FMO DATABASE

FMODB ID: 8932Y

Calculation Name: 3O48-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O48

Chain ID: A

ChEMBL ID:

UniProt ID: P40515

Base Structure: X-ray

Registration Date: 2023-09-24

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	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1194733.996054
FMO2-HF: Nuclear repulsion	1141400.565
FMO2-HF: Total energy	-53333.431054
FMO2-MP2: Total energy	-53489.503735

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:5:ASP)

Summations of interaction energy for fragment #1(A:5:ASP)

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.
-9.232	-4.83	1.473	-2.009	-3.865	0.004

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.954 / q_NPA : -0.976

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	7	TRP	0	0.014	-0.003	2.571	-9.221	-5.019	1.474	-1.985	-3.690	0.004
4	A	8	PRO	0	0.024	0.023	5.683	-2.404	-2.404	0.000	0.000	0.000	0.000
5	A	9	THR	0	-0.047	-0.049	9.411	-0.245	-0.245	0.000	0.000	0.000	0.000
6	A	10	LEU	0	0.048	0.009	12.228	-0.225	-0.225	0.000	0.000	0.000	0.000
7	A	11	LYS	1	0.892	0.924	15.014	-16.017	-16.017	0.000	0.000	0.000	0.000
8	A	12	ASP	-1	-0.773	-0.852	12.169	20.250	20.250	0.000	0.000	0.000	0.000
9	A	13	ALA	0	-0.003	-0.007	14.417	-0.279	-0.279	0.000	0.000	0.000	0.000
10	A	14	TYR	0	-0.038	-0.018	15.749	-0.511	-0.511	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.887	-0.915	17.610	15.022	15.022	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.032	0.029	18.671	0.740	0.740	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.017	-0.003	17.467	0.061	0.061	0.000	0.000	0.000	0.000
14	A	18	TYR	0	-0.006	-0.013	21.234	-0.554	-0.554	0.000	0.000	0.000	0.000
15	A	19	PRO	0	0.078	0.029	24.116	0.345	0.345	0.000	0.000	0.000	0.000
16	A	20	GLN	0	0.048	0.011	26.089	0.358	0.358	0.000	0.000	0.000	0.000
17	A	21	GLN	0	0.010	0.007	21.384	0.091	0.091	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.030	0.024	20.872	0.493	0.493	0.000	0.000	0.000	0.000
19	A	23	GLU	-1	-0.769	-0.853	22.644	11.261	11.261	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.021	-0.013	22.464	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.021	-0.009	17.632	0.263	0.263	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.844	0.900	21.100	-10.994	-10.994	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.030	-0.034	23.470	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	28	GLN	0	-0.032	-0.008	20.172	-0.564	-0.564	0.000	0.000	0.000	0.000
25	A	29	VAL	0	-0.001	0.009	19.567	0.054	0.054	0.000	0.000	0.000	0.000
26	A	30	VAL	0	-0.015	-0.012	22.121	-0.211	-0.211	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.080	-0.041	24.154	-0.276	-0.276	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.738	-0.810	19.376	16.440	16.440	0.000	0.000	0.000	0.000
29	A	33	GLY	0	0.035	0.017	23.720	0.139	0.139	0.000	0.000	0.000	0.000
30	A	34	GLY	0	-0.010	-0.014	23.745	-0.203	-0.203	0.000	0.000	0.000	0.000
31	A	35	PRO	0	-0.033	-0.022	22.108	0.674	0.674	0.000	0.000	0.000	0.000
32	A	36	THR	0	-0.001	0.003	21.873	0.203	0.203	0.000	0.000	0.000	0.000
33	A	37	ALA	0	-0.036	0.011	20.220	0.166	0.166	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.025	-0.044	15.738	1.099	1.099	0.000	0.000	0.000	0.000
35	A	39	ILE	0	0.027	0.001	11.697	0.166	0.166	0.000	0.000	0.000	0.000
36	A	40	GLN	0	-0.018	-0.006	9.546	1.934	1.934	0.000	0.000	0.000	0.000
37	A	41	SER	0	-0.007	-0.034	12.971	0.445	0.445	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.798	0.880	16.456	-17.044	-17.044	0.000	0.000	0.000	0.000
39	A	43	PHE	0	-0.008	-0.008	8.326	-0.850	-0.850	0.000	0.000	0.000	0.000
