FMO DATABASE

FMODB ID: 5J1KZ

Calculation Name: 1SFE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	165
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1602197.845819
FMO2-HF: Nuclear repulsion	1538359.47594
FMO2-HF: Total energy	-63838.369878
FMO2-MP2: Total energy	-64021.771878

3D Structure Molmil

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.
-2.916	-1.106	0.051	-0.637	-1.225	0.004

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 : -0.033 / q_NPA : -0.041

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	-0.031	-0.031	3.859	0.407	1.590	-0.005	-0.443	-0.736	0.002
4	A	15	ARG	1	0.795	0.884	6.399	-0.835	-0.835	0.000	0.000	0.000	0.000
5	A	16	TYR	0	-0.006	-0.013	10.133	0.098	0.098	0.000	0.000	0.000	0.000
6	A	17	ALA	0	0.008	-0.004	12.969	0.009	0.009	0.000	0.000	0.000	0.000
7	A	18	LEU	0	-0.021	-0.006	16.781	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	19	ALA	0	-0.002	0.001	19.791	0.009	0.009	0.000	0.000	0.000	0.000
9	A	20	ASP	-1	-0.843	-0.900	22.846	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	21	CYS	0	-0.067	-0.026	25.040	0.013	0.013	0.000	0.000	0.000	0.000
11	A	22	GLU	-1	-0.831	-0.911	27.092	0.021	0.021	0.000	0.000	0.000	0.000
12	A	23	LEU	0	-0.050	-0.015	26.050	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	24	GLY	0	0.035	0.025	27.970	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	25	ARG	1	0.807	0.872	22.957	0.081	0.081	0.000	0.000	0.000	0.000
15	A	26	CYS	0	-0.048	-0.037	21.027	0.007	0.007	0.000	0.000	0.000	0.000
16	A	27	LEU	0	0.014	0.019	13.740	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	28	VAL	0	-0.008	-0.005	15.165	0.027	0.027	0.000	0.000	0.000	0.000
18	A	29	ALA	0	0.057	0.013	10.346	-0.046	-0.046	0.000	0.000	0.000	0.000
19	A	30	GLU	-1	-0.782	-0.868	10.017	0.532	0.532	0.000	0.000	0.000	0.000
20	A	31	SER	0	0.017	0.002	4.875	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	32	GLU	-1	-0.790	-0.887	6.253	1.472	1.472	0.000	0.000	0.000	0.000
22	A	33	ARG	1	0.784	0.886	6.260	-1.695	-1.695	0.000	0.000	0.000	0.000
23	A	34	GLY	0	0.006	0.008	9.244	-0.209	-0.209	0.000	0.000	0.000	0.000
24	A	35	ILE	0	0.014	0.008	9.947	0.028	0.028	0.000	0.000	0.000	0.000
25	A	36	CYS	0	-0.067	-0.024	7.280	0.019	0.019	0.000	0.000	0.000	0.000
26	A	37	ALA	0	-0.026	-0.017	10.266	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	38	ILE	0	-0.016	-0.005	12.869	0.008	0.008	0.000	0.000	0.000	0.000
28	A	39	LEU	0	-0.044	0.000	14.450	0.006	0.006	0.000	0.000	0.000	0.000
29	A	40	LEU	0	0.018	-0.008	18.536	0.005	0.005	0.000	0.000	0.000	0.000
30	A	41	GLY	0	0.012	-0.009	22.274	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	42	ASP	-1	-0.821	-0.887	23.947	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	43	ASP	-1	-0.795	-0.866	23.530	-0.131	-0.131	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.743	-0.852	20.684	-0.119	-0.119	0.000	0.000	0.000	0.000
34	A	45	ALA	0	0.007	0.021	19.390	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	46	THR	0	-0.045	-0.045	19.123	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	47	LEU	0	-0.011	0.008	18.338	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	48	ILE	0	0.022	0.005	14.367	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	49	SER	0	-0.033	-0.032	14.110	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	50	GLU	-1	-0.764	-0.858	14.637	-0.148	-0.148	0.000	0.000	0.000	0.000
