FMO DATABASE

FMODB ID: 4J14N

Calculation Name: 1SFE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SFE

Chain ID: A

ChEMBL ID:

UniProt ID: P06134

Base Structure: X-ray

Registration Date: 2023-09-24

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	165
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1599314.164973
FMO2-HF: Nuclear repulsion	1535476.353956
FMO2-HF: Total energy	-63837.811017
FMO2-MP2: Total energy	-64021.269147

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:12:LEU)

Summations of interaction energy for fragment #1(A:12: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.
-2.006	-0.316	0.021	-0.562	-1.149	0.003

Interaction energy analysis for fragmet #1(A:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.033

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	14	VAL	0	-0.021	-0.025	3.814	0.339	1.581	-0.002	-0.426	-0.814	0.002
4	A	15	ARG	1	0.819	0.903	6.224	-0.832	-0.832	0.000	0.000	0.000	0.000
5	A	16	TYR	0	-0.004	-0.009	9.830	0.114	0.114	0.000	0.000	0.000	0.000
6	A	17	ALA	0	0.015	0.003	12.942	0.009	0.009	0.000	0.000	0.000	0.000
7	A	18	LEU	0	-0.035	-0.008	16.712	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	19	ALA	0	-0.002	0.000	19.516	0.013	0.013	0.000	0.000	0.000	0.000
9	A	20	ASP	-1	-0.843	-0.903	22.611	-0.057	-0.057	0.000	0.000	0.000	0.000
10	A	21	CYS	0	-0.069	-0.030	24.644	0.012	0.012	0.000	0.000	0.000	0.000
11	A	22	GLU	-1	-0.830	-0.914	26.721	0.010	0.010	0.000	0.000	0.000	0.000
12	A	23	LEU	0	-0.072	-0.038	25.954	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	24	GLY	0	0.001	-0.001	27.319	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	25	ARG	1	0.808	0.879	22.320	0.094	0.094	0.000	0.000	0.000	0.000
15	A	26	CYS	0	-0.031	-0.023	20.509	0.004	0.004	0.000	0.000	0.000	0.000
16	A	27	LEU	0	0.021	0.018	13.387	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	28	VAL	0	-0.004	0.003	14.742	0.018	0.018	0.000	0.000	0.000	0.000
18	A	29	ALA	0	0.056	0.002	10.221	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	30	GLU	-1	-0.811	-0.885	9.806	0.506	0.506	0.000	0.000	0.000	0.000
20	A	31	SER	0	0.020	0.002	4.575	-0.036	-0.008	-0.001	-0.013	-0.015	0.000
21	A	32	GLU	-1	-0.808	-0.901	5.493	1.692	1.692	0.000	0.000	0.000	0.000
22	A	33	ARG	1	0.791	0.886	6.389	-1.569	-1.569	0.000	0.000	0.000	0.000
23	A	34	GLY	0	0.050	0.025	9.042	-0.172	-0.172	0.000	0.000	0.000	0.000
24	A	35	ILE	0	0.021	0.014	9.818	0.007	0.007	0.000	0.000	0.000	0.000
25	A	36	CYS	0	-0.057	-0.006	7.142	0.033	0.033	0.000	0.000	0.000	0.000
26	A	37	ALA	0	-0.018	-0.022	10.239	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	38	ILE	0	-0.016	0.001	12.819	0.010	0.010	0.000	0.000	0.000	0.000
28	A	39	LEU	0	-0.039	-0.005	14.049	0.002	0.002	0.000	0.000	0.000	0.000
29	A	40	LEU	0	0.021	-0.004	18.061	0.008	0.008	0.000	0.000	0.000	0.000
30	A	41	GLY	0	0.011	-0.011	21.691	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	42	ASP	-1	-0.838	-0.894	23.436	-0.058	-0.058	0.000	0.000	0.000	0.000
32	A	43	ASP	-1	-0.823	-0.895	23.550	-0.143	-0.143	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.741	-0.850	20.480	-0.139	-0.139	0.000	0.000	0.000	0.000
