FMO DATABASE

FMODB ID: YV9N2

Calculation Name: 1TSJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TSJ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-22

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	122
LigandCharge	DGL=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1000359.411131
FMO2-HF: Nuclear repulsion	951239.643055
FMO2-HF: Total energy	-49119.768076
FMO2-MP2: Total energy	-49260.457285

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:1:MET)

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

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.
-0.55	2.001	0.029	-1.009	-1.571	0

Interaction energy analysis for fragmet #1(A:1:MET)

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 : -0.004

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].
3	A	3	ILE	0	-0.003	0.019	3.630	0.106	2.047	-0.026	-0.898	-1.017
4	A	4	PRO	0	0.074	0.022	6.262	0.282	0.282	0.000	0.000	0.000
5	A	5	LYS	1	0.782	0.870	9.624	0.468	0.468	0.000	0.000	0.000
6	A	6	ILE	0	-0.031	-0.032	12.806	0.043	0.043	0.000	0.000	0.000
7	A	7	THR	0	0.031	0.028	10.042	-0.051	-0.051	0.000	0.000	0.000
8	A	8	THR	0	0.021	0.004	12.428	0.048	0.048	0.000	0.000	0.000
9	A	9	PHE	0	0.015	0.006	12.923	-0.044	-0.044	0.000	0.000	0.000
10	A	10	LEU	0	-0.053	-0.030	15.359	0.057	0.057	0.000	0.000	0.000
11	A	11	MET	0	0.007	0.031	17.106	-0.024	-0.024	0.000	0.000	0.000
12	A	12	PHE	0	-0.006	-0.023	17.567	0.018	0.018	0.000	0.000	0.000
13	A	13	ASN	0	-0.010	-0.011	21.903	-0.004	-0.004	0.000	0.000	0.000
14	A	14	ASN	0	0.017	-0.004	22.869	-0.011	-0.011	0.000	0.000	0.000
15	A	15	GLN	0	0.012	0.016	22.320	0.005	0.005	0.000	0.000	0.000
16	A	16	ALA	0	-0.022	0.012	17.036	0.001	0.001	0.000	0.000	0.000
17	A	17	GLU	-1	-0.839	-0.922	17.337	-0.175	-0.175	0.000	0.000	0.000
18	A	18	GLU	-1	-0.885	-0.962	18.402	-0.119	-0.119	0.000	0.000	0.000
19	A	19	ALA	0	-0.011	0.011	19.118	0.010	0.010	0.000	0.000	0.000
20	A	20	VAL	0	0.005	-0.003	13.865	0.011	0.011	0.000	0.000	0.000
21	A	21	LYS	1	0.967	0.994	16.283	0.113	0.113	0.000	0.000	0.000
22	A	22	LEU	0	-0.058	0.004	18.191	0.023	0.023	0.000	0.000	0.000
23	A	23	TYR	0	-0.002	-0.022	16.400	0.015	0.015	0.000	0.000	0.000
24	A	24	THR	0	0.027	0.012	13.596	0.007	0.007	0.000	0.000	0.000
25	A	25	SER	0	-0.081	-0.070	15.540	0.025	0.025	0.000	0.000	0.000
26	A	26	LEU	0	-0.089	-0.035	18.921	0.016	0.016	0.000	0.000	0.000
27	A	27	PHE	0	-0.041	0.003	16.100	0.005	0.005	0.000	0.000	0.000
28	A	28	GLU	-1	-0.924	-0.969	16.742	0.030	0.030	0.000	0.000	0.000
29	A	29	ASP	-1	-0.963	-0.970	11.750	0.236	0.236	0.000	0.000	0.000
30	A	30	SER	0	-0.084	-0.057	11.262	0.009	0.009	0.000	0.000	0.000
31	A	31	GLU	-1	-0.847	-0.929	7.525	-0.011	-0.011	0.000	0.000	0.000
32	A	32	ILE	0	-0.014	-0.008	9.427	-0.060	-0.060	0.000	0.000	0.000
33	A	33	ILE	0	0.017	0.023	3.129	-0.656	-0.046	0.055	-0.111	-0.554
34	A	34	THR	0	-0.043	-0.028	5.796	-0.178	-0.178	0.000	0.000	0.000
35	A	35	MET	0	-0.001	0.009	8.062	0.025	0.025	0.000	0.000	0.000