40	A	51	LEU	0	-0.011	-0.008	9.862	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	52	GLN	0	-0.006	-0.014	10.087	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	53	GLN	0	-0.051	-0.027	10.351	-0.069	-0.069	0.000	0.000	0.000	0.000
43	A	54	MET	0	-0.124	-0.051	8.982	0.087	0.087	0.000	0.000	0.000	0.000
44	A	55	PHE	0	-0.041	-0.034	4.892	0.061	0.061	0.000	0.000	0.000	0.000
45	A	56	PRO	0	0.024	0.011	5.862	-0.078	-0.078	0.000	0.000	0.000	0.000
46	A	57	ALA	0	-0.018	-0.007	5.531	0.202	0.202	0.000	0.000	0.000	0.000
47	A	58	ALA	0	-0.019	0.007	7.208	-0.127	-0.127	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.825	-0.896	7.932	-0.316	-0.316	0.000	0.000	0.000	0.000
49	A	60	ASN	0	-0.084	-0.055	11.288	0.140	0.140	0.000	0.000	0.000	0.000
50	A	61	ALA	0	0.036	0.012	12.902	0.002	0.002	0.000	0.000	0.000	0.000
51	A	62	PRO	0	-0.002	0.004	15.014	0.060	0.060	0.000	0.000	0.000	0.000
52	A	63	ALA	0	0.009	-0.002	18.189	0.020	0.020	0.000	0.000	0.000	0.000
53	A	64	ASP	-1	-0.843	-0.911	13.905	0.287	0.287	0.000	0.000	0.000	0.000
54	A	65	LEU	0	0.040	0.000	17.098	0.006	0.006	0.000	0.000	0.000	0.000
55	A	66	MET	0	-0.022	0.003	14.223	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	67	PHE	0	-0.019	-0.011	13.444	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	68	GLN	0	0.041	-0.006	15.853	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	69	GLN	0	-0.050	-0.007	19.106	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	70	HIS	1	0.854	0.908	14.617	-0.368	-0.368	0.000	0.000	0.000	0.000
60	A	71	VAL	0	0.010	0.011	16.570	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	72	ARG	1	0.889	0.931	18.665	-0.098	-0.098	0.000	0.000	0.000	0.000
62	A	73	GLU	-1	-0.865	-0.939	20.462	0.210	0.210	0.000	0.000	0.000	0.000
63	A	74	VAL	0	-0.017	-0.022	17.037	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	75	ILE	0	0.005	-0.004	20.515	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	76	ALA	0	-0.017	-0.001	23.230	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	77	SER	0	-0.010	-0.023	23.125	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	78	LEU	0	-0.044	-0.024	21.314	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	79	ASN	0	0.013	0.023	24.870	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	80	GLN	0	0.041	0.045	28.177	0.004	0.004	0.000	0.000	0.000	0.000
70	A	81	ARG	1	0.814	0.898	29.223	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	82	ASP	-1	-0.817	-0.930	30.000	0.079	0.079	0.000	0.000	0.000	0.000
72	A	83	THR	0	-0.017	-0.006	27.032	0.005	0.005	0.000	0.000	0.000	0.000
73	A	84	PRO	0	-0.016	0.010	25.192	0.003	0.003	0.000	0.000	0.000	0.000
74	A	85	LEU	0	0.010	0.007	18.080	0.005	0.005	0.000	0.000	0.000	0.000
75	A	86	THR	0	-0.022	-0.025	20.880	0.015	0.015	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.022	0.017	16.629	0.030	0.030	0.000	0.000	0.000	0.000
77	A	88	PRO	0	0.015	0.015	13.971	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	89	LEU	0	0.019	0.003	13.687	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.768	-0.834	6.984	1.486	1.486	0.000	0.000	0.000	0.000
80	A	91	ILE	0	0.025	0.005	10.351	-0.064	-0.064	0.000	0.000	0.000	0.000