34	A	45	ALA	0	0.002	0.013	19.306	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	46	THR	0	-0.026	-0.030	18.875	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	47	LEU	0	-0.004	0.014	17.769	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	48	ILE	0	0.039	0.016	14.249	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	49	SER	0	-0.010	-0.011	13.866	-0.068	-0.068	0.000	0.000	0.000	0.000
39	A	50	GLU	-1	-0.787	-0.880	14.251	-0.202	-0.202	0.000	0.000	0.000	0.000
40	A	51	LEU	0	-0.016	-0.028	9.618	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	52	GLN	0	-0.025	-0.008	10.043	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	53	GLN	0	-0.057	-0.031	9.988	-0.094	-0.094	0.000	0.000	0.000	0.000
43	A	54	MET	0	-0.113	-0.038	8.919	0.053	0.053	0.000	0.000	0.000	0.000
44	A	55	PHE	0	-0.076	-0.062	4.822	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	56	PRO	0	0.057	0.035	5.594	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	57	ALA	0	-0.037	-0.022	5.942	0.229	0.229	0.000	0.000	0.000	0.000
47	A	58	ALA	0	-0.042	-0.005	7.267	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.822	-0.897	7.914	-0.319	-0.319	0.000	0.000	0.000	0.000
49	A	60	ASN	0	-0.078	-0.048	11.051	0.120	0.120	0.000	0.000	0.000	0.000
50	A	61	ALA	0	0.039	-0.002	12.811	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	62	PRO	0	-0.002	0.002	14.924	0.058	0.058	0.000	0.000	0.000	0.000
52	A	63	ALA	0	0.010	0.007	18.133	0.019	0.019	0.000	0.000	0.000	0.000
53	A	64	ASP	-1	-0.857	-0.919	13.601	0.301	0.301	0.000	0.000	0.000	0.000
54	A	65	LEU	0	0.043	-0.001	16.842	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	66	MET	0	-0.022	-0.005	14.376	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	67	PHE	0	-0.038	-0.015	13.328	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	68	GLN	0	0.047	0.000	15.657	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	69	GLN	0	-0.021	-0.003	18.833	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	70	HIS	1	0.860	0.921	14.450	-0.358	-0.358	0.000	0.000	0.000	0.000
60	A	71	VAL	0	0.025	0.023	16.348	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	72	ARG	1	0.898	0.949	18.539	-0.097	-0.097	0.000	0.000	0.000	0.000
62	A	73	GLU	-1	-0.887	-0.951	20.287	0.195	0.195	0.000	0.000	0.000	0.000
63	A	74	VAL	0	-0.025	-0.028	16.748	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	75	ILE	0	-0.006	-0.009	20.221	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	76	ALA	0	0.004	0.002	22.867	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	77	SER	0	-0.014	-0.016	22.641	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	78	LEU	0	-0.040	-0.013	20.860	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	79	ASN	0	0.034	0.025	24.622	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	80	GLN	0	0.011	0.035	27.779	0.003	0.003	0.000	0.000	0.000	0.000
70	A	81	ARG	1	0.846	0.908	28.864	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	82	ASP	-1	-0.844	-0.948	29.602	0.065	0.065	0.000	0.000	0.000	0.000
72	A	83	THR	0	-0.023	-0.006	26.404	0.004	0.004	0.000	0.000	0.000	0.000
73	A	84	PRO	0	0.003	0.006	25.031	0.001	0.001	0.000	0.000	0.000	0.000
74	A	85	LEU	0	-0.005	-0.001	17.742	0.003	0.003	0.000	0.000	0.000	0.000
75	A	86	THR	0	-0.010	-0.016	21.038	0.009	0.009	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.038	0.005	16.485	0.031	0.031	0.000	0.000	0.000	0.000
77	A	88	PRO	0	0.026	0.019	13.946	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	89	LEU	0	-0.002	-0.002	13.833	0.003	0.003	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.786	-0.853	7.142	1.190	1.190	0.000	0.000	0.000	0.000
