FMO DATABASE

FMODB ID: 5J4KZ

Calculation Name: 1SH8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SH8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HUE3

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1438053.036813
FMO2-HF: Nuclear repulsion	1378423.094363
FMO2-HF: Total energy	-59629.94245
FMO2-MP2: Total energy	-59804.91597

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:HIS)

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

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.
-9.684	-4.335	1.968	-3.068	-4.248	-0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : 0.000

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	2	PRO	0	-0.020	0.011	2.400	-12.045	-6.964	1.949	-3.172	-3.857	-0.019
4	A	3	LEU	0	0.013	-0.003	3.477	2.168	2.269	0.020	0.141	-0.262	0.000
5	A	4	PRO	0	-0.012	0.008	6.613	-0.183	-0.183	0.000	0.000	0.000	0.000
6	A	5	THR	0	0.112	0.025	8.503	0.119	0.119	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.856	-0.917	11.204	-0.887	-0.887	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.016	0.006	10.702	0.148	0.148	0.000	0.000	0.000	0.000
9	A	8	ALA	0	0.044	0.023	10.178	0.169	0.169	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.929	0.955	12.218	1.074	1.074	0.000	0.000	0.000	0.000
11	A	10	HIS	0	-0.048	-0.020	15.582	0.069	0.069	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.010	-0.009	12.411	0.124	0.124	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.036	-0.028	14.873	0.111	0.111	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.824	-0.912	17.155	-0.578	-0.578	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.952	-0.992	19.805	-0.513	-0.513	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.906	0.981	14.964	0.802	0.802	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.013	-0.003	19.962	0.056	0.056	0.000	0.000	0.000	0.000
18	A	17	ALA	0	0.068	0.019	22.710	0.004	0.004	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.060	-0.031	26.115	0.013	0.013	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.060	0.026	22.230	0.021	0.021	0.000	0.000	0.000	0.000
21	A	20	GLN	0	0.054	0.047	24.526	0.035	0.035	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.902	0.942	25.672	0.289	0.289	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.048	-0.016	26.925	0.015	0.015	0.000	0.000	0.000	0.000
24	A	23	GLY	0	0.054	0.025	27.560	0.014	0.014	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.022	-0.009	21.416	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.831	0.906	22.411	0.532	0.532	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.002	-0.006	17.435	0.022	0.022	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.865	-0.913	19.168	-0.433	-0.433	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.010	-0.012	13.282	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.023	-0.003	12.525	0.073	0.073	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.910	-0.956	8.213	-1.416	-1.416	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.005	0.010	4.086	0.184	0.351	-0.001	-0.037	-0.129	0.000
33	A	32	GLY	0	-0.003	0.004	6.809	0.352	0.352	0.000	0.000	0.000	0.000
34	A	33	TYR	0	-0.089	-0.073	9.446	0.312	0.312	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.001	0.016	11.923	-0.188	-0.188	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.908	0.942	14.603	0.630	0.630	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.023	-0.004	18.025	-0.059	-0.059	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.916	0.932	20.803	0.452	0.452	0.000	0.000	0.000	0.000
39	A	38	MET	0	-0.041	-0.010	24.399	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	39	PRO	0	-0.015	0.004	27.493	0.020	0.020	0.000	0.000	0.000	0.000
41	A	40	GLY	0	0.078	0.028	30.370	0.007	0.007	0.000	0.000	0.000	0.000
42	A	41	ALA	0	-0.053	-0.030	33.692	0.011	0.011	0.000	0.000	0.000	0.000
43	A	42	GLY	0	-0.023	0.000	33.926	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	43	ASN	0	-0.084	-0.042	30.857	0.006	0.006	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.849	-0.930	34.870	-0.188	-0.188	0.000	0.000	0.000	0.000
46	A	45	ASN	0	-0.048	-0.024	38.237	0.005	0.005	0.000	0.000	0.000	0.000
