FMO DATABASE

FMODB ID: 14MJZ

Calculation Name: 2O0P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O0P

Chain ID: A

ChEMBL ID:

UniProt ID: Q9AAR9

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	114
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-894342.35621
FMO2-HF: Nuclear repulsion	850953.167585
FMO2-HF: Total energy	-43389.188624
FMO2-MP2: Total energy	-43517.463383

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:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-28.264	-21.781	9.805	-7.466	-8.822	-0.056

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.002

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	4	ILE	0	-0.060	-0.037	2.912	0.064	3.406	0.158	-1.630	-1.871	0.004
4	A	5	TYR	0	0.007	-0.013	4.860	-0.397	-0.356	-0.001	-0.004	-0.036	0.000
5	A	6	LYS	1	0.815	0.892	8.525	0.720	0.720	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.006	0.012	11.966	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.042	-0.016	15.158	0.034	0.034	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.014	-0.020	18.412	0.001	0.001	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.814	0.889	21.173	0.451	0.451	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.012	-0.008	23.309	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.831	-0.894	21.501	-0.348	-0.348	0.000	0.000	0.000	0.000
12	A	13	TRP	0	0.006	-0.023	17.281	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.805	-0.921	21.196	-0.466	-0.466	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.024	-0.009	24.553	0.001	0.001	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.007	0.006	20.331	0.003	0.003	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.830	0.921	20.823	0.551	0.551	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.065	-0.016	23.217	0.008	0.008	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.047	-0.024	24.255	0.031	0.031	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.028	0.001	22.274	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.788	0.867	19.214	0.373	0.373	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.043	0.011	15.977	0.075	0.075	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.833	-0.910	18.038	-0.437	-0.437	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.007	0.008	18.242	0.023	0.023	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.012	-0.029	18.727	0.043	0.043	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.015	-0.007	20.776	0.013	0.013	0.000	0.000	0.000	0.000
26	A	27	MET	0	-0.008	-0.010	18.229	0.026	0.026	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.735	-0.802	16.721	-0.355	-0.355	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.003	-0.002	19.277	0.019	0.019	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.074	-0.029	22.401	0.016	0.016	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.845	-0.903	19.653	-0.056	-0.056	0.000	0.000	0.000	0.000
31	A	32	GLY	0	-0.030	0.003	20.980	0.023	0.023	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.067	-0.043	14.901	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.023	-0.001	13.485	0.031	0.031	0.000	0.000	0.000	0.000
34	A	35	HIS	1	0.763	0.854	13.006	0.093	0.093	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.048	0.032	8.411	-0.080	-0.080	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.060	-0.031	8.362	0.267	0.267	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.094	0.048	4.426	-0.477	-0.410	-0.001	-0.016	-0.050	0.000
38	A	39	GLY	0	0.052	0.008	4.786	-0.181	-0.164	-0.001	-0.002	-0.013	0.000
39	A	40	GLU	-1	-0.911	-0.957	6.675	0.948	0.948	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.060	-0.034	8.250	-0.240	-0.240	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.013	0.002	9.255	-0.115	-0.115	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.083	0.037	11.026	-0.076	-0.076	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.829	-0.901	14.031	0.301	0.301	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.006	-0.018	12.221	0.017	0.017	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.026	0.017	15.053	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.008	0.012	16.910	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.844	0.941	18.456	-0.089	-0.089	0.000	0.000	0.000	0.000
48	A	49	TRP	0	0.039	-0.019	15.908	0.021	0.021	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.003	0.013	16.511	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.888	0.943	21.213	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.030	-0.028	23.902	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.053	-0.015	23.081	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.055	0.028	24.021	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.036	-0.032	24.638	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.012	0.004	19.432	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.013	0.007	17.395	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.026	-0.006	11.643	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.028	0.005	12.671	-0.062	-0.062	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.004	-0.005	8.870	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.014	-0.001	7.665	0.113	0.113	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.801	-0.895	1.998	-30.734	-30.613	8.688	-4.738	-4.070	-0.060
62	A	63	ALA	0	0.022	-0.016	2.535	1.837	2.802	0.354	-0.428	-0.891	0.000
63	A	64	GLU	-1	-0.980	-0.982	2.403	0.261	1.365	0.388	-0.391	-1.101	0.000
64	A	65	PRO	0	-0.051	-0.024	4.857	1.276	1.354	-0.001	-0.005	-0.073	0.000
65	A	66	MET	0	-0.050	-0.003	7.482	0.520	0.520	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.027	0.023	9.589	0.329	0.329	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.945	-0.987	10.989	-0.264	-0.264	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.877	-0.933	13.537	-0.489	-0.489	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.056	-0.005	6.636	0.047	0.047	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.898	0.965	10.242	0.272	0.272	0.000	0.000	0.000	0.000
71	A	72	TRP	0	0.031	0.015	2.969	-0.412	0.336	0.221	-0.252	-0.717	0.000
72	A	73	GLU	-1	-0.840	-0.901	9.339	0.166	0.166	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.040	-0.017	12.170	0.044	0.044	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.004	-0.006	13.406	-0.109	-0.109	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.802	0.882	13.198	-0.239	-0.239	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.042	0.012	14.560	0.074	0.074	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.028	-0.002	15.628	0.048	0.048	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.010	0.006	10.490	0.111	0.111	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.897	0.936	8.443	-1.060	-1.060	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.011	0.012	8.004	0.260	0.260	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.010	0.017	5.626	0.031	0.031	0.000	0.000	0.000	0.000
82	A	83	HIS	0	-0.010	-0.028	8.174	-0.130	-0.130	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.036	0.020	11.011	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.047	-0.062	12.754	0.044	0.044	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.797	0.870	12.540	1.162	1.162	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.000	-0.008	16.166	-0.044	-0.044	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.011	0.018	11.860	-0.055	-0.055	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.004	-0.007	15.070	0.125	0.125	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.007	0.001	15.226	-0.130	-0.130	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.022	-0.022	15.534	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.780	-0.864	11.165	-1.517	-1.517	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.039	-0.001	10.566	-0.441	-0.441	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.071	-0.039	7.381	0.118	0.118	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.948	0.968	8.237	2.051	2.051	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.793	-0.885	12.986	-0.803	-0.803	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.003	-0.002	15.671	0.033	0.033	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.843	-0.894	17.794	-0.452	-0.452	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.067	-0.034	16.123	0.013	0.013	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.875	-0.918	20.210	-0.208	-0.208	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.101	-0.062	21.874	0.007	0.007	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.856	-0.913	22.530	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.006	-0.015	25.397	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.946	-0.970	26.020	0.018	0.018	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.025	-0.014	26.285	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.012	-0.007	20.376	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.035	0.026	18.452	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.017	0.000	18.988	0.011	0.011	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.014	-0.027	12.728	-0.056	-0.056	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.002	-0.001	14.435	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.862	-0.934	14.592	-0.121	-0.121	0.000	0.000	0.000	0.000
111	A	112	HIS	0	0.004	-0.010	13.526	-0.100	-0.100	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.063	-0.032	9.116	-0.173	-0.173	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.022	0.003	9.795	0.061	0.061	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.124	-0.040	9.013	-0.183	-0.183	0.000	0.000	0.000	0.000

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