FMO DATABASE

FMODB ID: VQ971

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	OptAll
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	-1438281.477371
FMO2-HF: Nuclear repulsion	1378650.634022
FMO2-HF: Total energy	-59630.843349
FMO2-MP2: Total energy	-59805.745695

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.
-14.235	-12.22	6.851	-4.208	-4.658	-0.035

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 : -0.014 / q_NPA : -0.011

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	-0.018	0.017	1.959	-15.674	-13.998	6.851	-4.163	-4.364	-0.035
4	A	3	LEU	0	0.009	0.000	4.072	1.514	1.723	0.001	-0.015	-0.195	0.000
5	A	4	PRO	0	0.015	0.013	6.529	-0.373	-0.373	0.000	0.000	0.000	0.000
6	A	5	THR	0	0.074	0.014	8.366	0.210	0.210	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.785	-0.874	11.017	-0.872	-0.872	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.022	0.009	10.482	0.162	0.162	0.000	0.000	0.000	0.000
9	A	8	ALA	0	0.037	0.017	9.989	0.152	0.152	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.743	0.832	12.006	1.121	1.121	0.000	0.000	0.000	0.000
11	A	10	HIS	0	-0.035	-0.013	15.458	0.046	0.046	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.034	-0.032	12.605	0.139	0.139	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.028	-0.033	14.876	0.092	0.092	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.788	-0.880	17.235	-0.658	-0.658	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.858	-0.939	19.750	-0.617	-0.617	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.907	0.978	15.023	0.930	0.930	0.000	0.000	0.000	0.000
17	A	16	ILE	0	0.008	0.006	20.228	0.059	0.059	0.000	0.000	0.000	0.000
18	A	17	ALA	0	0.056	0.012	23.027	0.008	0.008	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.062	-0.033	26.495	0.023	0.023	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.059	0.035	22.245	0.026	0.026	0.000	0.000	0.000	0.000
21	A	20	GLN	0	0.046	0.045	24.626	0.036	0.036	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.908	0.950	25.799	0.329	0.329	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.037	-0.018	27.065	0.016	0.016	0.000	0.000	0.000	0.000
24	A	23	GLY	0	0.048	0.019	27.547	0.012	0.012	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.028	-0.015	21.652	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.856	0.930	21.301	0.638	0.638	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.006	-0.003	17.622	0.022	0.022	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.833	-0.892	19.214	-0.459	-0.459	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.021	-0.015	13.616	0.008	0.008	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.019	-0.001	12.570	0.079	0.079	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.887	-0.950	8.837	-1.584	-1.584	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.013	0.007	4.405	0.216	0.346	-0.001	-0.030	-0.099	0.000
33	A	32	GLY	0	0.007	0.018	7.111	0.388	0.388	0.000	0.000	0.000	0.000
34	A	33	TYR	0	-0.118	-0.082	9.984	0.312	0.312	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.002	0.011	12.404	-0.196	-0.196	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.862	0.916	15.143	0.704	0.704	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.006	0.001	18.307	-0.061	-0.061	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.812	0.865	21.395	0.473	0.473	0.000	0.000	0.000	0.000
39	A	38	MET	0	-0.024	0.017	25.084	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	39	PRO	0	0.008	0.018	27.759	0.019	0.019	0.000	0.000	0.000	0.000
41	A	40	GLY	0	0.049	0.007	30.450	0.010	0.010	0.000	0.000	0.000	0.000
42	A	41	ALA	0	-0.053	-0.025	33.948	0.012	0.012	0.000	0.000	0.000	0.000
43	A	42	GLY	0	-0.017	-0.010	33.810	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	43	ASN	0	-0.072	-0.050	30.663	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.829	-0.910	34.649	-0.221	-0.221	0.000	0.000	0.000	0.000
46	A	45	ASN	0	-0.049	-0.032	38.161	0.007	0.007	0.000	0.000	0.000	0.000