81	A	92	ARG	1	0.864	0.935	2.882	-3.149	-2.522	0.056	-0.194	-0.489	0.002
82	A	93	GLY	0	0.042	0.001	10.358	-0.110	-0.110	0.000	0.000	0.000	0.000
83	A	94	THR	0	0.017	0.010	12.832	0.044	0.044	0.000	0.000	0.000	0.000
84	A	95	ALA	0	0.078	0.027	15.078	0.002	0.002	0.000	0.000	0.000	0.000
85	A	96	PHE	0	-0.028	-0.007	17.837	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	97	GLN	0	0.038	0.014	14.894	0.015	0.015	0.000	0.000	0.000	0.000
87	A	98	GLN	0	0.010	0.002	13.247	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	99	GLN	0	-0.010	0.000	18.181	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	100	VAL	0	0.000	0.000	21.361	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	101	TRP	0	-0.019	-0.026	14.041	0.000	0.000	0.000	0.000	0.000	0.000
91	A	102	GLN	0	0.061	0.037	20.716	0.016	0.016	0.000	0.000	0.000	0.000
92	A	103	ALA	0	0.018	0.006	22.092	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	104	LEU	0	-0.025	-0.009	21.938	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	105	ARG	1	0.877	0.937	20.036	-0.221	-0.221	0.000	0.000	0.000	0.000
95	A	106	THR	0	-0.084	-0.042	24.650	0.004	0.004	0.000	0.000	0.000	0.000
96	A	107	ILE	0	-0.031	0.000	27.979	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	108	PRO	0	0.036	0.029	29.631	0.005	0.005	0.000	0.000	0.000	0.000
98	A	109	CYS	0	-0.045	-0.019	30.905	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	110	GLY	0	0.032	0.019	32.281	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	111	GLU	-1	-0.971	-0.961	34.044	0.050	0.050	0.000	0.000	0.000	0.000
101	A	112	THR	0	-0.020	-0.023	32.667	0.000	0.000	0.000	0.000	0.000	0.000
102	A	113	VAL	0	-0.034	-0.006	30.975	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	114	SER	0	0.030	-0.015	32.229	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	115	TYR	0	0.048	0.000	26.960	0.003	0.003	0.000	0.000	0.000	0.000
105	A	116	GLN	0	-0.054	-0.026	30.664	0.000	0.000	0.000	0.000	0.000	0.000
106	A	117	GLN	0	0.076	0.057	33.333	0.001	0.001	0.000	0.000	0.000	0.000
107	A	118	LEU	0	0.055	0.036	25.964	0.004	0.004	0.000	0.000	0.000	0.000
108	A	119	ALA	0	-0.020	-0.019	29.111	0.006	0.006	0.000	0.000	0.000	0.000
109	A	120	ASN	0	-0.001	-0.014	30.108	0.002	0.002	0.000	0.000	0.000	0.000
110	A	121	ALA	0	0.036	0.036	30.769	0.002	0.002	0.000	0.000	0.000	0.000
111	A	122	ILE	0	-0.001	0.011	25.351	0.006	0.006	0.000	0.000	0.000	0.000
112	A	123	GLY	0	0.019	0.019	28.607	0.004	0.004	0.000	0.000	0.000	0.000
113	A	124	LYS	1	0.762	0.859	25.974	-0.088	-0.088	0.000	0.000	0.000	0.000
114	A	125	PRO	0	0.095	0.046	30.727	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.976	0.989	30.267	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	127	ALA	0	0.006	0.013	27.268	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	128	VAL	0	0.049	0.030	27.870	0.001	0.001	0.000	0.000	0.000	0.000
118	A	129	ARG	1	0.947	0.960	25.894	0.007	0.007	0.000	0.000	0.000	0.000
119	A	130	ALA	0	0.017	0.028	24.098	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	131	VAL	0	0.036	0.006	23.597	0.001	0.001	0.000	0.000	0.000	0.000
121	A	132	ALA	0	0.035	0.025	24.248	0.003	0.003	0.000	0.000	0.000	0.000
122	A	133	SER	0	-0.026	-0.024	22.367	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	134	ALA	0	-0.018	-0.004	19.718	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	135	CYS	0	-0.031	-0.008	19.807	0.010	0.010	0.000	0.000	0.000	0.000
