FMO DATABASE

FMODB ID: YV4L2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1438633.638295
FMO2-HF: Nuclear repulsion	1379002.975183
FMO2-HF: Total energy	-59630.663112
FMO2-MP2: Total energy	-59805.608025

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.
-11.312	-6.491	3.083	-3.318	-4.587	-0.022

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 : -0.005 / q_NPA : -0.004

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	-0.014	0.014	2.258	-13.224	-8.655	3.071	-3.442	-4.198	-0.022
4	A	3	LEU	0	0.006	-0.003	3.529	1.705	1.791	0.013	0.158	-0.258	0.000
5	A	4	PRO	0	-0.002	0.007	6.502	-0.216	-0.216	0.000	0.000	0.000	0.000
6	A	5	THR	0	0.091	0.015	8.291	0.177	0.177	0.000	0.000	0.000	0.000
7	A	6	GLU	-1	-0.830	-0.907	11.073	-0.841	-0.841	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.013	0.009	10.672	0.140	0.140	0.000	0.000	0.000	0.000
9	A	8	ALA	0	0.036	0.019	10.108	0.176	0.176	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.819	0.906	12.166	1.057	1.057	0.000	0.000	0.000	0.000
11	A	10	HIS	0	-0.060	-0.020	15.530	0.057	0.057	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.013	-0.014	12.468	0.128	0.128	0.000	0.000	0.000	0.000
13	A	12	THR	0	-0.041	-0.041	14.918	0.114	0.114	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.793	-0.893	17.302	-0.594	-0.594	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.885	-0.966	19.809	-0.549	-0.549	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.916	0.985	15.164	0.734	0.734	0.000	0.000	0.000	0.000
17	A	16	ILE	0	-0.010	-0.002	20.015	0.057	0.057	0.000	0.000	0.000	0.000
18	A	17	ALA	0	0.067	0.020	22.831	0.001	0.001	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.050	-0.026	26.203	0.012	0.012	0.000	0.000	0.000	0.000
20	A	19	VAL	0	0.063	0.028	22.405	0.020	0.020	0.000	0.000	0.000	0.000
21	A	20	GLN	0	0.052	0.051	24.522	0.029	0.029	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.897	0.940	25.772	0.280	0.280	0.000	0.000	0.000	0.000
23	A	22	SER	0	-0.051	-0.025	27.149	0.013	0.013	0.000	0.000	0.000	0.000
24	A	23	GLY	0	0.048	0.026	27.548	0.013	0.013	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.018	-0.010	21.526	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.859	0.926	22.131	0.562	0.562	0.000	0.000	0.000	0.000
27	A	26	ALA	0	-0.013	-0.013	17.497	0.021	0.021	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.844	-0.897	19.177	-0.447	-0.447	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.017	-0.018	13.209	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.014	0.002	12.553	0.077	0.077	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.895	-0.952	8.247	-1.495	-1.495	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.018	0.011	4.023	0.180	0.346	-0.001	-0.034	-0.131	0.000
33	A	32	GLY	0	-0.007	0.003	6.823	0.324	0.324	0.000	0.000	0.000	0.000
34	A	33	TYR	0	-0.106	-0.063	9.461	0.313	0.313	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.001	0.013	11.933	-0.181	-0.181	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.876	0.922	14.614	0.644	0.644	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.017	0.003	18.039	-0.057	-0.057	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.868	0.909	20.813	0.445	0.445	0.000	0.000	0.000	0.000
39	A	38	MET	0	-0.038	-0.003	24.408	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	39	PRO	0	0.012	0.013	27.504	0.020	0.020	0.000	0.000	0.000	0.000
41	A	40	GLY	0	0.054	0.018	30.379	0.009	0.009	0.000	0.000	0.000	0.000
42	A	41	ALA	0	-0.054	-0.030	33.702	0.011	0.011	0.000	0.000	0.000	0.000
43	A	42	GLY	0	-0.024	-0.004	33.944	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	43	ASN	0	-0.088	-0.049	30.937	0.004	0.004	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.832	-0.916	34.959	-0.193	-0.193	0.000	0.000	0.000	0.000
46	A	45	ASN	0	-0.057	-0.032	38.256	0.006	0.006	0.000	0.000	0.000	0.000
47	A	46	HIS	0	0.032	0.003	40.414	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	47	ILE	0	-0.048	-0.032	42.727	0.006	0.006	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.042	0.028	42.487	0.003	0.003	0.000	0.000	0.000	0.000