80	A	91	ILE	0	0.011	0.006	10.512	-0.086	-0.086	0.000	0.000	0.000	0.000
81	A	92	ARG	1	0.860	0.911	3.079	-2.246	-1.826	0.024	-0.123	-0.320	0.001
82	A	93	GLY	0	0.034	0.002	10.232	-0.095	-0.095	0.000	0.000	0.000	0.000
83	A	94	THR	0	0.016	0.011	12.714	0.039	0.039	0.000	0.000	0.000	0.000
84	A	95	ALA	0	0.067	0.028	15.220	0.008	0.008	0.000	0.000	0.000	0.000
85	A	96	PHE	0	-0.002	0.001	17.996	0.002	0.002	0.000	0.000	0.000	0.000
86	A	97	GLN	0	0.056	0.027	14.932	0.016	0.016	0.000	0.000	0.000	0.000
87	A	98	GLN	0	0.023	0.022	12.914	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	99	GLN	0	-0.018	-0.009	17.754	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	100	VAL	0	-0.013	-0.009	21.145	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	101	TRP	0	-0.023	-0.038	13.969	0.001	0.001	0.000	0.000	0.000	0.000
91	A	102	GLN	0	0.032	0.024	20.441	0.014	0.014	0.000	0.000	0.000	0.000
92	A	103	ALA	0	0.028	0.007	21.689	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	104	LEU	0	-0.008	-0.009	21.660	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	105	ARG	1	0.900	0.941	19.862	-0.191	-0.191	0.000	0.000	0.000	0.000
95	A	106	THR	0	-0.093	-0.027	24.456	0.002	0.002	0.000	0.000	0.000	0.000
96	A	107	ILE	0	-0.048	-0.011	27.480	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	108	PRO	0	0.052	0.029	29.325	0.005	0.005	0.000	0.000	0.000	0.000
98	A	109	CYS	0	-0.034	-0.003	30.839	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	110	GLY	0	0.029	0.015	32.031	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	111	GLU	-1	-0.977	-0.968	33.463	0.038	0.038	0.000	0.000	0.000	0.000
101	A	112	THR	0	-0.022	-0.021	32.482	0.000	0.000	0.000	0.000	0.000	0.000
102	A	113	VAL	0	-0.018	-0.003	30.465	0.000	0.000	0.000	0.000	0.000	0.000
103	A	114	SER	0	0.019	-0.011	31.985	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	115	TYR	0	0.062	-0.001	26.750	0.002	0.002	0.000	0.000	0.000	0.000
105	A	116	GLN	0	-0.042	-0.029	30.807	0.000	0.000	0.000	0.000	0.000	0.000
106	A	117	GLN	0	0.078	0.062	33.373	0.002	0.002	0.000	0.000	0.000	0.000
107	A	118	LEU	0	0.069	0.050	26.066	0.004	0.004	0.000	0.000	0.000	0.000
108	A	119	ALA	0	-0.026	-0.027	29.210	0.005	0.005	0.000	0.000	0.000	0.000
109	A	120	ASN	0	-0.032	-0.032	30.232	0.002	0.002	0.000	0.000	0.000	0.000
110	A	121	ALA	0	0.027	0.020	30.592	0.002	0.002	0.000	0.000	0.000	0.000
111	A	122	ILE	0	-0.014	0.004	25.379	0.005	0.005	0.000	0.000	0.000	0.000
112	A	123	GLY	0	0.037	0.027	28.702	0.004	0.004	0.000	0.000	0.000	0.000
113	A	124	LYS	1	0.769	0.877	25.908	-0.069	-0.069	0.000	0.000	0.000	0.000
114	A	125	PRO	0	0.079	0.041	30.835	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	126	LYS	1	1.008	1.005	30.198	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	127	ALA	0	-0.029	0.001	27.404	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	128	VAL	0	0.084	0.031	28.014	0.001	0.001	0.000	0.000	0.000	0.000
118	A	129	ARG	1	0.978	0.991	26.704	0.023	0.023	0.000	0.000	0.000	0.000
119	A	130	ALA	0	0.044	0.017	23.974	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	131	VAL	0	0.039	0.024	23.467	0.001	0.001	0.000	0.000	0.000	0.000
121	A	132	ALA	0	-0.006	-0.001	24.260	0.001	0.001	0.000	0.000	0.000	0.000