40	A	44	ASN	0	0.015	-0.005	12.589	1.235	1.235	0.000	0.000	0.000	0.000
41	A	45	TYR	0	0.021	0.015	14.519	-0.719	-0.719	0.000	0.000	0.000	0.000
42	A	46	ALA	0	0.022	0.011	15.416	-0.607	-0.607	0.000	0.000	0.000	0.000
43	A	47	TRP	0	0.048	0.008	11.880	-0.549	-0.549	0.000	0.000	0.000	0.000
44	A	48	GLY	0	0.009	-0.006	14.782	-0.475	-0.475	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.057	-0.024	17.694	-0.637	-0.637	0.000	0.000	0.000	0.000
46	A	50	ILE	0	-0.011	0.003	15.281	-0.480	-0.480	0.000	0.000	0.000	0.000
47	A	51	LYS	1	0.803	0.922	14.849	-18.048	-18.048	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.083	-0.036	18.464	-0.616	-0.616	0.000	0.000	0.000	0.000
49	A	53	THR	0	0.034	0.000	22.173	0.096	0.096	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.878	-0.914	24.809	10.213	10.213	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.097	0.032	25.072	0.371	0.371	0.000	0.000	0.000	0.000
52	A	56	ASN	0	-0.081	-0.051	25.509	0.196	0.196	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.838	-0.907	23.282	12.154	12.154	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.851	-0.929	21.117	13.817	13.817	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.859	0.914	21.100	-11.092	-11.092	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.035	-0.012	22.796	0.275	0.275	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.049	0.012	19.284	0.361	0.361	0.000	0.000	0.000	0.000
58	A	62	VAL	0	0.041	0.023	17.942	0.989	0.989	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.931	0.983	19.083	-11.406	-11.406	0.000	0.000	0.000	0.000
60	A	64	ILE	0	0.015	0.007	18.075	0.202	0.202	0.000	0.000	0.000	0.000
61	A	65	LEU	0	0.017	0.005	12.335	0.563	0.563	0.000	0.000	0.000	0.000
62	A	66	THR	0	-0.055	-0.043	15.594	0.961	0.961	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.951	-0.980	17.919	14.181	14.181	0.000	0.000	0.000	0.000
64	A	68	ILE	0	-0.004	0.005	13.837	0.279	0.279	0.000	0.000	0.000	0.000
65	A	69	TYR	0	0.005	-0.007	12.163	1.126	1.126	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.857	0.926	14.184	-14.085	-14.085	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.815	-0.875	16.308	16.156	16.156	0.000	0.000	0.000	0.000
68	A	72	ALA	0	-0.020	0.001	10.659	0.410	0.410	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.923	-0.964	11.102	22.171	22.171	0.000	0.000	0.000	0.000
70	A	74	SER	0	-0.007	-0.013	8.245	0.403	0.403	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.946	0.973	6.067	-26.670	-26.670	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.895	0.960	7.279	-21.731	-21.731	0.000	0.000	0.000	0.000
73	A	77	ARG	1	0.934	0.957	5.929	-34.982	-34.982	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.820	-0.890	4.423	42.889	43.089	-0.001	-0.024	-0.175	0.000
75	A	79	CYS	0	-0.023	-0.024	6.250	-5.022	-5.022	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.005	0.014	9.764	-2.462	-2.462	0.000	0.000	0.000	0.000
77	A	81	TYR	0	-0.046	-0.016	7.495	-2.557	-2.557	0.000	0.000	0.000	0.000
78	A	82	TYR	0	-0.017	-0.036	6.309	-3.907	-3.907	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.003	-0.004	11.052	-1.883	-1.883	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.064	-0.029	12.786	-1.882	-1.882	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.020	-0.007	11.207	-1.448	-1.448	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.036	0.014	14.853	-1.080	-1.080	0.000	0.000	0.000	0.000
83	A	87	CYS	0	-0.052	-0.033	17.101	-0.740	-0.740	0.000	0.000	0.000	0.000
