FMO DATABASE

FMODB ID: 43V7N

Calculation Name: 1S4K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S4K

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZPR1

Base Structure: X-ray

Registration Date: 2023-06-20

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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1039754.253209
FMO2-HF: Nuclear repulsion	989296.975977
FMO2-HF: Total energy	-50457.277232
FMO2-MP2: Total energy	-50601.609032

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-1.599	-0.436	-0.003	-0.535	-0.625	0.002

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / 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

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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	2	MET	0	-0.008	0.014	3.846	-1.301	-0.138	-0.003	-0.535	-0.625	0.002
4	A	3	ASN	0	-0.004	-0.019	5.519	0.764	0.764	0.000	0.000	0.000	0.000
5	A	4	ALA	0	0.073	0.034	7.284	0.082	0.082	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.039	0.018	10.062	0.069	0.069	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.874	-0.934	5.830	-2.294	-2.294	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.014	0.008	10.241	0.090	0.090	0.000	0.000	0.000	0.000
9	A	8	GLN	0	-0.002	-0.006	12.785	0.048	0.048	0.000	0.000	0.000	0.000
10	A	9	ALA	0	-0.027	-0.014	12.746	0.056	0.056	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.007	-0.015	11.702	0.050	0.050	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.794	0.871	15.311	0.294	0.294	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.951	0.972	17.967	0.307	0.307	0.000	0.000	0.000	0.000
14	A	13	ILE	0	-0.007	0.016	16.106	0.024	0.024	0.000	0.000	0.000	0.000
15	A	14	PHE	0	-0.043	-0.019	16.631	0.026	0.026	0.000	0.000	0.000	0.000
16	A	15	ASP	-1	-0.866	-0.925	21.157	-0.129	-0.129	0.000	0.000	0.000	0.000
17	A	16	MET	0	-0.022	0.006	21.684	0.016	0.016	0.000	0.000	0.000	0.000
18	A	17	THR	0	-0.004	-0.040	22.782	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	18	ILE	0	-0.001	-0.011	20.879	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.799	-0.890	23.024	-0.127	-0.127	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.767	-0.857	25.264	-0.119	-0.119	0.000	0.000	0.000	0.000
22	A	21	CYS	0	-0.089	-0.032	20.396	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	22	THR	0	-0.034	-0.009	22.451	0.010	0.010	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.003	0.014	23.974	0.014	0.014	0.000	0.000	0.000	0.000
25	A	24	TYR	0	-0.004	-0.025	24.606	0.014	0.014	0.000	0.000	0.000	0.000
26	A	25	ILE	0	-0.055	-0.020	18.182	0.002	0.002	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.059	-0.076	19.334	0.004	0.004	0.000	0.000	0.000	0.000
28	A	27	GLN	0	-0.061	-0.011	21.666	0.019	0.019	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.785	-0.874	23.858	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	29	ASN	0	-0.066	-0.045	26.443	0.001	0.001	0.000	0.000	0.000	0.000
31	A	30	ASN	0	0.013	0.033	23.695	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	31	SER	0	0.018	-0.032	23.034	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.007	0.006	22.725	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	33	THR	0	-0.021	-0.038	18.917	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	34	TRP	0	0.038	-0.001	17.398	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	35	GLN	0	-0.008	-0.017	17.876	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	36	ARG	1	0.965	0.992	18.224	0.086	0.086	0.000	0.000	0.000	0.000
38	A	37	TRP	0	-0.033	-0.012	14.069	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.774	-0.855	13.491	-0.353	-0.353	0.000	0.000	0.000	0.000
40	A	39	ALA	0	-0.029	0.000	15.143	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	40	GLY	0	-0.018	-0.012	12.614	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.905	-0.939	13.392	-0.153	-0.153	0.000	0.000	0.000	0.000
43	A	42	ILE	0	-0.079	-0.051	14.351	0.042	0.042	0.000	0.000	0.000	0.000
44	A	43	PRO	0	-0.002	0.002	10.198	-0.059	-0.059	0.000	0.000	0.000	0.000
45	A	44	ILE	0	0.021	0.004	9.963	0.069	0.069	0.000	0.000	0.000	0.000
46	A	45	SER	0	0.007	0.015	11.710	0.056	0.056	0.000	0.000	0.000	0.000
47	A	46	PRO	0	0.051	-0.002	11.124	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.844	-0.900	12.267	0.061	0.061	0.000	0.000	0.000	0.000
49	A	48	ILE	0	0.009	-0.001	14.955	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	49	ILE	0	0.004	0.004	8.145	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	50	ALA	0	-0.009	-0.003	11.840	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.880	0.939	13.080	0.017	0.017	0.000	0.000	0.000	0.000
53	A	52	LEU	0	0.024	0.005	12.940	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.909	0.950	5.663	0.180	0.180	0.000	0.000	0.000	0.000
55	A	54	GLU	-1	-0.758	-0.859	12.354	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	55	MET	0	-0.020	-0.002	15.730	0.006	0.006	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.942	0.979	9.428	0.776	0.776	0.000	0.000	0.000	0.000
