FMO DATABASE

FMODB ID: 8J1RY

Calculation Name: 1TS9-A-Xray315

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: 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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	99
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-755767.022035
FMO2-HF: Nuclear repulsion	715877.406647
FMO2-HF: Total energy	-39889.615388
FMO2-MP2: Total energy	-40005.032614

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:4:ACE )

Summations of interaction energy for fragment #1(A:4: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.
0.42	1.95	0.116	-0.676	-0.971	-0.001

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.008

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	6	GLN	0	0.043	0.004	3.834	0.574	1.591	-0.006	-0.477	-0.534	-0.001
4	A	7	GLY	0	0.011	0.006	4.659	0.100	0.197	0.000	-0.011	-0.085	0.000
5	A	8	VAL	0	0.011	0.001	3.343	-0.088	0.100	0.023	-0.067	-0.144	0.000
6	A	9	GLU	-1	-0.881	-0.928	5.929	-0.314	-0.314	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.028	-0.017	8.493	0.091	0.091	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.024	-0.005	8.210	0.054	0.054	0.000	0.000	0.000	0.000
9	A	12	ALA	0	0.003	-0.002	10.886	0.015	0.015	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.879	0.963	12.841	0.092	0.092	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.878	-0.922	14.826	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	15	TRP	0	-0.044	-0.085	12.299	0.015	0.015	0.000	0.000	0.000	0.000
13	A	16	ILE	0	0.016	0.013	17.548	0.011	0.011	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.021	0.016	20.454	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.089	-0.031	14.607	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	19	MET	0	0.035	0.030	18.272	0.007	0.007	0.000	0.000	0.000	0.000
17	A	20	VAL	0	-0.021	-0.021	16.572	0.022	0.022	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.827	-0.927	17.787	0.140	0.140	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.021	0.005	18.260	0.031	0.031	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.051	-0.036	16.352	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.837	-0.901	17.393	0.296	0.296	0.000	0.000	0.000	0.000
22	A	25	SER	0	0.017	-0.038	20.405	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	26	PRO	0	-0.014	0.018	22.895	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	27	ASN	0	-0.030	0.004	25.721	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	28	HIS	0	0.100	0.019	27.068	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.044	-0.009	27.723	0.002	0.002	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.776	-0.876	24.992	0.094	0.094	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.015	0.008	23.230	0.007	0.007	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.024	0.009	23.468	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.052	-0.014	24.263	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.941	0.965	20.644	-0.089	-0.089	0.000	0.000	0.000	0.000
32	A	35	GLY	0	-0.002	-0.012	22.268	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	36	GLU	-1	-0.882	-0.943	21.861	0.019	0.019	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.073	-0.019	19.262	0.001	0.001	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.040	0.007	22.472	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.852	-0.933	24.581	0.003	0.003	0.000	0.000	0.000	0.000
37	A	40	GLU	-1	-0.819	-0.888	18.550	0.042	0.042	0.000	0.000	0.000	0.000
38	A	41	THR	0	0.013	0.018	23.261	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	42	GLN	0	-0.008	-0.004	21.941	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	ASN	0	-0.023	-0.018	21.562	0.014	0.014	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.012	0.009	23.443	0.007	0.007	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.016	0.018	18.293	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	46	LYS	1	0.935	0.980	22.891	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	47	ILE	0	0.000	0.003	21.931	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	48	MET	0	0.058	0.036	25.390	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.072	-0.043	26.591	0.004	0.004	0.000	0.000	0.000	0.000
47	A	50	GLU	-1	-0.903	-0.965	27.902	0.047	0.047	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.944	0.966	30.067	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.027	0.019	31.625	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	53	LEU	0	-0.003	0.017	30.008	0.000	0.000	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.940	0.970	27.309	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.011	0.023	27.101	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.012	0.006	22.548	0.003	0.003	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.007	0.004	23.642	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.784	0.883	18.657	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.978	0.981	19.506	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.018	0.021	19.956	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	61	ARG	1	0.782	0.890	19.513	-0.102	-0.102	0.000	0.000	0.000	0.000
59	A	62	THR	0	-0.084	-0.060	14.156	0.029	0.029	0.000	0.000	0.000	0.000
60	A	63	PHE	0	0.012	0.001	14.868	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.846	0.928	13.638	-0.147	-0.147	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.030	0.009	12.184	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	66	TRP	0	-0.017	-0.001	12.380	0.044	0.044	0.000	0.000	0.000	0.000
64	A	67	TYR	0	0.030	-0.009	9.677	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.919	0.957	11.168	0.239	0.239	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.066	0.034	11.715	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.888	0.966	5.655	0.441	0.441	0.000	0.000	0.000	0.000
68	A	71	ILE	0	0.055	0.026	10.332	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	72	MET	0	-0.054	-0.014	6.861	0.094	0.094	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.925	0.969	9.438	-0.513	-0.513	0.000	0.000	0.000	0.000
71	A	74	ILE	0	0.005	0.000	8.777	0.145	0.145	0.000	0.000	0.000	0.000
72	A	75	LYS	1	0.987	0.996	11.194	-0.426	-0.426	0.000	0.000	0.000	0.000
73	A	76	GLY	0	0.065	0.014	13.840	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.882	-0.942	16.187	0.143	0.143	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.069	-0.043	9.821	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	79	ILE	0	0.001	0.003	13.069	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	80	ASN	0	-0.016	-0.012	15.533	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	81	PHE	0	-0.009	-0.022	16.214	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.986	0.989	19.928	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	83	PRO	0	0.075	0.017	19.095	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.886	-0.940	18.683	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.856	-0.924	18.719	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.814	0.885	13.900	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	87	ILE	0	0.062	0.050	14.143	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	88	LYS	1	0.962	0.988	14.446	0.029	0.029	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.866	0.926	13.287	-0.053	-0.053	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.043	0.023	10.250	0.016	0.016	0.000	0.000	0.000	0.000
88	A	91	LEU	0	0.030	0.011	9.504	-0.083	-0.083	0.000	0.000	0.000	0.000
89	A	92	MET	0	-0.032	-0.014	10.828	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	93	MET	0	0.000	-0.017	6.999	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.014	0.019	6.340	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	95	LYS	1	0.967	0.979	7.353	0.044	0.044	0.000	0.000	0.000	0.000
93	A	96	ARG	1	0.939	0.965	8.227	-0.183	-0.183	0.000	0.000	0.000	0.000
94	A	97	ALA	0	-0.055	-0.015	3.162	-0.025	0.158	0.099	-0.101	-0.182	0.000
95	A	98	LYS	1	0.884	0.947	4.426	0.379	0.424	0.000	-0.020	-0.026	0.000
96	A	99	GLY	0	0.021	0.027	7.060	0.082	0.082	0.000	0.000	0.000	0.000
97	A	100	VAL	0	-0.059	-0.015	9.891	0.018	0.018	0.000	0.000	0.000	0.000
98	A	101	TRP	0	0.018	-0.009	12.188	0.023	0.023	0.000	0.000	0.000	0.000
99	A	102	ILE	-1	-0.943	-0.968	14.861	-0.250	-0.250	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )