FMO DATABASE

FMODB ID: 76M7K

Calculation Name: 1O3U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O3U

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZ82

Base Structure: X-ray

Registration Date: 2023-09-22

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	125
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1103446.246311
FMO2-HF: Nuclear repulsion	1051935.372974
FMO2-HF: Total energy	-51510.873337
FMO2-MP2: Total energy	-51659.383465

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2: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.
-33.116	-19.743	5.974	-6.806	-12.539	0.009

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.007

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	0	HIS	0	-0.012	0.014	3.768	0.662	2.758	-0.009	-0.962	-1.125	0.003
4	A	1	MET	0	0.025	0.020	2.447	0.624	1.919	0.635	-0.649	-1.281	0.000
5	A	2	ASP	-1	-0.914	-0.957	2.890	-19.379	-16.402	0.421	-1.774	-1.624	-0.016
6	A	3	ALA	0	0.043	0.010	5.495	1.673	1.673	0.000	0.000	0.000	0.000
7	A	4	ALA	0	-0.015	0.002	7.413	0.779	0.779	0.000	0.000	0.000	0.000
8	A	5	LYS	1	0.812	0.887	7.876	3.307	3.307	0.000	0.000	0.000	0.000
9	A	6	ASP	-1	-0.873	-0.933	9.769	-2.483	-2.483	0.000	0.000	0.000	0.000
10	A	7	ASP	-1	-0.810	-0.902	11.876	-1.253	-1.253	0.000	0.000	0.000	0.000
11	A	8	LEU	0	-0.048	-0.021	12.638	0.284	0.284	0.000	0.000	0.000	0.000
12	A	9	GLU	-1	-0.873	-0.933	13.951	-0.936	-0.936	0.000	0.000	0.000	0.000
13	A	10	HIS	0	-0.025	-0.010	15.820	0.110	0.110	0.000	0.000	0.000	0.000
14	A	11	ALA	0	-0.005	-0.011	17.097	0.143	0.143	0.000	0.000	0.000	0.000
15	A	12	LYS	1	0.780	0.885	15.662	1.126	1.126	0.000	0.000	0.000	0.000
16	A	13	HIS	0	0.009	0.004	19.941	0.112	0.112	0.000	0.000	0.000	0.000
17	A	14	ASP	-1	-0.829	-0.926	21.688	-0.602	-0.602	0.000	0.000	0.000	0.000
18	A	15	LEU	0	-0.039	-0.024	22.499	0.075	0.075	0.000	0.000	0.000	0.000
19	A	16	GLU	-1	-0.923	-0.950	24.150	-0.518	-0.518	0.000	0.000	0.000	0.000
20	A	17	HIS	1	0.783	0.885	25.085	0.602	0.602	0.000	0.000	0.000	0.000
21	A	18	GLY	0	-0.004	0.007	27.830	0.028	0.028	0.000	0.000	0.000	0.000
22	A	19	PHE	0	-0.034	-0.005	25.899	0.036	0.036	0.000	0.000	0.000	0.000
23	A	20	TYR	0	0.017	-0.013	25.915	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	21	ASN	0	0.011	0.011	25.590	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	22	TRP	0	0.054	0.026	23.539	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	23	ALA	0	0.051	0.041	21.463	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	24	CYS	0	-0.020	0.017	20.601	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	25	PHE	0	0.006	-0.008	19.843	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	26	SER	0	0.008	-0.010	17.565	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	27	SER	0	-0.007	-0.022	16.143	-0.125	-0.125	0.000	0.000	0.000	0.000
31	A	28	GLN	0	-0.059	-0.032	16.107	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	29	GLN	0	-0.032	0.001	14.811	-0.145	-0.145	0.000	0.000	0.000	0.000
33	A	30	ALA	0	0.023	0.014	11.871	-0.162	-0.162	0.000	0.000	0.000	0.000
34	A	31	ALA	0	0.014	-0.005	10.848	-0.155	-0.155	0.000	0.000	0.000	0.000
35	A	32	GLU	-1	-0.870	-0.937	11.715	-0.558	-0.558	0.000	0.000	0.000	0.000
36	A	33	LYS	1	0.750	0.865	8.016	1.631	1.631	0.000	0.000	0.000	0.000
37	A	34	ALA	0	0.031	0.010	6.909	-0.321	-0.321	0.000	0.000	0.000	0.000