47	A	46	HIS	0	0.019	-0.005	40.655	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.038	-0.015	43.107	0.008	0.008	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.028	0.026	42.818	0.002	0.002	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.046	-0.015	38.700	0.002	0.002	0.000	0.000	0.000	0.000
51	A	50	MET	0	0.042	0.027	30.441	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	51	TYR	0	-0.008	-0.003	34.787	0.011	0.011	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.025	0.007	34.393	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.023	0.012	32.917	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.042	0.039	30.622	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.005	-0.005	29.528	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	56	PHE	0	0.015	-0.005	27.728	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	57	THR	0	-0.036	-0.039	25.955	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.027	-0.011	24.377	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.012	-0.010	24.260	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.938	-0.967	22.066	-0.461	-0.461	0.000	0.000	0.000	0.000
62	A	61	LEU	0	0.085	0.058	19.711	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.003	-0.004	18.588	-0.094	-0.094	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.054	0.030	17.175	-0.080	-0.080	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.001	0.009	16.193	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.021	-0.001	14.553	-0.135	-0.135	0.000	0.000	0.000	0.000
67	A	66	LEU	0	0.028	0.012	12.445	-0.234	-0.234	0.000	0.000	0.000	0.000
68	A	67	PHE	0	-0.035	-0.001	11.471	-0.219	-0.219	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.036	-0.019	9.796	-0.235	-0.235	0.000	0.000	0.000	0.000
70	A	69	THR	0	-0.030	-0.023	8.572	-0.441	-0.441	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.009	-0.016	7.473	-0.977	-0.977	0.000	0.000	0.000	0.000
72	A	71	PHE	0	-0.023	-0.003	7.051	0.574	0.574	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.806	-0.903	5.742	-1.378	-1.378	0.000	0.000	0.000	0.000
74	A	73	SER	0	-0.014	-0.020	6.657	0.491	0.491	0.000	0.000	0.000	0.000
75	A	74	ALA	0	-0.007	0.003	9.101	0.124	0.124	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.916	0.975	8.895	-0.634	-0.634	0.000	0.000	0.000	0.000
77	A	76	PHE	0	-0.044	-0.039	9.160	0.165	0.165	0.000	0.000	0.000	0.000
78	A	77	TYR	0	-0.006	0.008	12.534	-0.138	-0.138	0.000	0.000	0.000	0.000
79	A	78	PRO	0	0.021	0.022	14.490	0.095	0.095	0.000	0.000	0.000	0.000
80	A	79	ILE	0	-0.054	-0.031	16.833	0.004	0.004	0.000	0.000	0.000	0.000
81	A	80	VAL	0	0.060	0.035	20.629	0.022	0.022	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.818	0.907	22.999	0.176	0.176	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.909	-0.957	25.662	-0.099	-0.099	0.000	0.000	0.000	0.000
84	A	83	MET	0	-0.005	-0.009	25.463	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	84	THR	0	-0.048	-0.005	29.083	0.017	0.017	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.010	-0.001	29.733	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.924	0.964	30.983	0.155	0.155	0.000	0.000	0.000	0.000
88	A	87	PHE	0	0.036	0.006	33.688	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.791	0.886	33.947	0.151	0.151	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.839	0.915	35.756	0.168	0.168	0.000	0.000	0.000	0.000
91	A	90	PRO	0	-0.029	-0.021	37.040	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	91	ALA	0	0.051	0.042	34.026	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.885	0.922	35.685	0.166	0.166	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.065	0.042	34.614	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.814	-0.898	29.459	-0.342	-0.342	0.000	0.000	0.000	0.000
96	A	95	ILE	0	-0.053	-0.018	28.810	0.008	0.008	0.000	0.000	0.000	0.000
97	A	96	ARG	1	0.881	0.922	23.796	0.354	0.354	0.000	0.000	0.000	0.000
98	A	97	VAL	0	0.004	0.004	21.928	0.036	0.036	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.793	-0.861	18.438	-0.532	-0.532	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.018	0.014	17.597	0.068	0.068	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.863	0.908	14.220	0.334	0.334	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.013	0.000	12.258	0.099	0.099	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.794	-0.881	11.435	-0.127	-0.127	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.031	-0.009	7.798	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.899	-0.927	9.024	0.740	0.740	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.919	0.937	11.797	0.017	0.017	0.000	0.000	0.000	0.000
107	A	106	ILE	0	0.019	0.018	7.155	0.025	0.025	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.935	0.958	8.455	-0.737	-0.737	0.000	0.000	0.000	0.000
109	A	108	GLN	0	-0.026	0.000	10.387	0.027	0.027	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.014	0.002	12.982	0.004	0.004	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.904	-0.960	6.863	2.469	2.469	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.068	-0.041	11.112	0.133	0.133	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.944	-0.978	13.170	0.131	0.131	0.000	0.000	0.000	0.000
114	A	113	ALA	0	-0.011	-0.007	13.776	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	114	GLY	0	-0.040	-0.031	13.734	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.899	-0.933	14.477	0.486	0.486	0.000	0.000	0.000	0.000
117	A	116	ARG	1	0.817	0.889	17.746	-0.394	-0.394	0.000	0.000	0.000	0.000
118	A	117	GLY	0	0.008	0.021	17.892	-0.045	-0.045	0.000	0.000	0.000	0.000
119	A	118	LYS	1	0.771	0.865	17.951	-0.085	-0.085	0.000	0.000	0.000	0.000
120	A	119	ALA	0	0.032	0.017	16.400	0.050	0.050	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.772	-0.860	18.150	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	121	TYR	0	-0.057	-0.046	16.214	0.048	0.048	0.000	0.000	0.000	0.000
123	A	122	SER	0	0.018	0.007	19.499	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.016	-0.002	17.521	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.944	-0.973	21.570	-0.121	-0.121	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.027	0.000	20.516	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	126	GLN	0	-0.026	-0.036	24.472	0.019	0.019	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.032	-0.006	25.877	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	128	THR	0	-0.024	-0.024	26.761	0.021	0.021	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.797	-0.904	29.233	-0.226	-0.226	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.875	-0.941	30.492	-0.258	-0.258	0.000	0.000	0.000	0.000
132	A	131	GLN	0	-0.088	-0.035	31.855	0.003	0.003	0.000	0.000	0.000	0.000
133	A	132	GLY	0	-0.027	-0.007	29.654	0.008	0.008	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.847	-0.904	30.595	-0.142	-0.142	0.000	0.000	0.000	0.000
135	A	134	VAL	0	0.010	-0.005	29.896	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.005	-0.003	31.271	0.015	0.015	0.000	0.000	0.000	0.000
137	A	136	ALA	0	-0.019	-0.019	31.265	0.013	0.013	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.768	-0.849	29.050	-0.170	-0.170	0.000	0.000	0.000	0.000
139	A	138	SER	0	-0.024	-0.018	25.739	0.011	0.011	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.024	0.016	26.427	0.001	0.001	0.000	0.000	0.000	0.000
141	A	140	ALA	0	0.002	0.009	23.974	0.010	0.010	0.000	0.000	0.000	0.000
142	A	141	LEU	0	0.016	0.012	23.270	0.002	0.002	0.000	0.000	0.000	0.000
143	A	142	TYR	0	-0.035	-0.032	19.410	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	143	GLN	0	-0.035	-0.029	19.509	0.037	0.037	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.015	0.028	11.711	-0.065	-0.065	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.895	0.922	15.750	0.214	0.214	0.000	0.000	0.000	0.000
147	A	146	SER	0	0.040	0.027	14.790	-0.047	-0.047	0.000	0.000	0.000	0.000
148	A	147	HIS	0	-0.086	-0.049	14.047	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	148	ALA	0	0.005	0.015	17.234	0.048	0.048	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.986	0.994	20.507	-0.063	-0.063	0.000	0.000	0.000	0.000
151	A	150	PRO	0	0.037	0.014	21.386	0.008	0.008	0.000	0.000	0.000	0.000
152	A	151	GLY	0	0.002	0.005	24.589	0.015	0.015	0.000	0.000	0.000	0.000
153	A	152	SER	0	-0.063	-0.031	24.412	0.009	0.009	0.000	0.000	0.000	0.000

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