FMO DATABASE

FMODB ID: 8246Y

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	OptHSide
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	-751418.250652
FMO2-HF: Nuclear repulsion	711679.519112
FMO2-HF: Total energy	-39738.73154
FMO2-MP2: Total energy	-39853.674148

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.
-10.041	-5.016	0.858	-1.927	-3.953	0.008

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 : 0.030 / q_NPA : 0.003

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	0.024	0.015	3.389	-4.413	-1.569	0.037	-1.284	-1.598	0.007
4	A	8	VAL	0	0.001	-0.010	2.512	-1.723	-0.594	0.258	-0.344	-1.042	-0.001
5	A	9	GLU	-1	-0.899	-0.938	4.760	-0.569	-0.286	-0.001	-0.037	-0.244	0.000
6	A	10	LEU	0	-0.014	-0.009	6.725	0.188	0.188	0.000	0.000	0.000	0.000
7	A	11	ILE	0	-0.029	-0.011	7.522	0.042	0.042	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.001	-0.001	9.834	0.035	0.035	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.848	0.932	11.116	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.848	-0.916	12.979	0.058	0.058	0.000	0.000	0.000	0.000
11	A	15	TRP	0	-0.054	-0.075	11.761	0.063	0.063	0.000	0.000	0.000	0.000
12	A	16	ILE	0	0.020	0.018	16.399	0.036	0.036	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.025	0.021	18.328	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.082	-0.027	13.021	0.037	0.037	0.000	0.000	0.000	0.000
15	A	19	MET	0	0.033	0.030	16.353	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.021	-0.024	15.775	0.078	0.078	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.754	-0.866	17.380	0.343	0.343	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.015	0.010	18.366	0.038	0.038	0.000	0.000	0.000	0.000
19	A	23	VAL	0	-0.038	-0.026	17.067	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.766	-0.854	17.789	0.287	0.287	0.000	0.000	0.000	0.000
21	A	25	SER	0	0.024	-0.030	21.105	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	26	PRO	0	-0.014	0.014	23.601	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	27	ASN	0	-0.033	-0.005	26.480	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	28	HIS	0	0.089	0.016	27.617	0.008	0.008	0.000	0.000	0.000	0.000
25	A	29	SER	0	-0.036	-0.008	28.366	0.010	0.010	0.000	0.000	0.000	0.000
26	A	30	GLU	-1	-0.755	-0.831	25.147	0.128	0.128	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.017	0.002	23.683	0.019	0.019	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.016	0.009	23.708	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	33	ILE	0	-0.047	-0.012	24.078	0.000	0.000	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.865	0.922	19.085	-0.325	-0.325	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.008	-0.010	21.288	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.884	-0.945	20.497	0.188	0.188	0.000	0.000	0.000	0.000
33	A	37	VAL	0	-0.067	-0.020	18.489	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	38	VAL	0	0.055	0.016	21.556	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.809	-0.901	23.633	0.029	0.029	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.793	-0.872	17.737	0.084	0.084	0.000	0.000	0.000	0.000
37	A	41	THR	0	0.021	0.016	22.357	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	42	GLN	0	0.020	0.007	21.304	0.004	0.004	0.000	0.000	0.000	0.000
39	A	43	ASN	0	0.009	-0.004	21.164	0.004	0.004	0.000	0.000	0.000	0.000
40	A	44	THR	0	0.021	0.026	23.196	0.006	0.006	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.001	0.009	17.853	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.865	0.929	22.351	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	47	ILE	0	-0.009	-0.005	21.561	0.006	0.006	0.000	0.000	0.000	0.000
44	A	48	MET	0	0.062	0.041	24.765	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.069	-0.044	25.366	0.015	0.015	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.830	-0.918	26.663	0.165	0.165	0.000	0.000	0.000	0.000