38	A	35	VAL	0	0.042	0.014	7.071	0.364	0.364	0.000	0.000	0.000	0.000
39	A	36	LYS	1	0.901	0.954	7.793	0.317	0.317	0.000	0.000	0.000	0.000
40	A	37	ALA	0	0.009	-0.007	2.825	-0.267	0.219	0.116	-0.140	-0.462	0.000
41	A	38	VAL	0	0.011	0.009	3.219	0.199	1.570	0.050	-0.686	-0.735	-0.006
42	A	39	PHE	0	0.005	0.000	5.318	1.069	1.112	-0.001	-0.002	-0.039	0.000
43	A	40	GLN	0	-0.046	-0.017	3.743	-2.007	-1.319	0.015	-0.221	-0.482	-0.001
44	A	41	ARG	1	0.851	0.918	2.419	-14.381	-11.919	2.494	-1.449	-3.508	0.020
45	A	42	MET	0	-0.041	-0.022	4.214	-0.792	-0.670	0.003	-0.052	-0.073	0.000
46	A	43	GLY	0	-0.038	-0.003	7.218	-0.649	-0.649	0.000	0.000	0.000	0.000
47	A	44	ALA	0	-0.041	-0.015	8.948	-0.511	-0.511	0.000	0.000	0.000	0.000
48	A	45	GLN	0	-0.071	-0.046	10.231	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	46	ALA	0	-0.019	-0.002	11.461	0.086	0.086	0.000	0.000	0.000	0.000
50	A	47	TRP	0	-0.061	-0.046	13.489	-0.160	-0.160	0.000	0.000	0.000	0.000
51	A	48	GLY	0	0.029	0.010	17.159	0.023	0.023	0.000	0.000	0.000	0.000
52	A	49	TYR	0	-0.104	-0.055	17.048	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	50	SER	0	0.026	0.023	16.896	-0.073	-0.073	0.000	0.000	0.000	0.000
54	A	51	VAL	0	-0.001	-0.014	14.289	0.037	0.037	0.000	0.000	0.000	0.000
55	A	52	PRO	0	0.023	-0.008	16.069	0.091	0.091	0.000	0.000	0.000	0.000
56	A	53	ASP	-1	-0.787	-0.858	17.434	0.091	0.091	0.000	0.000	0.000	0.000
57	A	54	PHE	0	0.019	0.014	12.352	0.088	0.088	0.000	0.000	0.000	0.000
58	A	55	LEU	0	0.019	0.003	13.107	0.187	0.187	0.000	0.000	0.000	0.000
59	A	56	GLY	0	0.011	0.026	15.197	0.094	0.094	0.000	0.000	0.000	0.000
60	A	57	GLU	-1	-0.830	-0.919	14.806	0.549	0.549	0.000	0.000	0.000	0.000
61	A	58	LEU	0	-0.028	0.003	10.168	0.139	0.139	0.000	0.000	0.000	0.000
62	A	59	SER	0	0.011	-0.016	13.790	0.113	0.113	0.000	0.000	0.000	0.000
63	A	60	SER	0	-0.108	-0.048	16.370	0.009	0.009	0.000	0.000	0.000	0.000
64	A	61	ARG	1	0.841	0.911	13.175	-1.574	-1.574	0.000	0.000	0.000	0.000
65	A	62	PHE	0	-0.041	-0.029	10.541	0.208	0.208	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.847	-0.919	15.174	0.454	0.454	0.000	0.000	0.000	0.000
67	A	64	ILE	0	-0.047	-0.033	13.559	0.103	0.103	0.000	0.000	0.000	0.000
68	A	65	PRO	0	0.002	0.005	16.937	-0.069	-0.069	0.000	0.000	0.000	0.000
69	A	66	GLU	-1	-0.879	-0.935	19.903	0.153	0.153	0.000	0.000	0.000	0.000
70	A	67	GLU	-1	-0.824	-0.901	20.972	0.077	0.077	0.000	0.000	0.000	0.000
71	A	68	LEU	0	-0.026	-0.025	15.532	-0.067	-0.067	0.000	0.000	0.000	0.000
72	A	69	MET	0	0.030	0.026	18.678	-0.062	-0.062	0.000	0.000	0.000	0.000
73	A	70	ASP	-1	-0.870	-0.928	20.405	0.015	0.015	0.000	0.000	0.000	0.000
74	A	71	HIS	0	-0.074	-0.039	19.418	-0.058	-0.058	0.000	0.000	0.000	0.000
75	A	72	ALA	0	0.039	0.015	17.692	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	73	LEU	0	0.017	-0.002	19.301	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	74	GLU	-1	-0.863	-0.898	22.847	-0.137	-0.137	0.000	0.000	0.000	0.000
78	A	75	LEU	0	-0.039	-0.029	17.077	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	76	ASP	-1	-0.905	-0.943	20.596	-0.183	-0.183	0.000	0.000	0.000	0.000
80	A	77	LYS	1	0.825	0.919	21.664	0.083	0.083	0.000	0.000	0.000	0.000
81	A	78	ALA	0	-0.010	-0.010	24.312	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	80	ILE	0	-0.041	-0.033	25.329	0.003	0.003	0.000	0.000	0.000	0.000