36	A	36	ALA	0	-0.027	0.005	11.742	0.040	0.040	0.000	0.000	0.000
37	A	37	LYS	1	0.871	0.930	13.592	0.173	0.173	0.000	0.000	0.000
38	A	38	TYR	0	-0.008	0.014	17.324	-0.002	-0.002	0.000	0.000	0.000
39	A	39	GLY	0	0.019	0.005	20.087	0.013	0.013	0.000	0.000	0.000
40	A	40	GLU	-1	-0.832	-0.903	22.240	-0.087	-0.087	0.000	0.000	0.000
41	A	41	ASN	0	-0.106	-0.076	26.009	0.004	0.004	0.000	0.000	0.000
42	A	42	GLY	0	0.006	0.009	23.587	-0.002	-0.002	0.000	0.000	0.000
43	A	43	PRO	0	-0.053	-0.043	23.476	0.000	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.007	-0.008	22.587	-0.006	-0.006	0.000	0.000	0.000
45	A	45	ASP	-1	-0.884	-0.920	23.126	-0.130	-0.130	0.000	0.000	0.000
46	A	46	PRO	0	0.008	-0.015	22.945	-0.015	-0.015	0.000	0.000	0.000
47	A	47	GLY	0	-0.062	-0.023	21.538	0.007	0.007	0.000	0.000	0.000
48	A	48	THR	0	-0.013	-0.014	19.957	-0.008	-0.008	0.000	0.000	0.000
49	A	49	VAL	0	-0.059	-0.008	14.569	-0.005	-0.005	0.000	0.000	0.000
50	A	50	GLN	0	-0.024	-0.007	15.056	0.008	0.008	0.000	0.000	0.000
51	A	51	HIS	0	0.032	-0.013	7.582	0.080	0.080	0.000	0.000	0.000
52	A	52	SER	0	-0.008	-0.018	10.522	0.048	0.048	0.000	0.000	0.000
53	A	53	ILE	0	0.015	0.008	5.065	-0.059	-0.059	0.000	0.000	0.000
54	A	54	PHE	0	-0.037	-0.017	7.950	0.052	0.052	0.000	0.000	0.000
55	A	55	THR	0	0.038	0.038	6.948	-0.166	-0.166	0.000	0.000	0.000
56	A	56	LEU	0	0.004	-0.013	9.229	0.024	0.024	0.000	0.000	0.000
57	A	57	ASN	0	-0.072	-0.042	12.730	-0.043	-0.043	0.000	0.000	0.000
58	A	58	GLY	0	0.143	0.059	9.464	-0.008	-0.008	0.000	0.000	0.000
59	A	59	GLN	0	-0.140	-0.054	8.933	-0.068	-0.068	0.000	0.000	0.000
60	A	60	VAL	0	0.018	-0.004	5.109	0.045	0.045	0.000	0.000	0.000
61	A	61	PHE	0	-0.014	0.006	8.191	0.005	0.005	0.000	0.000	0.000
62	A	62	MET	0	0.004	0.000	8.286	-0.082	-0.082	0.000	0.000	0.000
63	A	63	ALA	0	-0.025	-0.009	11.645	0.083	0.083	0.000	0.000	0.000
64	A	64	ILE	0	-0.054	-0.021	13.835	-0.044	-0.044	0.000	0.000	0.000
65	A	65	ASP	-1	-0.809	-0.909	16.442	-0.214	-0.214	0.000	0.000	0.000
66	A	77	PRO	0	0.007	-0.012	22.652	-0.005	-0.005	0.000	0.000	0.000
67	A	78	ILE	0	-0.006	-0.021	19.458	-0.005	-0.005	0.000	0.000	0.000
68	A	79	SER	0	-0.068	-0.012	18.667	-0.012	-0.012	0.000	0.000	0.000
69	A	80	LEU	0	0.037	0.034	16.955	-0.021	-0.021	0.000	0.000	0.000
70	A	81	PHE	0	0.037	0.026	11.391	0.031	0.031	0.000	0.000	0.000
71	A	82	VAL	0	-0.024	-0.032	13.880	-0.078	-0.078	0.000	0.000	0.000
72	A	83	THR	0	0.089	0.050	10.635	0.086	0.086	0.000	0.000	0.000
73	A	84	VAL	0	-0.073	-0.042	13.624	0.027	0.027	0.000	0.000	0.000
74	A	85	LYS	1	0.810	0.885	15.160	0.197	0.197	0.000	0.000	0.000
75	A	86	ASP	-1	-0.836	-0.904	16.735	-0.186	-0.186	0.000	0.000	0.000
76	A	87	THR	0	0.091	0.025	19.707	-0.013	-0.013	0.000	0.000	0.000
77	A	88	ILE	0	0.029	0.007	22.500	0.002	0.002	0.000	0.000	0.000
78	A	89	GLU	-1	-0.836	-0.884	18.377	-0.347	-0.347	0.000	0.000	0.000
79	A	90	MET	0	0.051	0.037	19.908	-0.009	-0.009	0.000	0.000	0.000