47	A	51	LYS	1	0.869	0.916	28.783	-0.148	-0.148	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.025	0.021	30.563	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	53	LEU	0	-0.011	0.014	29.357	0.006	0.006	0.000	0.000	0.000	0.000
50	A	54	LYS	1	0.948	0.974	27.020	-0.116	-0.116	0.000	0.000	0.000	0.000
51	A	55	VAL	0	0.012	0.019	26.663	0.003	0.003	0.000	0.000	0.000	0.000
52	A	56	VAL	0	-0.003	0.001	22.591	0.000	0.000	0.000	0.000	0.000	0.000
53	A	57	ALA	0	0.018	0.011	23.438	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.768	0.871	18.292	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.920	0.947	19.786	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.021	0.008	20.513	0.002	0.002	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.766	0.864	19.852	-0.106	-0.106	0.000	0.000	0.000	0.000
58	A	62	THR	0	-0.095	-0.058	14.807	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	63	PHE	0	0.012	0.003	15.079	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.833	0.914	13.638	-0.381	-0.381	0.000	0.000	0.000	0.000
61	A	65	VAL	0	0.016	0.001	11.473	-0.088	-0.088	0.000	0.000	0.000	0.000
62	A	66	TRP	0	0.017	0.006	11.215	0.212	0.212	0.000	0.000	0.000	0.000
63	A	67	TYR	0	0.042	-0.003	7.224	-0.110	-0.110	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.928	0.964	6.936	0.125	0.125	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.047	0.026	7.958	0.178	0.178	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.873	0.944	2.408	-4.306	-3.792	0.566	-0.241	-0.838	0.002
67	A	71	ILE	0	0.050	0.022	8.456	-0.202	-0.202	0.000	0.000	0.000	0.000
68	A	72	MET	0	-0.053	-0.010	5.572	0.110	0.110	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.900	0.936	9.236	-0.725	-0.725	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.008	-0.010	8.221	0.056	0.056	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.934	0.965	11.600	-0.275	-0.275	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.053	0.010	14.148	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	77	ASP	-1	-0.865	-0.927	16.683	0.068	0.068	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.040	-0.029	10.281	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.016	-0.003	12.672	-0.055	-0.055	0.000	0.000	0.000	0.000
76	A	80	ASN	0	-0.015	-0.001	15.230	0.006	0.006	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.050	-0.041	16.341	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.950	0.975	19.223	0.062	0.062	0.000	0.000	0.000	0.000
79	A	83	PRO	0	0.077	0.017	17.799	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.843	-0.912	17.106	-0.122	-0.122	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.803	-0.892	17.756	-0.168	-0.168	0.000	0.000	0.000	0.000
82	A	86	ARG	1	0.834	0.902	13.027	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	87	ILE	0	0.054	0.046	12.962	-0.069	-0.069	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.959	0.987	12.622	0.141	0.141	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.823	0.888	13.017	0.081	0.081	0.000	0.000	0.000	0.000
86	A	90	GLY	0	0.049	0.027	9.390	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	91	LEU	0	0.016	0.004	8.257	-0.221	-0.221	0.000	0.000	0.000	0.000
88	A	92	MET	0	-0.035	-0.018	9.586	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	93	MET	0	0.008	-0.013	7.113	0.010	0.010	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.005	0.021	4.811	-0.189	-0.189	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.936	0.962	6.282	0.416	0.416	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.960	0.973	9.118	0.323	0.323	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.033	-0.001	4.225	0.002	0.085	-0.001	-0.011	-0.072	0.000
94	A	98	LYS	1	0.884	0.940	4.792	0.980	1.152	-0.001	-0.010	-0.159	0.000
95	A	99	GLY	0	0.039	0.040	7.772	0.112	0.112	0.000	0.000	0.000	0.000
96	A	100	VAL	0	-0.060	-0.022	10.338	0.072	0.072	0.000	0.000	0.000	0.000
97	A	101	TRP	0	0.076	0.022	12.333	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	102	ILE	0	-0.023	-0.005	13.042	0.018	0.018	0.000	0.000	0.000	0.000

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