FMO DATABASE

FMODB ID: 6YKJZ

Calculation Name: 1U7I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U7I

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I3Y6

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1123797.619593
FMO2-HF: Nuclear repulsion	1071114.134945
FMO2-HF: Total energy	-52683.484648
FMO2-MP2: Total energy	-52835.649409

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.
-3.344	-1.963	-0.025	-0.599	-0.757	0.003

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 : -0.015 / q_NPA : -0.020

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	SER	0	0.032	0.014	3.799	-2.850	-1.469	-0.025	-0.599	-0.757	0.003
4	A	3	ALA	0	0.045	0.025	6.986	0.442	0.442	0.000	0.000	0.000	0.000
5	A	4	ARG	1	0.920	0.971	8.757	-0.417	-0.417	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.041	0.022	9.366	0.059	0.059	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.854	0.921	12.315	0.109	0.109	0.000	0.000	0.000	0.000
8	A	7	PRO	0	0.074	0.053	16.044	0.000	0.000	0.000	0.000	0.000	0.000
9	A	8	PHE	0	-0.023	-0.032	18.607	0.053	0.053	0.000	0.000	0.000	0.000
10	A	9	LEU	0	0.026	0.031	20.732	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	10	MET	0	-0.020	-0.015	24.317	0.031	0.031	0.000	0.000	0.000	0.000
12	A	11	PHE	0	0.047	0.033	25.928	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	12	GLN	0	0.056	0.032	29.705	0.024	0.024	0.000	0.000	0.000	0.000
14	A	13	GLY	0	-0.050	-0.023	32.038	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	14	VAL	0	-0.004	-0.011	33.757	0.006	0.006	0.000	0.000	0.000	0.000
16	A	15	GLN	0	-0.061	-0.052	33.091	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.024	0.018	29.743	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.791	-0.869	31.551	0.024	0.024	0.000	0.000	0.000	0.000
19	A	18	ALA	0	-0.029	-0.015	33.721	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.020	0.010	31.449	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	20	MET	0	-0.011	-0.003	29.184	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.001	-0.008	31.698	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	PHE	0	-0.021	-0.001	34.200	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	23	TYR	0	-0.029	-0.040	29.420	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.003	-0.004	30.590	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.097	-0.046	33.517	0.001	0.001	0.000	0.000	0.000	0.000
27	A	26	LEU	0	-0.050	-0.018	33.414	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	27	PHE	0	-0.005	-0.022	31.027	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.902	-0.937	33.739	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.807	-0.874	29.316	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.002	-0.004	29.792	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.844	-0.905	29.163	0.043	0.043	0.000	0.000	0.000	0.000
33	A	32	ILE	0	0.016	-0.007	28.893	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.027	-0.010	24.080	0.011	0.011	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.052	-0.038	22.999	0.014	0.014	0.000	0.000	0.000	0.000
36	A	35	ILE	0	0.011	0.001	27.600	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	36	GLN	0	0.001	0.016	28.423	0.017	0.017	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.826	0.874	30.555	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	38	TYR	0	-0.039	-0.006	29.980	0.016	0.016	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.051	0.028	34.493	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.022	-0.005	37.571	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.915	-0.955	34.710	0.095	0.095	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.004	0.047	35.848	0.000	0.000	0.000	0.000	0.000	0.000
44	A	43	PRO	0	-0.053	-0.058	31.311	0.011	0.011	0.000	0.000	0.000	0.000
45	A	44	GLY	0	-0.002	0.001	33.433	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	45	PRO	0	-0.013	-0.015	34.435	0.005	0.005	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.857	-0.914	36.608	0.061	0.061	0.000	0.000	0.000	0.000
48	A	47	GLY	0	-0.056	-0.023	37.311	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.089	-0.060	34.219	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.010	-0.021	28.744	0.012	0.012	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.011	0.009	27.122	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	51	LYS	1	0.792	0.876	21.454	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.033	0.019	25.759	0.007	0.007	0.000	0.000	0.000	0.000
54	A	53	LEU	0	-0.076	-0.027	20.881	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	54	PHE	0	0.053	0.026	24.608	0.011	0.011	0.000	0.000	0.000	0.000
56	A	55	ARG	1	0.695	0.804	24.497	0.001	0.001	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.006	0.010	25.504	0.007	0.007	0.000	0.000	0.000	0.000
58	A	57	GLY	0	0.082	0.044	25.890	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.952	-0.965	22.508	-0.124	-0.124	0.000	0.000	0.000	0.000
60	A	59	GLN	0	-0.050	-0.026	18.609	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	60	SER	0	-0.005	-0.015	19.615	0.021	0.021	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.002	-0.006	20.421	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	62	HIS	0	0.004	0.013	16.860	0.048	0.048	0.000	0.000	0.000	0.000