50	A	49	SER	0	-0.064	-0.020	38.019	0.000	0.000	0.000	0.000	0.000	0.000
51	A	50	MET	0	0.038	0.037	29.626	0.001	0.001	0.000	0.000	0.000	0.000
52	A	51	TYR	0	0.004	0.004	34.936	0.010	0.010	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.039	0.006	34.340	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.012	0.008	32.701	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.043	0.033	30.596	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.006	-0.008	29.370	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	56	PHE	0	0.005	-0.012	27.521	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	57	THR	0	-0.005	-0.016	25.523	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.023	-0.004	23.708	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.010	-0.014	23.564	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.926	-0.970	22.192	-0.356	-0.356	0.000	0.000	0.000	0.000
62	A	61	LEU	0	0.072	0.052	19.497	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	62	PRO	0	-0.001	-0.004	18.159	-0.074	-0.074	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.038	0.029	16.858	-0.058	-0.058	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.009	0.004	15.953	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.016	-0.004	14.327	-0.111	-0.111	0.000	0.000	0.000	0.000
67	A	66	LEU	0	0.030	0.017	12.044	-0.214	-0.214	0.000	0.000	0.000	0.000
68	A	67	PHE	0	-0.039	0.003	11.233	-0.176	-0.176	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.036	-0.021	9.713	-0.102	-0.102	0.000	0.000	0.000	0.000
70	A	69	THR	0	-0.044	-0.030	8.622	-0.393	-0.393	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.004	-0.022	7.196	-0.984	-0.984	0.000	0.000	0.000	0.000
72	A	71	PHE	0	-0.022	0.003	6.853	0.589	0.589	0.000	0.000	0.000	0.000
73	A	72	ASP	-1	-0.804	-0.900	5.675	-0.817	-0.817	0.000	0.000	0.000	0.000
74	A	73	SER	0	-0.009	-0.032	6.437	0.333	0.333	0.000	0.000	0.000	0.000
75	A	74	ALA	0	-0.016	0.004	8.997	0.059	0.059	0.000	0.000	0.000	0.000
76	A	75	ARG	1	0.909	0.964	9.160	-0.921	-0.921	0.000	0.000	0.000	0.000
77	A	76	PHE	0	-0.040	-0.039	9.279	0.114	0.114	0.000	0.000	0.000	0.000
78	A	77	TYR	0	-0.007	0.008	12.603	-0.138	-0.138	0.000	0.000	0.000	0.000
79	A	78	PRO	0	0.007	0.023	14.446	0.087	0.087	0.000	0.000	0.000	0.000
80	A	79	ILE	0	-0.041	-0.026	16.744	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	80	VAL	0	0.052	0.027	20.529	0.020	0.020	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.839	0.916	22.948	0.088	0.088	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.919	-0.960	25.659	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	83	MET	0	-0.007	0.002	24.562	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	84	THR	0	-0.058	-0.007	28.615	0.011	0.011	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.020	0.004	29.242	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.913	0.957	31.267	0.108	0.108	0.000	0.000	0.000	0.000
88	A	87	PHE	0	0.034	0.007	32.997	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.791	0.880	33.222	0.119	0.119	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.845	0.917	35.502	0.138	0.138	0.000	0.000	0.000	0.000
91	A	90	PRO	0	-0.023	-0.014	36.346	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	91	ALA	0	0.046	0.036	33.323	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	LYS	1	0.893	0.927	35.260	0.139	0.139	0.000	0.000	0.000	0.000
94	A	93	GLY	0	0.044	0.037	34.439	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	94	ASP	-1	-0.832	-0.921	29.012	-0.304	-0.304	0.000	0.000	0.000	0.000
96	A	95	ILE	0	-0.038	-0.016	28.012	0.012	0.012	0.000	0.000	0.000	0.000
97	A	96	ARG	1	0.884	0.932	23.349	0.319	0.319	0.000	0.000	0.000	0.000
98	A	97	VAL	0	0.013	0.010	21.197	0.035	0.035	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.814	-0.883	17.946	-0.459	-0.459	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.010	0.011	17.014	0.063	0.063	0.000	0.000	0.000	0.000
101	A	100	ARG	1	0.888	0.919	13.500	0.248	0.248	0.000	0.000	0.000	0.000