122	A	133	SER	0	-0.048	-0.036	21.969	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	134	ALA	0	-0.015	0.006	19.818	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	135	CYS	0	-0.044	-0.022	19.843	0.006	0.006	0.000	0.000	0.000	0.000
125	A	136	ALA	0	-0.004	-0.001	21.239	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	137	ALA	0	0.013	0.014	16.438	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	138	ASN	0	-0.015	-0.042	15.911	0.016	0.016	0.000	0.000	0.000	0.000
128	A	139	LYS	1	0.927	0.963	10.110	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	140	LEU	0	0.017	0.012	13.494	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	141	ALA	0	0.057	0.035	16.788	0.014	0.014	0.000	0.000	0.000	0.000
131	A	142	ILE	0	-0.002	0.009	20.233	0.012	0.012	0.000	0.000	0.000	0.000
132	A	143	VAL	0	0.032	0.003	18.436	0.007	0.007	0.000	0.000	0.000	0.000
133	A	144	ILE	0	-0.026	0.007	16.633	0.015	0.015	0.000	0.000	0.000	0.000
134	A	145	PRO	0	0.030	0.024	20.877	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	146	CYS	0	-0.068	-0.006	21.696	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	147	HIS	0	-0.044	-0.046	24.248	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	148	ARG	1	0.834	0.883	27.186	-0.063	-0.063	0.000	0.000	0.000	0.000
138	A	149	VAL	0	-0.027	0.006	27.054	0.000	0.000	0.000	0.000	0.000	0.000
139	A	150	VAL	0	0.001	0.008	29.356	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	151	ARG	1	0.865	0.925	31.862	0.017	0.017	0.000	0.000	0.000	0.000
141	A	152	GLY	0	0.012	-0.030	33.193	0.001	0.001	0.000	0.000	0.000	0.000
142	A	153	ASP	-1	-0.786	-0.850	36.651	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	154	GLY	0	0.065	0.044	37.783	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	155	SER	0	-0.083	-0.050	35.248	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	156	LEU	0	0.011	-0.006	32.708	0.002	0.002	0.000	0.000	0.000	0.000
146	A	157	SER	0	-0.009	-0.006	30.983	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	158	GLY	0	0.010	-0.013	27.361	0.005	0.005	0.000	0.000	0.000	0.000
148	A	159	TYR	0	-0.021	-0.012	24.331	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	160	ARG	1	0.798	0.886	14.665	0.116	0.116	0.000	0.000	0.000	0.000
150	A	161	TRP	0	0.028	0.014	17.522	0.007	0.007	0.000	0.000	0.000	0.000
151	A	162	GLY	0	0.040	0.026	23.822	0.002	0.002	0.000	0.000	0.000	0.000
152	A	163	VAL	0	0.002	-0.011	27.407	0.006	0.006	0.000	0.000	0.000	0.000
153	A	164	SER	0	0.017	0.005	30.768	0.007	0.007	0.000	0.000	0.000	0.000
154	A	165	ARG	1	0.850	0.905	25.688	0.058	0.058	0.000	0.000	0.000	0.000
155	A	166	LYS	1	0.853	0.935	28.298	0.008	0.008	0.000	0.000	0.000	0.000
156	A	167	ALA	0	-0.011	-0.018	29.407	0.006	0.006	0.000	0.000	0.000	0.000
157	A	168	GLN	0	-0.048	-0.029	31.232	0.000	0.000	0.000	0.000	0.000	0.000
158	A	169	LEU	0	-0.013	-0.003	26.265	0.004	0.004	0.000	0.000	0.000	0.000
159	A	170	LEU	0	-0.012	-0.025	30.768	0.004	0.004	0.000	0.000	0.000	0.000
160	A	171	ARG	1	0.938	0.982	33.201	0.005	0.005	0.000	0.000	0.000	0.000
161	A	172	ARG	1	0.851	0.925	27.342	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	173	GLU	-1	-0.736	-0.837	29.426	0.047	0.047	0.000	0.000	0.000	0.000
163	A	174	ALA	0	-0.046	-0.002	34.220	0.004	0.004	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.933	-0.968	37.601	0.022	0.022	0.000	0.000	0.000	0.000
165	A	176	ASN	0	-0.051	-0.010	39.562	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)