64	A	63	CYS	0	-0.022	-0.005	22.239	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	64	ILE	0	0.031	0.006	24.404	0.024	0.024	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.680	-0.820	27.129	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	66	SER	0	-0.050	-0.036	28.224	0.017	0.017	0.000	0.000	0.000	0.000
68	A	67	HIS	0	0.066	0.013	30.091	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	68	VAL	0	-0.052	-0.013	29.980	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.943	0.981	31.158	0.023	0.023	0.000	0.000	0.000	0.000
71	A	70	HIS	0	0.004	-0.009	27.844	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.000	-0.006	31.688	0.000	0.000	0.000	0.000	0.000	0.000
73	A	72	PHE	0	-0.045	-0.012	26.373	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.845	-0.927	29.850	-0.104	-0.104	0.000	0.000	0.000	0.000
75	A	74	PHE	0	-0.037	-0.020	25.932	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	75	THR	0	-0.007	-0.010	26.749	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	76	PRO	0	0.001	-0.016	27.241	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.026	0.005	23.501	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	78	PHE	0	-0.019	-0.007	17.638	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.029	-0.010	23.046	0.030	0.030	0.000	0.000	0.000	0.000
81	A	80	PHE	0	-0.021	0.003	22.820	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	81	PHE	0	-0.013	-0.009	24.472	0.004	0.004	0.000	0.000	0.000	0.000
83	A	82	VAL	0	0.006	0.001	25.713	0.001	0.001	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.856	-0.931	26.511	-0.247	-0.247	0.000	0.000	0.000	0.000
85	A	84	CYS	0	-0.089	-0.046	29.337	0.016	0.016	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.856	-0.919	32.915	-0.097	-0.097	0.000	0.000	0.000	0.000
87	A	86	SER	0	-0.021	-0.027	35.025	0.004	0.004	0.000	0.000	0.000	0.000
88	A	87	ASN	0	-0.047	-0.038	38.269	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	88	ALA	0	0.035	0.021	40.766	0.000	0.000	0.000	0.000	0.000	0.000
90	A	89	GLN	0	-0.026	-0.012	34.222	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	90	ILE	0	0.026	0.006	35.124	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.874	-0.942	37.556	-0.095	-0.095	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.883	0.942	36.422	0.074	0.074	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.012	-0.005	33.388	0.003	0.003	0.000	0.000	0.000	0.000
95	A	94	ALA	0	0.016	0.000	37.148	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.968	-0.960	38.234	-0.071	-0.071	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.002	-0.005	38.153	0.003	0.003	0.000	0.000	0.000	0.000
98	A	97	LEU	0	-0.038	-0.031	33.093	0.002	0.002	0.000	0.000	0.000	0.000
99	A	98	SER	0	-0.068	-0.050	36.809	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.915	-0.934	39.164	-0.063	-0.063	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.025	-0.017	40.422	0.003	0.003	0.000	0.000	0.000	0.000
102	A	101	GLY	0	-0.016	-0.003	38.031	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.880	0.933	37.359	0.134	0.134	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.072	0.026	37.184	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.091	-0.043	33.059	0.002	0.002	0.000	0.000	0.000	0.000
106	A	105	MET	0	-0.015	0.003	33.752	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	106	PRO	0	0.011	0.009	37.064	0.001	0.001	0.000	0.000	0.000	0.000
108	A	107	LEU	0	0.040	0.038	38.068	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	108	GLY	0	0.002	0.005	38.941	0.008	0.008	0.000	0.000	0.000	0.000
110	A	109	ASP	-1	-0.898	-0.945	38.704	-0.162	-0.162	0.000	0.000	0.000	0.000
111	A	110	TYR	0	-0.070	-0.068	35.776	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	111	GLY	0	0.002	0.006	36.778	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	112	PHE	0	-0.055	-0.025	31.640	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	113	SER	0	-0.049	-0.048	32.941	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	114	GLN	0	-0.005	0.038	35.026	0.005	0.005	0.000	0.000	0.000	0.000
116	A	115	ARG	1	0.874	0.928	36.558	0.136	0.136	0.000	0.000	0.000	0.000
117	A	116	PHE	0	0.008	0.008	30.058	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	117	ALA	0	0.038	0.018	34.225	0.011	0.011	0.000	0.000	0.000	0.000
119	A	118	TRP	0	0.013	-0.002	27.016	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	119	LEU	0	-0.021	-0.010	33.184	0.008	0.008	0.000	0.000	0.000	0.000
121	A	120	ALA	0	-0.039	-0.011	32.597	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	121	ASP	-1	-0.647	-0.809	32.063	-0.100	-0.100	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.955	0.982	34.843	0.054	0.054	0.000	0.000	0.000	0.000
124	A	123	PHE	0	-0.087	-0.045	32.542	0.010	0.010	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.022	0.021	32.748	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.048	-0.015	27.295	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	126	SER	0	-0.016	-0.004	28.086	0.002	0.002	0.000	0.000	0.000	0.000
128	A	127	TRP	0	-0.020	-0.028	28.003	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	128	GLN	0	-0.023	-0.014	25.829	0.006	0.006	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.011	0.001	29.674	0.002	0.002	0.000	0.000	0.000	0.000
131	A	130	ASN	0	0.036	0.012	29.817	0.004	0.004	0.000	0.000	0.000	0.000
132	A	131	LEU	0	0.007	0.025	32.267	0.006	0.006	0.000	0.000	0.000	0.000
133	A	132	ALA	0	0.041	-0.004	31.522	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	133	GLY	0	-0.002	0.017	32.731	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)