FMO DATABASE

FMODB ID: N1J7Q

Calculation Name: 1TS9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TS9

Chain ID: A

ChEMBL ID:

UniProt ID: O28362

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	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	98
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-751779.267617
FMO2-HF: Nuclear repulsion	712040.244874
FMO2-HF: Total energy	-39739.022744
FMO2-MP2: Total energy	-39853.951385

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:5:LEU)

Summations of interaction energy for fragment #1(A:5:LEU)

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.
-6.831	-2.531	0.312	-1.612	-2.998	0.005

Interaction energy analysis for fragmet #1(A:5:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.011

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	7	GLY	0	0.021	0.016	3.189	-3.656	-1.118	0.032	-1.155	-1.415	0.004
4	A	8	VAL	0	-0.001	-0.002	3.180	-0.928	0.044	0.062	-0.284	-0.749	0.000
5	A	9	GLU	-1	-0.771	-0.848	5.060	0.191	0.191	0.000	0.000	0.000	0.000
6	A	10	LEU	0	0.018	0.019	7.061	0.177	0.177	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.019	-0.004	7.846	0.072	0.072	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.015	-0.003	9.760	0.057	0.057	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.812	0.906	11.101	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.810	-0.909	13.070	0.013	0.013	0.000	0.000	0.000	0.000
11	A	15	TRP	0	-0.068	-0.067	11.840	0.052	0.052	0.000	0.000	0.000	0.000
12	A	16	ILE	0	0.015	0.015	16.261	0.034	0.034	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.037	0.026	17.894	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.070	-0.022	12.952	0.036	0.036	0.000	0.000	0.000	0.000
15	A	19	MET	0	0.010	0.021	16.457	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.013	-0.019	15.556	0.064	0.064	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.755	-0.861	17.289	0.308	0.308	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.036	0.008	17.906	0.028	0.028	0.000	0.000	0.000	0.000
19	A	23	VAL	0	-0.034	-0.024	16.200	0.002	0.002	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.770	-0.858	16.945	0.201	0.201	0.000	0.000	0.000	0.000
21	A	25	SER	0	0.016	-0.027	20.613	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	26	PRO	0	-0.021	0.008	23.200	0.000	0.000	0.000	0.000	0.000	0.000
23	A	27	ASN	0	-0.009	0.010	26.198	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	28	HIS	0	0.073	0.016	27.085	0.008	0.008	0.000	0.000	0.000	0.000
25	A	29	SER	0	-0.035	-0.025	27.912	0.009	0.009	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.759	-0.830	24.634	0.083	0.083	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.011	-0.002	22.856	0.015	0.015	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.011	0.004	23.043	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	33	ILE	0	-0.040	-0.010	23.604	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.859	0.916	19.195	-0.282	-0.282	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.027	-0.003	21.226	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.864	-0.933	20.486	0.155	0.155	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.057	-0.026	18.223	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	38	VAL	0	0.051	0.021	21.215	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.804	-0.895	23.629	0.013	0.013	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.796	-0.876	17.624	0.029	0.029	0.000	0.000	0.000	0.000
37	A	41	THR	0	0.026	0.009	22.203	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	42	GLN	0	0.023	0.009	21.442	0.001	0.001	0.000	0.000	0.000	0.000
39	A	43	ASN	0	0.012	-0.005	21.717	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.006	0.021	23.139	0.006	0.006	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.025	0.026	17.668	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.871	0.918	22.122	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	47	ILE	0	-0.016	-0.006	21.426	0.004	0.004	0.000	0.000	0.000	0.000
44	A	48	MET	0	0.045	0.027	24.498	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.058	-0.049	25.104	0.015	0.015	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.832	-0.922	26.230	0.147	0.147	0.000	0.000	0.000	0.000
47	A	51	LYS	1	0.841	0.913	28.590	-0.128	-0.128	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.038	0.031	30.564	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	53	LEU	0	0.000	0.028	29.158	0.009	0.009	0.000	0.000	0.000	0.000
50	A	54	LYS	1	0.955	0.978	26.656	-0.091	-0.091	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.001	0.003	26.144	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	56	VAL	0	-0.001	0.011	22.380	0.001	0.001	0.000	0.000	0.000	0.000
53	A	57	ALA	0	0.021	0.008	23.394	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.756	0.862	18.129	0.008	0.008	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.917	0.950	19.679	0.015	0.015	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.016	0.002	20.539	0.005	0.005	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.763	0.855	19.604	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	62	THR	0	-0.082	-0.054	14.138	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.035	0.016	14.933	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.837	0.902	13.358	-0.364	-0.364	0.000	0.000	0.000	0.000
61	A	65	VAL	0	0.027	0.017	11.216	-0.079	-0.079	0.000	0.000	0.000	0.000
62	A	66	TRP	0	0.016	-0.002	11.410	0.186	0.186	0.000	0.000	0.000	0.000
63	A	67	TYR	0	-0.011	-0.043	7.239	-0.092	-0.092	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.828	0.897	6.486	0.332	0.332	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.047	0.029	7.541	0.204	0.204	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.870	0.940	2.774	-3.665	-3.175	0.220	-0.144	-0.565	0.001
67	A	71	ILE	0	0.037	0.016	8.436	-0.196	-0.196	0.000	0.000	0.000	0.000
68	A	72	MET	0	-0.050	-0.011	5.935	0.141	0.141	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.887	0.928	9.430	-0.555	-0.555	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.001	-0.001	7.996	0.033	0.033	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.926	0.961	11.209	-0.133	-0.133	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.039	0.010	13.942	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	77	ASP	-1	-0.819	-0.913	16.414	0.008	0.008	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.033	-0.020	10.281	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.020	-0.002	12.809	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	80	ASN	0	-0.039	-0.009	15.533	0.018	0.018	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.060	-0.037	16.545	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.933	0.959	19.363	0.077	0.077	0.000	0.000	0.000	0.000
79	A	83	PRO	0	0.068	0.027	17.769	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.805	-0.901	17.238	-0.124	-0.124	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.836	-0.887	18.134	-0.182	-0.182	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.841	0.901	13.198	0.038	0.038	0.000	0.000	0.000	0.000
83	A	87	ILE	0	0.057	0.038	12.843	-0.071	-0.071	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.971	0.994	12.434	0.134	0.134	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.828	0.884	12.943	0.120	0.120	0.000	0.000	0.000	0.000
86	A	90	GLY	0	0.058	0.030	8.963	-0.052	-0.052	0.000	0.000	0.000	0.000
87	A	91	LEU	0	0.013	0.005	8.216	-0.186	-0.186	0.000	0.000	0.000	0.000
88	A	92	MET	0	-0.033	-0.014	9.942	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	93	MET	0	-0.004	-0.019	7.317	0.029	0.029	0.000	0.000	0.000	0.000
90	A	94	LEU	0	-0.012	0.008	5.222	-0.180	-0.180	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.882	0.935	6.380	0.371	0.371	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.937	0.964	9.230	0.362	0.362	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.015	-0.002	4.224	-0.044	0.063	-0.001	-0.018	-0.089	0.000
94	A	98	LYS	1	0.883	0.940	4.792	0.669	0.862	-0.001	-0.011	-0.180	0.000
95	A	99	GLY	0	0.042	0.044	7.732	0.092	0.092	0.000	0.000	0.000	0.000
96	A	100	VAL	0	-0.039	-0.013	10.638	0.068	0.068	0.000	0.000	0.000	0.000
97	A	101	TRP	0	0.090	0.034	12.571	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	102	ILE	0	0.010	0.011	13.505	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LEU)