FMO DATABASE

FMODB ID: NN51Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1198292.830368
FMO2-HF: Nuclear repulsion	1144959.242576
FMO2-HF: Total energy	-53333.587792
FMO2-MP2: Total energy	-53489.667297

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.
-29.123	-25.943	9.914	-5.834	-7.261	0.059

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 : -0.908 / q_NPA : -0.958

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	-0.039	-0.022	1.922	-27.098	-24.404	9.913	-5.692	-6.915	0.058
4	A	8	PRO	0	0.020	0.020	5.979	-3.574	-3.574	0.000	0.000	0.000	0.000
5	A	9	THR	0	-0.011	-0.018	9.790	-0.152	-0.152	0.000	0.000	0.000	0.000
6	A	10	LEU	0	0.029	0.002	12.213	-0.255	-0.255	0.000	0.000	0.000	0.000
7	A	11	LYS	1	0.846	0.904	14.874	-17.758	-17.758	0.000	0.000	0.000	0.000
8	A	12	ASP	-1	-0.785	-0.869	13.122	20.357	20.357	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.003	0.004	14.993	-0.195	-0.195	0.000	0.000	0.000	0.000
10	A	14	TYR	0	-0.001	-0.006	16.471	-0.526	-0.526	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.873	-0.909	18.268	15.536	15.536	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.031	0.029	19.671	0.820	0.820	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.018	0.002	17.916	0.054	0.054	0.000	0.000	0.000	0.000
14	A	18	TYR	0	-0.003	-0.007	21.716	-0.594	-0.594	0.000	0.000	0.000	0.000
15	A	19	PRO	0	0.069	0.023	24.475	0.371	0.371	0.000	0.000	0.000	0.000
16	A	20	GLN	0	0.054	0.019	26.299	0.384	0.384	0.000	0.000	0.000	0.000
17	A	21	GLN	0	0.011	0.010	21.463	0.143	0.143	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.025	0.021	21.091	0.564	0.564	0.000	0.000	0.000	0.000
19	A	23	GLU	-1	-0.780	-0.859	22.762	11.543	11.543	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.017	-0.013	22.162	0.027	0.027	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.023	-0.011	17.276	0.268	0.268	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.863	0.913	20.783	-11.340	-11.340	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.030	-0.032	23.106	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	28	GLN	0	-0.048	-0.016	19.698	-0.610	-0.610	0.000	0.000	0.000	0.000
25	A	29	VAL	0	0.014	0.010	19.053	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	30	VAL	0	-0.030	-0.020	21.649	-0.259	-0.259	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.077	-0.042	23.763	-0.263	-0.263	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.737	-0.802	19.153	16.978	16.978	0.000	0.000	0.000	0.000
29	A	33	GLY	0	0.049	0.020	23.459	0.143	0.143	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.001	-0.006	23.632	-0.231	-0.231	0.000	0.000	0.000	0.000
31	A	35	PRO	0	-0.046	-0.033	22.070	0.708	0.708	0.000	0.000	0.000	0.000
32	A	36	THR	0	-0.010	-0.008	21.855	0.235	0.235	0.000	0.000	0.000	0.000
33	A	37	ALA	0	-0.024	0.019	19.904	0.332	0.332	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.021	-0.039	15.679	1.186	1.186	0.000	0.000	0.000	0.000
35	A	39	ILE	0	0.022	0.001	11.588	0.339	0.339	0.000	0.000	0.000	0.000
36	A	40	GLN	0	-0.002	0.009	8.841	2.203	2.203	0.000	0.000	0.000	0.000
37	A	41	SER	0	-0.010	-0.033	12.661	0.609	0.609	0.000	0.000	0.000	0.000
38	A	42	ARG	1	0.773	0.853	15.998	-17.390	-17.390	0.000	0.000	0.000	0.000
39	A	43	PHE	0	-0.007	-0.004	7.931	-1.032	-1.032	0.000	0.000	0.000	0.000
40	A	44	ASN	0	0.021	0.002	11.965	1.655	1.655	0.000	0.000	0.000	0.000
41	A	45	TYR	0	0.021	0.010	13.944	-0.823	-0.823	0.000	0.000	0.000	0.000
42	A	46	ALA	0	0.014	0.010	14.857	-0.699	-0.699	0.000	0.000	0.000	0.000