83	A	81	PRO	0	-0.022	0.002	26.395	0.012	0.012	0.000	0.000	0.000	0.000
84	A	82	THR	0	0.000	-0.007	29.532	0.016	0.016	0.000	0.000	0.000	0.000
85	A	83	ARG	1	0.860	0.917	28.200	0.250	0.250	0.000	0.000	0.000	0.000
86	A	84	TYR	0	-0.059	-0.040	31.623	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	85	PRO	0	0.023	0.026	33.319	0.014	0.014	0.000	0.000	0.000	0.000
88	A	86	ASP	-1	-0.833	-0.913	36.084	-0.122	-0.122	0.000	0.000	0.000	0.000
89	A	87	ALA	0	0.007	0.005	39.389	0.000	0.000	0.000	0.000	0.000	0.000
90	A	88	LEU	0	-0.035	-0.001	36.777	0.005	0.005	0.000	0.000	0.000	0.000
91	A	89	PRO	0	0.021	-0.006	40.803	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	90	SER	0	0.017	-0.003	40.742	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	91	GLY	0	0.056	0.038	40.011	0.006	0.006	0.000	0.000	0.000	0.000
94	A	92	SER	0	0.000	-0.008	38.818	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	93	PRO	0	0.012	0.006	38.113	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	94	ARG	1	0.932	0.971	36.038	0.156	0.156	0.000	0.000	0.000	0.000
97	A	95	ASN	0	0.003	0.006	34.607	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	96	ARG	1	0.955	0.973	33.313	0.144	0.144	0.000	0.000	0.000	0.000
99	A	97	TYR	0	-0.028	-0.023	31.068	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	98	SER	0	0.006	-0.019	30.591	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	99	ARG	1	0.774	0.897	26.913	0.349	0.349	0.000	0.000	0.000	0.000
102	A	100	ILE	0	0.024	0.008	27.885	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	101	GLU	-1	-0.795	-0.863	27.039	-0.223	-0.223	0.000	0.000	0.000	0.000
104	A	102	ALA	0	0.031	0.016	24.606	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	103	GLU	-1	-0.832	-0.906	23.143	-0.358	-0.358	0.000	0.000	0.000	0.000
106	A	104	ARG	1	0.795	0.887	22.733	0.147	0.147	0.000	0.000	0.000	0.000
107	A	105	LEU	0	0.027	0.007	21.446	0.003	0.003	0.000	0.000	0.000	0.000
108	A	106	VAL	0	0.069	0.035	18.276	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	107	ASN	0	-0.051	-0.043	17.724	-0.056	-0.056	0.000	0.000	0.000	0.000
110	A	108	TYR	0	-0.017	-0.004	18.141	0.030	0.030	0.000	0.000	0.000	0.000
111	A	109	ALA	0	0.046	0.030	14.891	0.045	0.045	0.000	0.000	0.000	0.000
112	A	110	GLU	-1	-0.820	-0.897	13.606	-0.917	-0.917	0.000	0.000	0.000	0.000
113	A	111	LYS	1	0.771	0.865	13.606	0.013	0.013	0.000	0.000	0.000	0.000
114	A	112	ILE	0	0.016	0.006	12.285	0.115	0.115	0.000	0.000	0.000	0.000
115	A	113	ILE	0	0.021	0.011	8.756	0.146	0.146	0.000	0.000	0.000	0.000
116	A	114	ARG	1	0.888	0.930	9.426	0.744	0.744	0.000	0.000	0.000	0.000
117	A	115	PHE	0	0.038	0.028	11.153	0.266	0.266	0.000	0.000	0.000	0.000
118	A	116	CYS	0	-0.030	-0.017	7.513	0.389	0.389	0.000	0.000	0.000	0.000
119	A	117	GLU	-1	-0.825	-0.906	6.150	-0.928	-0.928	0.000	0.000	0.000	0.000
120	A	118	ASP	-1	-0.860	-0.916	7.802	1.369	1.369	0.000	0.000	0.000	0.000
121	A	119	LEU	0	-0.069	-0.020	8.521	0.313	0.313	0.000	0.000	0.000	0.000
122	A	120	LEU	0	-0.003	0.004	2.680	-1.680	-0.056	2.252	-0.869	-3.006	0.009
123	A	121	SER	0	-0.059	-0.028	5.628	0.832	0.927	-0.001	0.000	-0.093	0.000
124	A	122	ARG	1	0.837	0.903	7.707	-2.016	-2.016	0.000	0.000	0.000	0.000
125	A	123	ILE	0	-0.071	-0.016	5.784	0.280	0.394	-0.001	-0.002	-0.111	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)