80	A	91	GLU	-1	-0.906	-0.961	22.279	-0.139	-0.139	0.000	0.000	0.000
81	A	92	ARG	1	0.903	0.946	24.812	0.164	0.164	0.000	0.000	0.000
82	A	93	LEU	0	0.044	0.025	20.053	0.009	0.009	0.000	0.000	0.000
83	A	94	PHE	0	0.039	0.025	24.463	0.014	0.014	0.000	0.000	0.000
84	A	95	ASN	0	-0.084	-0.072	25.655	0.011	0.011	0.000	0.000	0.000
85	A	96	GLY	0	0.012	0.016	28.054	0.009	0.009	0.000	0.000	0.000
86	A	97	LEU	0	-0.016	-0.014	23.053	0.008	0.008	0.000	0.000	0.000
87	A	98	LYS	1	0.873	0.955	27.720	0.148	0.148	0.000	0.000	0.000
88	A	99	ASP	-1	-0.961	-0.967	29.620	-0.100	-0.100	0.000	0.000	0.000
89	A	100	GLU	-1	-0.882	-0.953	32.755	-0.099	-0.099	0.000	0.000	0.000
90	A	101	GLY	0	0.001	0.004	30.885	0.000	0.000	0.000	0.000	0.000
91	A	102	ALA	0	-0.108	-0.042	30.050	0.007	0.007	0.000	0.000	0.000
92	A	103	ILE	0	-0.020	-0.022	27.652	-0.012	-0.012	0.000	0.000	0.000
93	A	104	LEU	0	0.007	0.004	24.659	0.010	0.010	0.000	0.000	0.000
94	A	105	MET	0	0.003	-0.001	22.347	0.001	0.001	0.000	0.000	0.000
95	A	106	PRO	0	-0.007	0.006	25.097	-0.011	-0.011	0.000	0.000	0.000
96	A	107	LYS	1	0.937	1.003	24.100	0.144	0.144	0.000	0.000	0.000
97	A	108	THR	0	-0.045	-0.049	23.098	0.025	0.025	0.000	0.000	0.000
98	A	109	ASN	0	0.008	0.014	21.364	-0.037	-0.037	0.000	0.000	0.000
99	A	110	MET	0	0.006	0.008	17.602	0.026	0.026	0.000	0.000	0.000
100	A	111	PRO	0	0.015	0.030	17.647	-0.033	-0.033	0.000	0.000	0.000
101	A	112	PRO	0	-0.011	-0.026	12.674	0.018	0.018	0.000	0.000	0.000
102	A	113	TYR	0	-0.030	-0.018	11.795	-0.081	-0.081	0.000	0.000	0.000
103	A	114	ARG	1	0.811	0.859	16.042	0.195	0.195	0.000	0.000	0.000
104	A	115	GLU	-1	-0.946	-0.998	18.243	-0.163	-0.163	0.000	0.000	0.000
105	A	116	PHE	0	0.001	0.005	16.421	-0.039	-0.039	0.000	0.000	0.000
106	A	117	ALA	0	-0.023	-0.021	19.665	0.038	0.038	0.000	0.000	0.000
107	A	118	TRP	0	0.019	0.002	20.652	-0.034	-0.034	0.000	0.000	0.000
108	A	119	VAL	0	0.000	0.015	22.725	0.024	0.024	0.000	0.000	0.000
109	A	120	GLN	0	0.010	0.003	24.696	-0.023	-0.023	0.000	0.000	0.000
110	A	121	ASP	-1	-0.745	-0.868	26.720	-0.164	-0.164	0.000	0.000	0.000
111	A	122	LYS	1	0.937	0.964	28.723	0.119	0.119	0.000	0.000	0.000
112	A	123	PHE	0	-0.127	-0.070	29.485	0.011	0.011	0.000	0.000	0.000
113	A	124	GLY	0	-0.060	-0.041	29.385	0.002	0.002	0.000	0.000	0.000
114	A	125	VAL	0	0.023	0.051	23.111	-0.005	-0.005	0.000	0.000	0.000
115	A	126	SER	0	-0.074	-0.026	22.305	-0.002	-0.002	0.000	0.000	0.000
116	A	127	PHE	0	0.017	-0.001	20.307	-0.025	-0.025	0.000	0.000	0.000
117	A	128	GLN	0	-0.019	-0.026	16.863	0.012	0.012	0.000	0.000	0.000
118	A	129	LEU	0	-0.037	-0.015	17.434	-0.037	-0.037	0.000	0.000	0.000
119	A	130	ALA	0	0.073	0.035	14.068	0.038	0.038	0.000	0.000	0.000
120	A	131	LEU	0	-0.054	-0.030	15.117	-0.051	-0.051	0.000	0.000	0.000
121	A	132	PRO	0	0.068	0.019	11.276	0.041	0.041	0.000	0.000	0.000
122	A	133	DGL	-1	-0.844	-0.862	13.452	-0.099	-0.099	0.000	0.000	0.000

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