58	A	57	ALA	0	-0.006	0.001	14.667	0.009	0.009	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.916	0.960	16.083	0.088	0.088	0.000	0.000	0.000	0.000
60	A	59	ARG	1	0.800	0.872	18.033	0.245	0.245	0.000	0.000	0.000	0.000
61	A	60	GLN	0	-0.011	-0.008	16.671	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.849	0.907	18.202	0.053	0.053	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.946	0.986	21.290	0.087	0.087	0.000	0.000	0.000	0.000
64	A	63	ILE	0	0.055	0.028	20.115	0.010	0.010	0.000	0.000	0.000	0.000
65	A	64	ASN	0	-0.012	-0.008	19.773	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.013	0.000	23.634	0.009	0.009	0.000	0.000	0.000	0.000
67	A	66	ILE	0	0.030	0.006	26.714	0.007	0.007	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.057	0.024	25.284	0.005	0.005	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.876	-0.924	27.532	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.776	0.870	28.997	0.049	0.049	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.022	-0.002	29.916	0.004	0.004	0.000	0.000	0.000	0.000
72	A	71	ASN	0	-0.014	-0.011	30.326	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	72	ASN	0	-0.032	0.007	31.628	0.005	0.005	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.859	0.934	34.602	0.040	0.040	0.000	0.000	0.000	0.000
75	A	74	ILE	0	0.034	0.017	36.739	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	75	GLY	0	0.003	-0.002	39.081	0.003	0.003	0.000	0.000	0.000	0.000
77	A	76	ASN	0	-0.058	-0.035	38.610	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	77	ASN	0	0.024	0.043	34.663	0.006	0.006	0.000	0.000	0.000	0.000
79	A	78	THR	0	-0.028	-0.032	36.223	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	79	MET	0	0.030	0.054	29.262	0.002	0.002	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.965	0.979	34.933	0.058	0.058	0.000	0.000	0.000	0.000
82	A	81	TYR	0	0.047	0.041	29.210	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	82	PHE	0	-0.057	-0.032	32.452	0.005	0.005	0.000	0.000	0.000	0.000
84	A	83	PRO	0	0.026	0.011	32.483	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.817	-0.867	33.190	-0.069	-0.069	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.045	0.019	31.221	0.001	0.001	0.000	0.000	0.000	0.000
87	A	86	SER	0	0.031	-0.011	33.912	0.004	0.004	0.000	0.000	0.000	0.000
88	A	87	SER	0	-0.054	-0.038	36.214	0.002	0.002	0.000	0.000	0.000	0.000
89	A	88	PHE	0	0.001	0.008	30.066	0.002	0.002	0.000	0.000	0.000	0.000
90	A	89	GLN	0	0.012	-0.018	34.190	0.002	0.002	0.000	0.000	0.000	0.000
91	A	90	SER	0	-0.095	-0.046	36.661	0.004	0.004	0.000	0.000	0.000	0.000
92	A	91	ILE	0	-0.075	-0.039	36.674	0.002	0.002	0.000	0.000	0.000	0.000
93	A	92	TYR	0	-0.032	-0.021	32.727	0.003	0.003	0.000	0.000	0.000	0.000
94	A	93	THR	0	-0.025	-0.041	35.315	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.893	-0.915	34.577	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.044	-0.003	31.451	0.000	0.000	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.848	-0.922	27.565	-0.064	-0.064	0.000	0.000	0.000	0.000
98	A	97	PHE	0	0.037	-0.011	25.164	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.016	0.000	22.188	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.932	-0.972	24.614	-0.064	-0.064	0.000	0.000	0.000	0.000
101	A	100	TRP	0	-0.046	-0.019	26.610	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.865	0.935	23.989	0.128	0.128	0.000	0.000	0.000	0.000
103	A	102	ILE	0	-0.049	-0.019	21.059	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	103	TYR	0	-0.064	-0.058	23.532	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	104	GLN	0	0.069	0.039	26.758	0.004	0.004	0.000	0.000	0.000	0.000
106	A	105	SER	0	-0.019	-0.014	21.379	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	106	VAL	0	-0.042	-0.023	22.614	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	107	ALA	0	0.013	-0.005	24.637	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.017	-0.001	25.542	0.003	0.003	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.840	-0.890	20.594	-0.231	-0.231	0.000	0.000	0.000	0.000
111	A	110	LEU	0	0.029	0.006	24.845	0.002	0.002	0.000	0.000	0.000	0.000
112	A	111	PHE	0	-0.035	-0.011	27.547	0.006	0.006	0.000	0.000	0.000	0.000
113	A	112	ALA	0	-0.013	-0.001	25.785	0.004	0.004	0.000	0.000	0.000	0.000
114	A	113	HIS	0	-0.107	-0.056	22.393	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	114	ASP	-1	-0.941	-0.961	27.738	-0.093	-0.093	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.078	-0.038	27.255	0.007	0.007	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.877	-0.954	30.859	-0.068	-0.068	0.000	0.000	0.000	0.000
118	A	117	ARG	1	0.916	0.962	33.050	0.069	0.069	0.000	0.000	0.000	0.000
119	A	118	LEU	0	0.021	0.008	31.387	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	CYS	0	-0.030	-0.010	35.606	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)