FMO DATABASE

FMODB ID: LL289

Calculation Name: 2O0P-A-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	116
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-899664.245355
FMO2-HF: Nuclear repulsion	856104.543773
FMO2-HF: Total energy	-43559.701582
FMO2-MP2: Total energy	-43688.484077

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:1:ACE )

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

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.
-2.092	-1.109	12.029	-8.051	-4.96	-0.064

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.027

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	3	LEU	0	0.006	0.022	3.845	0.700	1.452	-0.006	-0.348	-0.398	0.000
4	A	4	ILE	0	-0.058	-0.033	6.697	0.058	0.058	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.005	-0.015	9.937	0.066	0.066	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.835	0.922	13.304	0.186	0.186	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.007	0.017	16.636	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.038	-0.014	19.844	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.038	0.020	22.754	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.885	0.934	23.782	0.049	0.049	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.007	-0.005	26.491	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.873	-0.949	25.334	-0.090	-0.090	0.000	0.000	0.000	0.000
13	A	13	TRP	0	0.005	-0.006	18.513	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.854	-0.935	23.899	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.037	-0.020	26.665	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.011	0.007	22.511	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.930	0.964	22.257	0.043	0.043	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.067	-0.018	24.443	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.036	-0.019	25.974	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.027	0.004	23.352	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.875	0.928	20.781	0.059	0.059	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.049	0.011	19.427	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.924	-0.977	20.923	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.007	0.010	22.471	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.021	-0.008	23.406	0.013	0.013	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.039	0.004	25.511	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.017	-0.014	24.510	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.734	-0.830	22.130	-0.164	-0.164	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.005	-0.007	24.438	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.074	-0.029	27.103	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.846	-0.907	25.078	-0.120	-0.120	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.030	0.002	25.676	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.058	-0.037	20.112	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.012	0.002	18.103	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	HIS	1	0.781	0.857	18.107	0.141	0.141	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.018	0.012	13.158	0.016	0.016	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.060	-0.023	14.580	0.029	0.029	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.081	0.041	10.615	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.064	0.016	10.345	0.104	0.104	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.902	-0.948	12.019	-0.214	-0.214	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.059	-0.038	14.396	0.022	0.022	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.011	0.004	14.911	0.040	0.040	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.092	0.043	16.835	0.025	0.025	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.929	-0.966	19.715	-0.143	-0.143	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.043	-0.045	18.511	0.021	0.021	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.020	0.015	20.976	0.015	0.015	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.011	0.012	22.651	0.015	0.015	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.863	0.944	24.675	0.142	0.142	0.000	0.000	0.000	0.000
49	A	49	TRP	0	0.013	-0.031	22.432	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.006	0.008	22.274	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.914	0.959	26.857	0.088	0.088	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.029	-0.023	29.524	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.046	-0.015	28.324	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.051	0.027	28.629	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.034	-0.028	28.092	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.009	0.000	23.702	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.031	0.020	19.988	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.025	-0.014	14.863	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.004	-0.003	15.481	0.014	0.014	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.020	0.006	10.649	-0.049	-0.049	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.016	-0.003	9.669	0.072	0.072	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.805	-0.888	2.378	-3.719	-3.361	2.332	-1.510	-1.179	-0.015
63	A	63	ALA	0	0.006	-0.028	5.662	0.220	0.220	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.922	-0.951	2.363	0.093	-0.034	9.703	-6.193	-3.383	-0.049
65	A	65	PRO	0	-0.034	-0.019	5.802	0.178	0.178	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.044	0.007	8.658	0.072	0.072	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.026	0.015	10.963	0.048	0.048	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.945	-0.988	13.083	-0.146	-0.146	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.862	-0.925	15.919	-0.145	-0.145	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.060	-0.001	10.911	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.944	0.969	13.875	0.149	0.149	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.036	0.017	8.676	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.851	-0.908	14.941	-0.158	-0.158	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.049	-0.022	18.445	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.012	0.003	19.976	0.023	0.023	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.919	0.954	19.831	0.213	0.213	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.037	0.011	21.117	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.021	0.001	22.073	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.008	0.007	16.935	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.915	0.950	14.706	0.290	0.290	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.004	0.002	14.618	-0.052	-0.052	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.014	0.018	11.848	0.023	0.023	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.027	-0.033	13.981	0.026	0.026	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.019	0.009	14.135	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.075	-0.068	16.736	0.034	0.034	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.773	0.867	13.919	0.189	0.189	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.004	-0.010	19.171	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.011	0.021	13.988	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.025	-0.017	16.407	0.023	0.023	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.013	0.005	16.529	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.025	-0.025	16.006	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.759	-0.864	12.368	-0.147	-0.147	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.031	0.004	11.646	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.070	-0.038	8.224	0.043	0.043	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.941	0.961	9.893	0.094	0.094	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.890	-0.943	14.326	-0.091	-0.091	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.006	-0.008	17.226	0.017	0.017	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.848	-0.900	19.713	-0.062	-0.062	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.079	-0.042	19.830	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.881	-0.919	23.650	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.094	-0.065	25.730	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.840	-0.916	27.275	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.018	-0.025	29.509	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.938	-0.963	30.963	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.035	-0.021	31.254	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.021	-0.006	25.269	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.029	0.023	23.371	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.012	0.004	23.048	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.007	-0.018	17.351	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.003	0.003	17.494	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.858	-0.931	17.139	-0.056	-0.056	0.000	0.000	0.000	0.000
112	A	112	HIS	0	0.001	-0.014	15.909	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.069	-0.037	13.025	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.014	0.005	12.143	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.071	-0.027	12.520	0.035	0.035	0.000	0.000	0.000	0.000
116	A	116	NME	0	-0.057	-0.012	8.372	0.070	0.070	0.000	0.000	0.000	0.000

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