47	A	46	HIS	0	0.042	0.005	40.187	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.063	-0.040	42.608	0.006	0.006	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.038	0.026	42.476	0.003	0.003	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.091	-0.042	37.958	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	50	MET	0	0.042	0.072	29.977	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	51	TYR	0	0.004	0.005	34.699	0.010	0.010	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.031	0.002	34.165	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.017	0.006	32.372	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.045	0.030	30.325	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.010	-0.038	29.133	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	56	PHE	0	0.001	-0.014	26.959	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	57	THR	0	0.004	-0.005	25.264	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.024	-0.001	23.660	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.008	-0.016	23.549	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.916	-0.965	22.069	-0.358	-0.358	0.000	0.000	0.000	0.000
62	A	61	LEU	0	0.065	0.046	19.201	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	62	PRO	0	-0.004	-0.004	18.139	-0.080	-0.080	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.038	0.028	16.650	-0.059	-0.059	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.007	0.004	15.526	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.017	-0.001	13.998	-0.123	-0.123	0.000	0.000	0.000	0.000
67	A	66	LEU	0	0.035	0.017	12.057	-0.228	-0.228	0.000	0.000	0.000	0.000
68	A	67	PHE	0	-0.035	0.004	10.786	-0.188	-0.188	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.042	-0.027	9.336	-0.148	-0.148	0.000	0.000	0.000	0.000
70	A	69	THR	0	-0.044	-0.029	8.438	-0.437	-0.437	0.000	0.000	0.000	0.000
71	A	70	SER	0	0.002	-0.017	7.182	-1.030	-1.030	0.000	0.000	0.000	0.000
72	A	71	PHE	0	-0.022	0.009	6.352	0.670	0.670	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.819	-0.904	5.480	-1.293	-1.293	0.000	0.000	0.000	0.000
74	A	73	SER	0	-0.003	-0.033	6.200	0.429	0.429	0.000	0.000	0.000	0.000
75	A	74	ALA	0	-0.022	0.002	8.930	0.104	0.104	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.904	0.960	9.289	-0.678	-0.678	0.000	0.000	0.000	0.000
77	A	76	PHE	0	-0.033	-0.034	9.044	0.158	0.158	0.000	0.000	0.000	0.000
78	A	77	TYR	0	-0.006	-0.001	12.338	-0.135	-0.135	0.000	0.000	0.000	0.000
79	A	78	PRO	0	0.004	0.019	13.954	0.096	0.096	0.000	0.000	0.000	0.000
80	A	79	ILE	0	-0.045	-0.025	16.375	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	80	VAL	0	0.055	0.029	20.153	0.022	0.022	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.825	0.908	22.529	0.095	0.095	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.900	-0.952	25.214	-0.053	-0.053	0.000	0.000	0.000	0.000
84	A	83	MET	0	-0.030	-0.007	23.877	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	84	THR	0	-0.051	-0.004	28.145	0.011	0.011	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.016	0.005	29.193	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.908	0.950	31.432	0.100	0.100	0.000	0.000	0.000	0.000
88	A	87	PHE	0	0.034	0.009	32.982	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.800	0.892	32.918	0.115	0.115	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.950	0.982	35.525	0.129	0.129	0.000	0.000	0.000	0.000
91	A	90	PRO	0	-0.030	-0.015	36.333	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	91	ALA	0	0.057	0.040	33.324	0.001	0.001	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.915	0.946	35.249	0.134	0.134	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.044	0.035	34.431	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.849	-0.925	29.023	-0.281	-0.281	0.000	0.000	0.000	0.000
96	A	95	ILE	0	-0.041	-0.016	27.927	0.013	0.013	0.000	0.000	0.000	0.000
97	A	96	ARG	1	0.878	0.932	23.147	0.302	0.302	0.000	0.000	0.000	0.000