125	A	136	ALA	0	-0.010	-0.003	21.452	0.000	0.000	0.000	0.000	0.000	0.000
126	A	137	ALA	0	-0.010	-0.005	16.494	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	138	ASN	0	0.005	-0.028	15.772	0.026	0.026	0.000	0.000	0.000	0.000
128	A	139	LYS	1	0.917	0.956	10.538	-0.107	-0.107	0.000	0.000	0.000	0.000
129	A	140	LEU	0	0.024	0.023	13.564	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	141	ALA	0	0.058	0.026	17.004	0.010	0.010	0.000	0.000	0.000	0.000
131	A	142	ILE	0	-0.010	0.007	20.481	0.011	0.011	0.000	0.000	0.000	0.000
132	A	143	VAL	0	0.023	0.000	18.632	0.006	0.006	0.000	0.000	0.000	0.000
133	A	144	ILE	0	-0.031	-0.008	16.899	0.021	0.021	0.000	0.000	0.000	0.000
134	A	145	PRO	0	0.032	0.026	21.072	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	146	CYS	0	-0.087	-0.020	21.926	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	147	HIS	0	-0.008	-0.021	24.399	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	148	ARG	1	0.841	0.892	27.424	-0.082	-0.082	0.000	0.000	0.000	0.000
138	A	149	VAL	0	-0.014	-0.002	27.597	0.001	0.001	0.000	0.000	0.000	0.000
139	A	150	VAL	0	0.035	0.034	29.390	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	151	ARG	1	0.866	0.909	31.863	0.006	0.006	0.000	0.000	0.000	0.000
141	A	152	GLY	0	0.008	-0.018	33.574	0.001	0.001	0.000	0.000	0.000	0.000
142	A	153	ASP	-1	-0.778	-0.842	36.913	0.001	0.001	0.000	0.000	0.000	0.000
143	A	154	GLY	0	0.061	0.043	37.697	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	155	SER	0	-0.073	-0.044	35.285	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	156	LEU	0	0.017	0.000	32.738	0.002	0.002	0.000	0.000	0.000	0.000
146	A	157	SER	0	-0.016	-0.018	31.198	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	158	GLY	0	0.005	0.004	27.396	0.005	0.005	0.000	0.000	0.000	0.000
148	A	159	TYR	0	0.008	-0.028	24.588	0.006	0.006	0.000	0.000	0.000	0.000
149	A	160	ARG	1	0.807	0.886	14.714	0.080	0.080	0.000	0.000	0.000	0.000
150	A	161	TRP	0	0.029	0.016	17.545	0.008	0.008	0.000	0.000	0.000	0.000
151	A	162	GLY	0	0.047	0.026	23.869	0.000	0.000	0.000	0.000	0.000	0.000
152	A	163	VAL	0	-0.019	-0.025	27.532	0.006	0.006	0.000	0.000	0.000	0.000
153	A	164	SER	0	0.008	0.001	30.754	0.007	0.007	0.000	0.000	0.000	0.000
154	A	165	ARG	1	0.824	0.882	25.965	0.041	0.041	0.000	0.000	0.000	0.000
155	A	166	LYS	1	0.795	0.906	28.235	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	167	ALA	0	0.009	-0.007	29.756	0.005	0.005	0.000	0.000	0.000	0.000
157	A	168	GLN	0	-0.047	-0.017	31.377	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	169	LEU	0	0.014	0.002	26.359	0.003	0.003	0.000	0.000	0.000	0.000
159	A	170	LEU	0	0.012	-0.010	30.885	0.004	0.004	0.000	0.000	0.000	0.000
160	A	171	ARG	1	0.874	0.941	33.309	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	172	ARG	1	0.842	0.913	27.376	-0.045	-0.045	0.000	0.000	0.000	0.000
162	A	173	GLU	-1	-0.739	-0.832	29.745	0.064	0.064	0.000	0.000	0.000	0.000
163	A	174	ALA	0	-0.041	-0.020	34.386	0.003	0.003	0.000	0.000	0.000	0.000
164	A	175	GLU	-1	-0.926	-0.958	37.793	0.031	0.031	0.000	0.000	0.000	0.000
165	A	176	ASN	0	-0.064	-0.022	39.576	-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:12:LEU)