FMO DATABASE

FMODB ID: 6YYQZ

Calculation Name: 2OTA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OTA

Chain ID: A

ChEMBL ID:

UniProt ID: Q481E4

Base Structure: X-ray

Registration Date: 2023-09-21

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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-337765.476964
FMO2-HF: Nuclear repulsion	311450.750426
FMO2-HF: Total energy	-26314.726538
FMO2-MP2: Total energy	-26391.579245

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:7:TYR)

Summations of interaction energy for fragment #1(A:7:TYR)

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.
-5.923	-2.235	1.218	-1.422	-3.485	-0.001

Interaction energy analysis for fragmet #1(A:7:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.026

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	9	ASN	0	0.046	0.005	3.795	-1.670	-0.021	-0.008	-0.684	-0.957	0.003
4	A	10	GLU	-1	-0.896	-0.928	6.103	-0.203	-0.203	0.000	0.000	0.000	0.000
5	A	11	ARG	1	0.953	0.977	2.776	-3.315	-1.912	0.196	-0.354	-1.246	0.000
6	A	12	VAL	0	-0.020	-0.022	2.539	-0.425	0.151	1.031	-0.376	-1.231	-0.004
7	A	13	GLU	-1	-0.852	-0.931	4.972	-0.903	-0.843	-0.001	-0.008	-0.051	0.000
8	A	14	LYS	1	0.834	0.910	8.230	0.263	0.263	0.000	0.000	0.000	0.000
9	A	15	ILE	0	-0.029	-0.026	5.451	0.242	0.242	0.000	0.000	0.000	0.000
10	A	16	ILE	0	0.009	0.007	8.415	0.056	0.056	0.000	0.000	0.000	0.000
11	A	17	GLN	0	-0.018	-0.013	10.895	0.009	0.009	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.806	-0.884	12.441	0.059	0.059	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.096	-0.052	11.582	0.036	0.036	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.019	-0.020	14.758	0.018	0.018	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.841	-0.912	16.795	-0.157	-0.157	0.000	0.000	0.000	0.000
16	A	22	VAL	0	-0.077	-0.029	17.822	0.024	0.024	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.015	-0.013	18.897	0.007	0.007	0.000	0.000	0.000	0.000
18	A	24	VAL	0	0.002	0.004	21.076	0.008	0.008	0.000	0.000	0.000	0.000
19	A	25	LYS	1	0.897	0.945	22.539	0.028	0.028	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.972	-0.977	24.209	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.986	-0.985	26.118	-0.093	-0.093	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.034	-0.005	23.866	0.000	0.000	0.000	0.000	0.000	0.000
23	A	29	THR	0	0.005	-0.003	26.760	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	30	PRO	0	0.046	-0.005	24.902	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	31	ASP	-1	-0.884	-0.940	24.761	-0.222	-0.222	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.002	0.010	26.030	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	33	ALA	0	0.048	0.015	21.937	0.001	0.001	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.011	-0.012	20.552	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	35	MET	0	-0.010	0.009	21.429	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	36	CYS	0	-0.023	-0.008	21.615	0.016	0.016	0.000	0.000	0.000	0.000
31	A	37	LEU	0	0.029	0.013	16.132	0.006	0.006	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.024	0.013	17.071	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	39	ASN	0	-0.042	-0.037	18.403	0.004	0.004	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.000	0.011	15.751	0.023	0.023	0.000	0.000	0.000	0.000
35	A	41	VAL	0	0.009	0.001	13.276	0.016	0.016	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.028	-0.010	14.196	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	43	ASN	0	-0.053	-0.027	15.742	0.046	0.046	0.000	0.000	0.000	0.000
38	A	44	ILE	0	0.036	0.018	9.432	0.039	0.039	0.000	0.000	0.000	0.000
39	A	45	ILE	0	0.013	0.008	11.850	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	46	ALA	0	-0.038	-0.018	13.132	0.007	0.007	0.000	0.000	0.000	0.000
41	A	47	GLN	0	-0.034	-0.024	11.000	0.108	0.108	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.049	0.000	9.235	0.044	0.044	0.000	0.000	0.000	0.000
43	A	49	PRO	0	-0.003	-0.014	11.796	0.023	0.023	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.855	-0.939	14.774	-0.171	-0.171	0.000	0.000	0.000	0.000
45	A	51	SER	0	-0.033	-0.013	17.119	-0.038	-0.038	0.000	0.000	0.000	0.000
46	A	52	LYS	1	0.934	0.955	10.684	0.343	0.343	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.903	0.958	14.094	0.055	0.055	0.000	0.000	0.000	0.000
48	A	54	VAL	0	0.067	0.040	15.566	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	55	ALA	0	0.055	0.029	15.050	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	56	VAL	0	-0.028	-0.014	10.477	-0.101	-0.101	0.000	0.000	0.000	0.000
51	A	57	VAL	0	0.023	0.015	12.954	-0.108	-0.108	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.861	-0.920	15.318	-0.497	-0.497	0.000	0.000	0.000	0.000
53	A	59	ASN	0	-0.076	-0.044	11.961	0.079	0.079	0.000	0.000	0.000	0.000
54	A	60	PHE	0	-0.015	-0.003	10.727	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	61	THR	0	0.015	-0.012	12.980	0.014	0.014	0.000	0.000	0.000	0.000
56	A	62	LYS	1	0.949	0.988	16.181	0.631	0.631	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.021	0.004	12.700	0.037	0.037	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.016	0.030	14.750	0.026	0.026	0.000	0.000	0.000	0.000
59	A	65	LYS	1	0.934	0.963	15.930	0.485	0.485	0.000	0.000	0.000	0.000
60	A	66	GLN	0	-0.054	-0.045	16.413	0.105	0.105	0.000	0.000	0.000	0.000
61	A	67	SER	0	0.050	0.013	14.689	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	68	VAL	0	-0.045	-0.016	17.085	0.048	0.048	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.103	-0.058	20.011	0.052	0.052	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.855	-0.929	17.458	-0.749	-0.749	0.000	0.000	0.000	0.000
65	A	71	HIS	0	-0.093	-0.032	16.097	0.010	0.010	0.000	0.000	0.000	0.000
66	A	72	HIS	0	-0.043	-0.006	21.461	0.043	0.043	0.000	0.000	0.000	0.000
67	A	73	HIS	0	-0.015	-0.004	22.612	0.037	0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:TYR)