FMO DATABASE

FMODB ID: GNJQ1

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-897828.6147
FMO2-HF: Nuclear repulsion	854439.252472
FMO2-HF: Total energy	-43389.362227
FMO2-MP2: Total energy	-43517.661334

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.
-51.88	-50.356	25.366	-13.648	-13.24	-0.137

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 : -0.085 / q_NPA : -0.076

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	-0.066	-0.027	3.014	1.133	2.758	0.041	-0.585	-1.080	0.002
4	A	5	TYR	0	0.021	-0.002	5.567	-0.326	-0.326	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.777	0.870	9.361	0.322	0.322	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.005	0.011	12.639	0.029	0.029	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.026	-0.001	16.191	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.002	-0.033	19.407	0.017	0.017	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.743	0.833	21.158	0.146	0.146	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.002	0.000	24.010	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.824	-0.892	21.968	-0.175	-0.175	0.000	0.000	0.000	0.000
12	A	13	TRP	0	0.021	-0.010	16.938	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.798	-0.912	21.489	-0.244	-0.244	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.035	-0.017	24.638	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.002	0.001	20.475	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.789	0.902	20.207	0.273	0.273	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.061	-0.020	22.954	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.030	-0.020	24.334	0.013	0.013	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.009	0.014	22.187	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.763	0.857	18.871	0.301	0.301	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.034	0.012	15.954	0.071	0.071	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.826	-0.913	17.795	-0.403	-0.403	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.017	0.009	18.369	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.007	-0.022	19.205	0.032	0.032	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.004	-0.019	21.159	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	MET	0	-0.016	0.001	18.518	0.017	0.017	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.748	-0.822	16.708	-0.224	-0.224	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.001	-0.002	19.365	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.063	-0.016	22.408	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.860	-0.907	19.751	-0.052	-0.052	0.000	0.000	0.000	0.000
31	A	32	GLY	0	-0.025	-0.006	21.027	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.052	-0.036	14.853	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.020	0.001	13.440	0.057	0.057	0.000	0.000	0.000	0.000
34	A	35	HIS	1	0.766	0.856	12.914	0.045	0.045	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.043	0.027	8.696	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.066	-0.039	9.024	0.189	0.189	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.097	0.046	5.466	-0.225	-0.225	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.057	0.018	6.496	-0.226	-0.226	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.896	-0.960	8.447	1.524	1.524	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.062	-0.024	8.731	-0.232	-0.232	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.037	0.020	10.521	-0.158	-0.158	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.063	0.024	12.299	-0.079	-0.079	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.821	-0.885	15.253	0.339	0.339	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.003	-0.016	13.089	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.028	0.014	16.077	-0.055	-0.055	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.019	0.016	18.156	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.845	0.943	19.358	-0.170	-0.170	0.000	0.000	0.000	0.000
48	A	49	TRP	0	0.036	-0.008	16.625	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.003	0.004	17.431	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.881	0.937	22.068	-0.127	-0.127	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.032	-0.020	24.993	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.047	-0.021	23.931	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.065	0.035	25.074	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.044	-0.028	25.836	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.005	0.008	20.591	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.026	-0.012	18.262	0.011	0.011	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.005	0.009	12.653	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.026	-0.001	13.386	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.000	-0.002	8.820	0.081	0.081	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.015	0.009	7.668	0.090	0.090	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.790	-0.885	1.907	-24.348	-26.076	11.459	-5.115	-4.616	-0.061
62	A	63	ALA	0	0.026	-0.002	2.533	1.262	2.122	0.690	-0.446	-1.104	0.001
63	A	64	GLU	-1	-0.908	-0.939	1.747	-31.770	-31.817	12.895	-7.256	-5.592	-0.080
64	A	65	PRO	0	-0.063	-0.034	4.522	1.444	1.530	-0.001	-0.018	-0.066	0.000
65	A	66	MET	0	-0.060	-0.009	7.082	0.707	0.707	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.047	0.036	9.144	0.401	0.401	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.961	-0.991	10.692	-0.640	-0.640	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.850	-0.921	12.978	-0.709	-0.709	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.050	-0.010	5.721	0.151	0.151	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.846	0.945	8.825	0.279	0.279	0.000	0.000	0.000	0.000
71	A	72	TRP	0	0.067	0.018	2.766	-0.239	0.489	0.282	-0.228	-0.782	0.001
72	A	73	GLU	-1	-0.807	-0.860	9.127	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.022	-0.011	12.671	0.065	0.065	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.004	0.001	14.302	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.777	0.863	14.231	-0.340	-0.340	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.040	0.009	15.425	0.064	0.064	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.024	-0.002	16.602	0.031	0.031	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.008	0.002	11.285	0.042	0.042	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.887	0.927	9.161	-0.573	-0.573	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.015	0.012	9.013	0.239	0.239	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.001	0.027	5.773	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	83	HIS	0	-0.034	-0.039	7.899	0.016	0.016	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.045	0.033	10.614	-0.066	-0.066	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.061	-0.075	12.243	0.092	0.092	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.764	0.841	12.273	1.201	1.201	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.005	-0.010	15.739	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.015	0.033	11.620	-0.072	-0.072	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.004	-0.011	14.965	0.136	0.136	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.002	-0.008	15.235	-0.092	-0.092	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.028	-0.019	15.453	0.027	0.027	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.768	-0.856	11.072	-1.435	-1.435	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.048	-0.015	10.293	-0.299	-0.299	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.065	-0.039	7.119	0.181	0.181	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.896	0.946	9.176	-0.124	-0.124	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.725	-0.842	13.032	-0.356	-0.356	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.007	0.003	15.892	0.038	0.038	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.841	-0.899	18.111	-0.112	-0.112	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.072	-0.032	17.524	0.032	0.032	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.878	-0.917	21.587	0.057	0.057	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.080	-0.052	22.890	0.016	0.016	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.841	-0.907	23.369	0.221	0.221	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.017	-0.012	26.400	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.953	-0.973	27.424	0.151	0.151	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.022	-0.016	27.440	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.001	-0.008	21.413	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.019	0.019	19.728	0.006	0.006	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.026	-0.013	19.857	0.032	0.032	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.009	-0.023	14.070	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.014	0.004	14.933	0.043	0.043	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.872	-0.933	14.625	0.457	0.457	0.000	0.000	0.000	0.000
111	A	112	HIS	0	0.018	-0.002	14.087	0.056	0.056	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.061	-0.023	9.953	0.008	0.008	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.015	0.007	10.111	0.307	0.307	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.103	-0.042	9.571	0.151	0.151	0.000	0.000	0.000	0.000

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