43	A	47	TRP	0	0.037	0.006	12.467	-0.421	-0.421	0.000	0.000	0.000	0.000
44	A	48	GLY	0	0.014	-0.009	14.577	-0.642	-0.642	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.067	-0.023	17.715	-0.725	-0.725	0.000	0.000	0.000	0.000
46	A	50	ILE	0	-0.017	-0.004	15.020	-0.595	-0.595	0.000	0.000	0.000	0.000
47	A	51	LYS	1	0.782	0.893	15.676	-18.676	-18.676	0.000	0.000	0.000	0.000
48	A	52	SER	0	-0.067	-0.046	18.651	-0.655	-0.655	0.000	0.000	0.000	0.000
49	A	53	THR	0	0.037	0.003	22.382	0.236	0.236	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.858	-0.896	25.200	10.426	10.426	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.070	0.016	25.171	0.447	0.447	0.000	0.000	0.000	0.000
52	A	56	ASN	0	-0.086	-0.060	25.493	0.203	0.203	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.829	-0.881	23.082	12.757	12.757	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.857	-0.944	20.863	14.352	14.352	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.842	0.910	20.722	-11.592	-11.592	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.031	-0.010	22.475	0.225	0.225	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.035	0.000	18.982	0.389	0.389	0.000	0.000	0.000	0.000
58	A	62	VAL	0	0.036	0.016	17.619	1.033	1.033	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.893	0.978	18.422	-12.150	-12.150	0.000	0.000	0.000	0.000
60	A	64	ILE	0	0.017	0.004	17.516	0.336	0.336	0.000	0.000	0.000	0.000
61	A	65	LEU	0	0.023	0.012	11.540	0.651	0.651	0.000	0.000	0.000	0.000
62	A	66	THR	0	-0.036	-0.040	15.077	0.943	0.943	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.932	-0.982	17.384	14.302	14.302	0.000	0.000	0.000	0.000
64	A	68	ILE	0	0.011	0.014	13.436	0.262	0.262	0.000	0.000	0.000	0.000
65	A	69	TYR	0	0.000	-0.004	12.002	1.173	1.173	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.843	0.925	14.067	-14.761	-14.761	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.787	-0.855	15.948	16.495	16.495	0.000	0.000	0.000	0.000
68	A	72	ALA	0	-0.038	-0.017	10.523	0.472	0.472	0.000	0.000	0.000	0.000
69	A	73	GLU	-1	-0.904	-0.957	10.820	23.597	23.597	0.000	0.000	0.000	0.000
70	A	74	SER	0	-0.007	-0.010	8.411	0.609	0.609	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.946	0.966	6.077	-28.783	-28.783	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.892	0.955	7.216	-21.262	-21.262	0.000	0.000	0.000	0.000
73	A	77	ARG	1	0.911	0.953	5.811	-36.498	-36.498	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.789	-0.870	3.786	49.054	49.515	0.002	-0.143	-0.321	0.001
75	A	79	CYS	0	-0.047	-0.032	5.693	-6.432	-6.407	-0.001	0.001	-0.025	0.000
76	A	80	LEU	0	0.014	0.018	9.362	-2.681	-2.681	0.000	0.000	0.000	0.000
77	A	81	TYR	0	-0.045	-0.011	7.398	-2.994	-2.994	0.000	0.000	0.000	0.000
78	A	82	TYR	0	-0.015	-0.047	6.769	-4.938	-4.938	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.011	-0.005	11.111	-2.188	-2.188	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.067	-0.039	12.570	-2.091	-2.091	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.019	-0.012	11.103	-1.624	-1.624	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.031	0.011	14.694	-1.158	-1.158	0.000	0.000	0.000	0.000
83	A	87	CYS	0	-0.051	-0.040	17.189	-0.845	-0.845	0.000	0.000	0.000	0.000
84	A	88	TYR	0	-0.045	-0.026	17.405	-1.029	-1.029	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.742	0.885	18.491	-15.851	-15.851	0.000	0.000	0.000	0.000
