000	0.000	0.000	0.000
88	A	89	CYS	0	-0.021	0.004	20.126	0.008	0.008	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.088	0.025	23.736	0.021	0.021	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.038	0.010	26.114	0.021	0.021	0.000	0.000	0.000	0.000
91	A	93	GLN	0	0.007	0.004	21.368	0.051	0.051	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.780	-0.858	22.871	0.056	0.056	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.869	0.947	23.621	-0.052	-0.052	0.000	0.000	0.000	0.000
94	A	96	LEU	0	0.001	-0.004	17.976	0.038	0.038	0.000	0.000	0.000	0.000
95	A	97	PHE	0	0.044	0.009	21.415	0.040	0.040	0.000	0.000	0.000	0.000
96	A	98	TYR	0	0.017	0.020	23.500	0.020	0.020	0.000	0.000	0.000	0.000
97	A	99	TRP	0	-0.002	-0.015	20.001	0.017	0.017	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.035	0.034	21.120	0.033	0.033	0.000	0.000	0.000	0.000
99	A	101	PRO	0	-0.005	-0.008	20.580	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.823	-0.894	17.071	0.075	0.075	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.002	0.020	15.636	0.035	0.035	0.000	0.000	0.000	0.000
102	A	104	GLN	0	-0.065	-0.030	11.161	-0.206	-0.206	0.000	0.000	0.000	0.000
103	A	105	CYS	0	-0.013	-0.018	12.990	0.042	0.042	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.007	0.010	11.399	-0.069	-0.069	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.023	-0.013	12.908	0.109	0.109	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.009	-0.013	15.336	-0.090	-0.090	0.000	0.000	0.000	0.000
107	A	109	ASN	0	-0.062	-0.051	14.114	0.013	0.013	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.011	-0.018	18.135	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.941	0.970	16.074	0.750	0.750	0.000	0.000	0.000	0.000
110	A	112	GLN	0	0.041	0.050	15.434	-0.084	-0.084	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.888	-0.930	11.525	-1.716	-1.716	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.037	-0.022	7.705	0.218	0.218	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.011	0.004	8.806	-0.198	-0.198	0.000	0.000	0.000	0.000
114	A	116	PHE	0	-0.017	-0.016	6.393	0.228	0.228	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.843	0.902	11.254	0.391	0.391	0.000	0.000	0.000	0.000
116	A	118	PRO	0	0.023	0.023	14.664	0.037	0.037	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.027	0.014	16.526	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.867	0.899	19.364	-0.079	-0.079	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.865	-0.917	18.072	-0.256	-0.256	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.051	-0.018	17.266	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	123	GLN	0	-0.085	-0.042	21.430	0.009	0.009	0.000	0.000	0.000	0.000
122	A	124	PRO	0	0.025	0.015	24.400	0.024	0.024	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.015	-0.008	26.040	0.003	0.003	0.000	0.000	0.000	0.000
124	A	126	HIS	1	0.803	0.880	26.539	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	127	TRP	0	0.033	-0.008	28.691	0.011	0.011	0.000	0.000	0.000	0.000
126	A	128	THR	0	0.002	0.011	28.065	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.984	-0.976	30.241	0.021	0.021	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.018	-0.017	31.391	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	TYR	0	-0.054	-0.014	33.423	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	132	HIS	0	0.008	-0.001	29.812	0.016	0.016	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.867	-0.927	31.247	0.121	0.121	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.895	-0.968	32.677	0.118	0.118	0.000	0.000	0.000	0.000
133	A	135	MET	0	-0.033	-0.024	28.829	0.018	0.018	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.004	0.005	27.298	0.026	0.026	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.949	0.983	27.899	-0.157	-0.157	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.804	-0.873	28.327	0.257	0.257	0.000	0.000	0.000	0.000
137	A	139	TRP	0	-0.007	-0.017	24.084	0.018	0.018	0.000	0.000	0.000	0.000
138	A	140	SER	0	-0.127	-0.062	24.317	0.041	0.041	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.045	-0.019	25.968	0.026	0.026	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.729	0.856	22.039	-0.255	-0.255	0.000	0.000	0.000	0.000

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