84	A	88	TYR	0	-0.042	-0.027	17.824	-1.000	-1.000	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.749	0.868	18.126	-15.001	-15.001	0.000	0.000	0.000	0.000
86	A	90	LEU	0	-0.025	0.002	20.792	-0.706	-0.706	0.000	0.000	0.000	0.000
87	A	91	GLY	0	-0.016	-0.002	22.884	-0.577	-0.577	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.832	-0.898	22.128	12.659	12.659	0.000	0.000	0.000	0.000
89	A	93	TYR	0	0.065	0.013	21.543	0.504	0.504	0.000	0.000	0.000	0.000
90	A	94	SER	0	0.046	0.025	21.714	0.574	0.574	0.000	0.000	0.000	0.000
91	A	95	MET	0	0.000	0.005	20.046	0.046	0.046	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.031	0.013	17.604	0.773	0.773	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.854	0.922	16.996	-13.198	-13.198	0.000	0.000	0.000	0.000
94	A	98	ARG	1	0.941	0.967	18.079	-12.240	-12.240	0.000	0.000	0.000	0.000
95	A	99	TYR	0	0.008	0.002	14.338	0.473	0.473	0.000	0.000	0.000	0.000
96	A	100	VAL	0	0.046	0.021	12.636	1.358	1.358	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.827	-0.915	13.609	16.176	16.176	0.000	0.000	0.000	0.000
98	A	102	THR	0	-0.065	-0.038	13.857	0.107	0.107	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.044	-0.023	7.125	0.694	0.694	0.000	0.000	0.000	0.000
100	A	104	PHE	0	0.013	-0.005	10.461	1.297	1.297	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.853	-0.918	12.545	17.175	17.175	0.000	0.000	0.000	0.000
102	A	106	HIS	0	-0.066	-0.027	9.838	1.009	1.009	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.857	-0.926	5.661	42.179	42.179	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.866	0.942	9.116	-18.627	-18.627	0.000	0.000	0.000	0.000
105	A	109	ASN	0	-0.020	-0.014	10.625	-1.396	-1.396	0.000	0.000	0.000	0.000
106	A	110	ASN	0	-0.019	-0.004	4.890	-2.528	-2.528	0.000	0.000	0.000	0.000
107	A	111	LYS	1	1.003	0.986	8.559	-19.944	-19.944	0.000	0.000	0.000	0.000
108	A	112	GLN	0	0.003	0.001	6.460	0.953	0.953	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.050	0.028	7.592	-1.435	-1.435	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.018	0.017	10.288	-1.603	-1.603	0.000	0.000	0.000	0.000
111	A	115	ALA	0	-0.038	-0.024	12.936	-1.342	-1.342	0.000	0.000	0.000	0.000
112	A	116	LEU	0	0.003	0.004	11.646	-1.244	-1.244	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.859	0.918	14.155	-16.519	-16.519	0.000	0.000	0.000	0.000
114	A	118	SER	0	0.033	0.019	15.975	-1.019	-1.019	0.000	0.000	0.000	0.000
115	A	119	MET	0	-0.037	-0.012	17.633	-0.930	-0.930	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.010	-0.015	16.936	-0.740	-0.740	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.817	-0.910	19.719	13.665	13.665	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.875	-0.912	21.985	11.110	11.110	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.890	0.948	23.049	-12.456	-12.456	0.000	0.000	0.000	0.000
120	A	124	ILE	0	-0.016	-0.005	23.067	-0.371	-0.371	0.000	0.000	0.000	0.000
121	A	125	GLN	0	-0.001	0.000	25.716	-0.228	-0.228	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.824	0.888	27.260	-11.106	-11.106	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.898	-0.919	29.054	9.842	9.842	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.885	-0.947	29.983	9.133	9.133	0.000	0.000	0.000	0.000
125	A	129	ASN	0	-0.027	-0.015	31.726	-0.221	-0.221	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.030	-0.013	33.721	-0.323	-0.323	0.000	0.000	0.000	0.000
127	A	131	TYR	0	-0.122	-0.075	32.224	-0.421	-0.421	0.000	0.000	0.000	0.000
128	A	132	PHE	0	-0.043	-0.011	34.693	-0.225	-0.225	0.000	0.000	0.000	0.000
129	A	133	GLN	0	-0.069	-0.016	37.167	-0.104	-0.104	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)