102	A	101	LEU	0	-0.007	0.004	11.650	0.099	0.099	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.819	-0.901	10.753	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.048	-0.005	7.517	0.031	0.031	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.930	-0.960	8.812	0.643	0.643	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.928	0.950	11.618	-0.058	-0.058	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.004	0.009	6.955	0.044	0.044	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.998	1.001	7.627	-0.841	-0.841	0.000	0.000	0.000	0.000
109	A	108	GLN	0	-0.041	-0.003	10.081	0.033	0.033	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.010	-0.002	12.621	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.899	-0.953	6.757	2.861	2.861	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.053	-0.031	11.020	0.064	0.064	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.926	-0.973	13.009	0.207	0.207	0.000	0.000	0.000	0.000
114	A	113	ALA	0	0.000	0.006	13.527	-0.056	-0.056	0.000	0.000	0.000	0.000
115	A	114	GLY	0	-0.053	-0.038	13.476	-0.044	-0.044	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.908	-0.938	14.286	0.522	0.522	0.000	0.000	0.000	0.000
117	A	116	ARG	1	0.793	0.876	17.408	-0.457	-0.457	0.000	0.000	0.000	0.000
118	A	117	GLY	0	-0.006	0.021	17.892	-0.052	-0.052	0.000	0.000	0.000	0.000
119	A	118	LYS	1	0.759	0.848	17.955	-0.145	-0.145	0.000	0.000	0.000	0.000
120	A	119	ALA	0	0.041	0.036	16.113	0.036	0.036	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.775	-0.861	18.148	0.004	0.004	0.000	0.000	0.000	0.000
122	A	121	TYR	0	-0.049	-0.034	15.968	0.052	0.052	0.000	0.000	0.000	0.000
123	A	122	SER	0	0.022	0.007	19.009	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.034	-0.008	16.984	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.944	-0.975	21.076	-0.075	-0.075	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.038	-0.009	19.876	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	126	GLN	0	-0.024	-0.030	23.796	0.017	0.017	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.023	-0.004	24.976	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	128	THR	0	-0.005	-0.017	26.299	0.017	0.017	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.790	-0.902	28.556	-0.196	-0.196	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.888	-0.956	29.993	-0.228	-0.228	0.000	0.000	0.000	0.000
132	A	131	GLN	0	-0.093	-0.033	31.236	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	GLY	0	-0.039	-0.017	29.263	0.010	0.010	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.849	-0.907	30.261	-0.115	-0.115	0.000	0.000	0.000	0.000
135	A	134	VAL	0	0.003	0.000	29.127	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.006	-0.011	30.783	0.014	0.014	0.000	0.000	0.000	0.000
137	A	136	ALA	0	-0.016	-0.018	30.523	0.011	0.011	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.785	-0.856	28.419	-0.134	-0.134	0.000	0.000	0.000	0.000
139	A	138	SER	0	-0.018	-0.009	25.329	0.013	0.013	0.000	0.000	0.000	0.000
140	A	139	ALA	0	0.033	0.024	25.791	0.000	0.000	0.000	0.000	0.000	0.000
141	A	140	ALA	0	-0.007	0.002	23.585	0.006	0.006	0.000	0.000	0.000	0.000
142	A	141	LEU	0	0.026	0.021	22.969	0.003	0.003	0.000	0.000	0.000	0.000
143	A	142	TYR	0	-0.023	-0.028	19.087	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	143	GLN	0	-0.040	-0.033	19.481	0.041	0.041	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.008	0.010	11.720	-0.071	-0.071	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.893	0.918	16.014	0.089	0.089	0.000	0.000	0.000	0.000
147	A	146	SER	0	0.070	0.043	14.865	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	147	HIS	0	-0.082	-0.037	14.367	-0.042	-0.042	0.000	0.000	0.000	0.000
149	A	148	ALA	0	0.003	0.012	17.606	0.045	0.045	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.991	0.993	20.814	-0.104	-0.104	0.000	0.000	0.000	0.000
151	A	150	PRO	0	0.036	0.009	21.434	0.002	0.002	0.000	0.000	0.000	0.000
152	A	151	GLY	0	-0.004	0.004	24.616	0.010	0.010	0.000	0.000	0.000	0.000
153	A	152	SER	0	-0.051	-0.024	24.716	0.006	0.006	0.000	0.000	0.000	0.000

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