FMO DATABASE

FMODB ID: VR921

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	OptH
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	-893187.344832
FMO2-HF: Nuclear repulsion	849798.588402
FMO2-HF: Total energy	-43388.75643
FMO2-MP2: Total energy	-43516.999717

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.
-25.055	-17.904	8.287	-6.72	-8.719	-0.042

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 : 0.012 / q_NPA : 0.018

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	4	ILE	0	-0.059	-0.035	2.704	-0.282	3.145	0.291	-1.641	-2.076	0.005
4	A	5	TYR	0	0.001	-0.013	4.639	-0.248	-0.198	-0.001	-0.007	-0.042	0.000
5	A	6	LYS	1	0.827	0.919	8.356	0.674	0.674	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.004	0.017	11.759	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.037	-0.013	15.004	0.029	0.029	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.036	0.020	18.212	0.001	0.001	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.884	0.934	21.449	0.386	0.386	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.007	-0.005	23.093	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.872	-0.949	21.364	-0.309	-0.309	0.000	0.000	0.000	0.000
12	A	13	TRP	0	0.008	-0.004	16.971	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.856	-0.936	20.912	-0.408	-0.408	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.039	-0.021	24.257	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	16	ALA	0	0.011	0.007	19.994	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.933	0.964	20.946	0.499	0.499	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.067	-0.018	22.908	0.006	0.006	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.038	-0.020	23.852	0.021	0.021	0.000	0.000	0.000	0.000
19	A	20	GLY	0	-0.023	0.005	22.475	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.872	0.927	18.869	0.376	0.376	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.051	0.012	15.635	0.071	0.071	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.924	-0.977	17.680	-0.405	-0.405	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.007	0.010	17.950	0.021	0.021	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.020	-0.006	18.544	0.040	0.040	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.037	0.003	20.528	0.011	0.011	0.000	0.000	0.000	0.000
26	A	27	MET	0	-0.016	-0.014	18.268	0.023	0.023	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.735	-0.831	16.572	-0.335	-0.335	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.003	-0.007	19.040	0.016	0.016	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.077	-0.029	22.133	0.014	0.014	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.844	-0.906	19.377	-0.056	-0.056	0.000	0.000	0.000	0.000
31	A	32	GLY	0	-0.031	0.002	20.723	0.020	0.020	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.060	-0.037	14.576	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.011	0.002	13.076	0.032	0.032	0.000	0.000	0.000	0.000
34	A	35	HIS	1	0.781	0.857	12.749	0.085	0.085	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.020	0.012	8.102	-0.069	-0.069	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.060	-0.023	8.319	0.253	0.253	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.080	0.040	4.396	-0.476	-0.403	-0.001	-0.016	-0.056	0.000
38	A	39	GLY	0	0.058	0.014	4.642	-0.166	-0.146	-0.001	-0.003	-0.016	0.000
39	A	40	GLU	-1	-0.897	-0.947	6.592	0.935	0.935	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.061	-0.038	8.202	-0.228	-0.228	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.013	0.005	9.362	-0.122	-0.122	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.095	0.045	11.109	-0.079	-0.079	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.931	-0.966	13.976	0.314	0.314	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.043	-0.045	12.147	0.013	0.013	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.019	0.015	15.095	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.011	0.012	16.931	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.861	0.943	18.475	-0.121	-0.121	0.000	0.000	0.000	0.000
48	A	49	TRP	0	0.014	-0.031	15.899	0.017	0.017	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.008	0.008	16.406	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.915	0.960	21.168	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.028	-0.022	23.903	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.046	-0.015	22.882	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.050	0.027	23.951	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.032	-0.027	24.558	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.010	-0.001	19.288	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.024	0.019	16.955	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.014	-0.011	11.552	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.010	-0.001	12.368	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.008	0.002	8.822	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.013	-0.005	7.397	0.092	0.092	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.828	-0.906	2.131	-24.355	-23.776	6.595	-3.764	-3.410	-0.045
62	A	63	ALA	0	0.004	-0.031	2.588	1.122	2.130	0.302	-0.424	-0.887	0.000
63	A	64	GLU	-1	-0.971	-0.980	2.163	-2.129	-0.907	0.925	-0.634	-1.514	-0.002
64	A	65	PRO	0	-0.034	-0.019	4.833	1.215	1.300	-0.001	-0.008	-0.076	0.000
65	A	66	MET	0	-0.044	0.007	7.601	0.526	0.526	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.025	0.015	9.603	0.332	0.332	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.945	-0.987	10.984	-0.308	-0.308	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.861	-0.925	13.529	-0.399	-0.399	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.064	-0.003	6.618	0.052	0.052	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.945	0.970	10.253	0.262	0.262	0.000	0.000	0.000	0.000
71	A	72	TRP	0	0.034	0.016	2.965	-0.264	0.423	0.178	-0.223	-0.642	0.000
72	A	73	GLU	-1	-0.853	-0.909	9.307	0.158	0.158	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.049	-0.022	12.117	0.055	0.055	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.014	0.003	13.360	-0.100	-0.100	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.920	0.955	13.509	-0.250	-0.250	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.040	0.012	14.506	0.075	0.075	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.024	0.000	15.638	0.047	0.047	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.009	0.007	10.458	0.107	0.107	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.914	0.949	8.436	-1.079	-1.079	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.003	0.005	7.950	0.263	0.263	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.018	0.016	5.715	0.013	0.013	0.000	0.000	0.000	0.000
82	A	83	HIS	0	-0.036	-0.036	8.010	-0.098	-0.098	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.024	0.011	10.900	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.073	-0.068	12.436	0.048	0.048	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.772	0.868	12.323	1.124	1.124	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.002	-0.009	15.803	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.012	0.021	11.559	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.029	-0.018	14.928	0.124	0.124	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.014	0.005	15.339	-0.118	-0.118	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.026	-0.026	15.511	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.757	-0.863	11.296	-1.471	-1.471	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.030	0.005	10.645	-0.408	-0.408	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.070	-0.037	7.366	0.132	0.132	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.940	0.961	8.810	1.739	1.739	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.887	-0.942	12.946	-0.765	-0.765	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.010	-0.008	15.639	0.032	0.032	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.847	-0.900	17.662	-0.402	-0.402	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.077	-0.042	16.127	0.015	0.015	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.883	-0.919	20.153	-0.180	-0.180	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.094	-0.065	21.890	0.008	0.008	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.838	-0.915	22.723	0.009	0.009	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.019	-0.025	25.302	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.938	-0.964	25.944	0.040	0.040	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.033	-0.020	26.325	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.023	-0.007	20.305	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.030	0.023	18.487	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.014	0.003	18.893	0.015	0.015	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.010	-0.018	12.614	-0.054	-0.054	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.005	0.003	14.157	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.859	-0.932	14.436	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.005	-0.017	13.476	-0.085	-0.085	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.085	-0.044	8.951	-0.161	-0.161	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.030	0.004	9.786	0.086	0.086	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.084	-0.024	8.215	-0.101	-0.101	0.000	0.000	0.000	0.000

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