98	A	97	VAL	0	0.014	0.013	21.130	0.034	0.034	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.882	-0.913	18.025	-0.415	-0.415	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.004	0.003	17.004	0.062	0.062	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.943	0.960	13.431	0.199	0.199	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.006	0.002	11.598	0.092	0.092	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.821	-0.915	10.738	0.047	0.047	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.041	-0.006	7.595	0.037	0.037	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.984	-0.983	8.800	0.695	0.695	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.956	0.979	11.628	-0.082	-0.082	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.008	0.009	7.043	0.009	0.009	0.000	0.000	0.000	0.000
108	A	107	ARG	1	1.008	0.997	7.366	-1.078	-1.078	0.000	0.000	0.000	0.000
109	A	108	GLN	0	-0.003	-0.004	9.804	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.007	0.001	12.204	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.916	-0.956	6.641	3.018	3.018	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.040	-0.012	10.694	0.018	0.018	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.921	-0.966	12.700	0.201	0.201	0.000	0.000	0.000	0.000
114	A	113	ALA	0	-0.014	-0.001	13.198	-0.067	-0.067	0.000	0.000	0.000	0.000
115	A	114	GLY	0	-0.052	-0.037	13.290	-0.061	-0.061	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.968	-0.987	14.101	0.545	0.545	0.000	0.000	0.000	0.000
117	A	116	ARG	1	0.859	0.924	17.205	-0.432	-0.432	0.000	0.000	0.000	0.000
118	A	117	GLY	0	-0.027	0.008	17.661	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	118	LYS	1	0.883	0.926	17.568	-0.128	-0.128	0.000	0.000	0.000	0.000
120	A	119	ALA	0	0.048	0.037	15.814	0.039	0.039	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.923	-0.960	17.702	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	121	TYR	0	-0.048	-0.035	15.448	0.051	0.051	0.000	0.000	0.000	0.000
123	A	122	SER	0	0.030	0.013	18.827	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.044	-0.016	17.022	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.943	-0.973	21.058	-0.064	-0.064	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.035	-0.010	19.957	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	126	GLN	0	-0.018	-0.023	23.782	0.015	0.015	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.033	-0.011	24.964	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	128	THR	0	-0.004	-0.012	26.292	0.017	0.017	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.775	-0.896	28.547	-0.188	-0.188	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.896	-0.965	29.987	-0.218	-0.218	0.000	0.000	0.000	0.000
132	A	131	GLN	0	-0.095	-0.035	31.231	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	132	GLY	0	-0.036	-0.013	29.257	0.010	0.010	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.963	-0.974	30.255	-0.109	-0.109	0.000	0.000	0.000	0.000
135	A	134	VAL	0	0.008	0.001	29.189	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.006	-0.016	30.752	0.014	0.014	0.000	0.000	0.000	0.000
137	A	136	ALA	0	-0.018	-0.021	30.508	0.010	0.010	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.793	-0.869	28.401	-0.126	-0.126	0.000	0.000	0.000	0.000
139	A	138	SER	0	-0.015	-0.007	25.277	0.012	0.012	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.034	0.025	25.780	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	ALA	0	-0.006	-0.005	23.505	0.004	0.004	0.000	0.000	0.000	0.000
142	A	141	LEU	0	0.023	0.031	22.492	0.000	0.000	0.000	0.000	0.000	0.000
143	A	142	TYR	0	-0.015	-0.023	18.554	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	143	GLN	0	0.013	0.001	19.022	0.043	0.043	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.001	0.014	11.199	-0.077	-0.077	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.875	0.908	15.570	0.113	0.113	0.000	0.000	0.000	0.000
147	A	146	SER	0	0.046	0.034	14.616	-0.064	-0.064	0.000	0.000	0.000	0.000
148	A	147	HIS	0	-0.033	-0.014	14.337	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	148	ALA	0	0.005	0.013	17.437	0.044	0.044	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.977	0.986	20.657	-0.066	-0.066	0.000	0.000	0.000	0.000
151	A	150	PRO	0	0.036	0.009	21.384	0.006	0.006	0.000	0.000	0.000	0.000
152	A	151	GLY	0	0.003	0.006	24.582	0.010	0.010	0.000	0.000	0.000	0.000
153	A	152	SER	0	-0.052	-0.024	24.656	0.007	0.007	0.000	0.000	0.000	0.000

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