FMO DATABASE

FMODB ID: 4N49N

Calculation Name: 3B8F-A-Xray308

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	141
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1322013.764266
FMO2-HF: Nuclear repulsion	1264224.807351
FMO2-HF: Total energy	-57788.956915
FMO2-MP2: Total energy	-57955.257515

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:ACE )

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

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.
-0.068	1.96	0.001	-0.997	-1.032	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / 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	3	ILE	0	0.048	0.036	3.842	0.009	1.419	-0.005	-0.701	-0.704	-0.002
4	A	4	GLU	-1	-0.878	-0.954	3.725	-0.250	0.432	0.006	-0.267	-0.421	-0.002
5	A	5	GLN	0	0.004	0.003	5.174	-0.507	-0.571	0.000	-0.029	0.093	0.000
6	A	6	GLN	0	-0.015	-0.006	7.121	0.482	0.482	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.008	-0.001	8.921	0.171	0.171	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.015	-0.001	9.685	0.078	0.078	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.895	-0.943	11.094	-0.361	-0.361	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.022	0.015	13.046	0.073	0.073	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.007	0.000	14.667	0.049	0.049	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.893	0.951	15.547	0.277	0.277	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.040	-0.033	15.933	0.065	0.065	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.013	0.007	19.015	0.027	0.027	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.031	-0.016	19.227	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.927	-0.962	20.635	-0.181	-0.181	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.013	0.004	23.178	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.798	0.895	24.705	0.088	0.088	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.015	-0.015	24.703	0.008	0.008	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.000	0.012	26.668	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.102	-0.059	28.065	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.882	-0.932	30.133	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	23	TRP	0	-0.017	-0.007	25.220	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.032	0.008	24.920	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.004	-0.008	22.001	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.039	-0.013	20.150	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.000	0.005	18.023	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.006	0.000	14.600	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.016	-0.006	15.820	0.018	0.018	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.923	0.969	10.507	0.081	0.081	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.037	0.010	14.453	0.040	0.040	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.892	-0.966	14.712	0.017	0.017	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.863	-0.905	14.595	-0.087	-0.087	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.063	-0.037	12.725	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.067	-0.050	13.566	-0.056	-0.056	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.009	-0.009	11.551	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.016	0.000	15.940	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.028	0.005	17.526	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.066	-0.043	19.861	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.038	0.012	22.180	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.004	0.000	24.932	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.061	-0.014	27.572	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.801	-0.902	30.929	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.043	-0.021	33.561	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.012	-0.001	36.608	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.007	-0.008	39.838	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.094	0.059	37.408	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.059	-0.030	36.756	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.093	-0.071	36.384	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.901	-0.933	32.035	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.048	-0.030	29.193	0.003	0.003	0.000	0.000	0.000	0.000
52	A	92	CYS	0	-0.022	-0.021	22.857	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.080	0.046	22.396	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.828	-0.921	19.671	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.050	-0.034	22.092	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.032	0.008	25.329	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.053	0.031	20.057	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.015	-0.014	21.613	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.002	-0.007	23.036	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.929	-0.964	23.065	-0.089	-0.089	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.006	0.003	21.155	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.016	-0.011	23.010	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.904	0.968	26.516	0.058	0.058	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.077	-0.051	23.922	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.022	0.006	25.450	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.871	0.951	20.099	0.074	0.074	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.961	1.001	18.907	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.006	-0.014	16.996	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.020	-0.039	12.429	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.026	0.047	8.755	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.045	0.020	13.252	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.013	-0.014	11.182	0.022	0.022	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.007	0.010	14.659	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.007	0.002	14.053	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.054	0.006	18.087	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.902	0.972	21.250	0.112	0.112	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.952	-0.984	23.360	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.020	0.021	26.511	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.827	-0.921	25.857	-0.076	-0.076	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.057	-0.021	25.897	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.055	-0.031	24.746	0.010	0.010	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.954	-0.982	19.016	-0.086	-0.086	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.053	-0.030	16.864	0.009	0.009	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.947	0.973	17.619	0.041	0.041	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.034	0.014	13.637	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.051	-0.018	16.863	0.021	0.021	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.036	0.005	18.206	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.057	0.061	17.898	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	CYS	0	-0.010	0.010	20.865	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.077	0.021	24.450	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.040	0.008	26.710	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.011	-0.002	21.746	0.006	0.006	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.784	-0.864	23.594	0.030	0.030	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.895	0.957	24.866	0.015	0.015	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.013	0.002	18.888	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.040	0.010	22.306	0.007	0.007	0.000	0.000	0.000	0.000
97	A	98	TYR	0	0.018	0.020	24.216	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	TRP	0	0.024	0.000	20.937	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.028	0.027	21.795	0.009	0.009	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.008	-0.015	21.075	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.818	-0.906	17.018	0.168	0.168	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.010	0.026	15.907	0.022	0.022	0.000	0.000	0.000	0.000
103	A	104	GLN	0	-0.083	-0.036	11.366	0.056	0.056	0.000	0.000	0.000	0.000
104	A	105	CYS	0	-0.007	-0.016	13.709	-0.049	-0.049	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.007	0.013	12.029	0.033	0.033	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.022	-0.011	13.300	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.015	0.000	15.293	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.060	-0.052	14.014	0.025	0.025	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.024	-0.029	17.853	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.934	0.964	15.424	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	112	GLN	0	0.045	0.051	15.339	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.891	-0.928	10.762	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.029	-0.020	7.847	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	115	ILE	0	0.007	0.003	8.356	0.089	0.089	0.000	0.000	0.000	0.000
115	A	116	PHE	0	-0.011	-0.013	7.282	-0.081	-0.081	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.928	0.970	11.095	-0.149	-0.149	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.033	0.031	14.351	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.026	0.010	16.444	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.861	0.911	19.280	-0.158	-0.158	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.957	-0.986	17.580	0.184	0.184	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.059	-0.027	17.385	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.091	-0.036	21.354	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	124	PRO	0	0.023	0.012	24.052	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.015	-0.007	25.711	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	HIS	1	0.795	0.866	26.615	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	127	TRP	0	0.032	-0.001	28.753	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.010	0.021	28.397	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.981	-0.976	30.049	0.055	0.055	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.020	-0.016	31.377	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.049	-0.014	33.581	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	132	HIS	0	0.029	0.023	29.432	0.005	0.005	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.883	-0.946	31.355	0.050	0.050	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.917	-0.981	32.744	0.034	0.034	0.000	0.000	0.000	0.000
134	A	135	MET	0	-0.025	-0.022	29.199	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.017	0.001	27.471	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.958	0.984	27.965	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.855	-0.910	28.959	0.020	0.020	0.000	0.000	0.000	0.000
138	A	139	TRP	0	-0.027	-0.027	24.471	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.153	-0.088	24.632	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.056	-0.026	26.033	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	ARG	0	-0.134	-0.050	23.078	0.001	0.001	0.000	0.000	0.000	0.000

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