86	A	90	LEU	0	-0.020	-0.004	21.030	-0.751	-0.751	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.013	0.018	22.847	-0.589	-0.589	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.784	-0.867	21.881	13.207	13.207	0.000	0.000	0.000	0.000
89	A	93	TYR	0	0.060	0.009	20.933	0.439	0.439	0.000	0.000	0.000	0.000
90	A	94	SER	0	0.050	0.027	21.260	0.592	0.592	0.000	0.000	0.000	0.000
91	A	95	MET	0	-0.005	0.008	19.993	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.025	0.009	17.246	0.842	0.842	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.825	0.902	16.568	-13.593	-13.593	0.000	0.000	0.000	0.000
94	A	98	ARG	1	0.929	0.955	17.615	-12.465	-12.465	0.000	0.000	0.000	0.000
95	A	99	TYR	0	-0.002	0.006	13.989	0.402	0.402	0.000	0.000	0.000	0.000
96	A	100	VAL	0	0.053	0.025	12.363	1.386	1.386	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.805	-0.904	13.330	16.643	16.643	0.000	0.000	0.000	0.000
98	A	102	THR	0	-0.066	-0.047	14.172	0.034	0.034	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.039	-0.011	7.173	0.771	0.771	0.000	0.000	0.000	0.000
100	A	104	PHE	0	0.029	0.003	10.661	1.053	1.053	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.838	-0.896	12.496	16.870	16.870	0.000	0.000	0.000	0.000
102	A	106	HIS	0	-0.053	-0.024	9.407	0.707	0.707	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.835	-0.917	5.517	41.999	41.999	0.000	0.000	0.000	0.000
104	A	108	ARG	1	0.805	0.895	9.175	-18.489	-18.489	0.000	0.000	0.000	0.000
105	A	109	ASN	0	-0.008	-0.006	10.779	-1.193	-1.193	0.000	0.000	0.000	0.000
106	A	110	ASN	0	-0.005	0.000	4.956	-2.938	-2.938	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.982	0.975	8.961	-19.240	-19.240	0.000	0.000	0.000	0.000
108	A	112	GLN	0	-0.001	0.006	6.011	1.446	1.446	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.048	0.026	7.315	-1.460	-1.460	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.017	0.013	10.016	-1.688	-1.688	0.000	0.000	0.000	0.000
111	A	115	ALA	0	-0.030	-0.016	12.897	-1.332	-1.332	0.000	0.000	0.000	0.000
112	A	116	LEU	0	0.008	0.005	11.317	-1.238	-1.238	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.842	0.908	13.785	-16.806	-16.806	0.000	0.000	0.000	0.000
114	A	118	SER	0	0.030	0.014	15.612	-1.066	-1.066	0.000	0.000	0.000	0.000
115	A	119	MET	0	-0.037	-0.015	17.136	-0.970	-0.970	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.010	-0.009	16.641	-0.717	-0.717	0.000	0.000	0.000	0.000
117	A	121	GLU	-1	-0.789	-0.886	19.371	13.968	13.968	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.823	-0.883	21.644	11.199	11.199	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.875	0.941	22.172	-13.026	-13.026	0.000	0.000	0.000	0.000
120	A	124	ILE	0	-0.004	-0.003	22.873	-0.377	-0.377	0.000	0.000	0.000	0.000
121	A	125	GLN	0	-0.014	-0.006	25.381	-0.248	-0.248	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.769	0.855	26.306	-11.554	-11.554	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.911	-0.919	28.434	10.203	10.203	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.884	-0.955	29.531	9.318	9.318	0.000	0.000	0.000	0.000
125	A	129	ASN	0	-0.018	-0.010	31.287	-0.255	-0.255	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.017	-0.004	33.248	-0.342	-0.342	0.000	0.000	0.000	0.000
127	A	131	TYR	0	-0.112	-0.070	31.723	-0.442	-0.442	0.000	0.000	0.000	0.000
128	A	132	PHE	0	-0.051	-0.012	34.257	-0.249	-0.249	0.000	0.000	0.000	0.000
129	A	133	GLN	0	-0.077	-0.026	36.413	-0.088	-0.088	0.000	0.000	0.000	0.000

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