FMO DATABASE

FMODB ID: 6N7LZ

Calculation Name: 1T3G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T3G

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NZN1

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1640225.711426
FMO2-HF: Nuclear repulsion	1576433.49281
FMO2-HF: Total energy	-63792.218616
FMO2-MP2: Total energy	-63976.54552

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:403:LYS)

Summations of interaction energy for fragment #1(A:403:LYS)

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.
-1.563	6.578	2.144	-4.483	-5.801	-0.025

Interaction energy analysis for fragmet #1(A:403:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.841 / q_NPA : 0.894

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	405	TYR	0	0.013	0.001	3.041	8.241	10.588	0.020	-1.013	-1.354	0.000
4	A	406	ASP	-1	-0.837	-0.925	4.002	-24.720	-24.473	0.003	-0.051	-0.198	0.000
5	A	407	ALA	0	-0.040	-0.038	6.680	1.483	1.483	0.000	0.000	0.000	0.000
6	A	408	TYR	0	0.050	0.047	8.260	-0.443	-0.443	0.000	0.000	0.000	0.000
7	A	409	LEU	0	-0.023	-0.013	9.586	1.348	1.348	0.000	0.000	0.000	0.000
8	A	410	SER	0	0.017	-0.004	13.300	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	411	TYR	0	-0.039	-0.066	15.690	0.444	0.444	0.000	0.000	0.000	0.000
10	A	412	THR	0	-0.037	-0.023	19.283	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	413	LYS	1	0.852	0.928	22.520	13.000	13.000	0.000	0.000	0.000	0.000
12	A	414	VAL	0	-0.015	0.003	25.111	0.003	0.003	0.000	0.000	0.000	0.000
13	A	415	ASP	-1	-0.880	-0.927	28.627	-9.486	-9.486	0.000	0.000	0.000	0.000
14	A	423	THR	0	0.019	-0.010	31.105	0.113	0.113	0.000	0.000	0.000	0.000
15	A	424	GLY	0	0.039	0.020	30.438	-0.263	-0.263	0.000	0.000	0.000	0.000
16	A	425	GLU	-1	-0.887	-0.936	30.594	-8.812	-8.812	0.000	0.000	0.000	0.000
17	A	426	GLU	-1	-0.838	-0.943	27.040	-9.767	-9.767	0.000	0.000	0.000	0.000
18	A	427	GLU	-1	-0.796	-0.889	25.515	-10.849	-10.849	0.000	0.000	0.000	0.000
19	A	428	ARG	1	0.861	0.936	25.417	9.093	9.093	0.000	0.000	0.000	0.000
20	A	429	PHE	0	-0.018	-0.012	21.260	-0.421	-0.421	0.000	0.000	0.000	0.000
21	A	430	ALA	0	0.020	0.001	21.263	-0.465	-0.465	0.000	0.000	0.000	0.000
22	A	431	LEU	0	-0.023	-0.006	20.281	-0.607	-0.607	0.000	0.000	0.000	0.000
23	A	432	GLU	-1	-0.912	-0.947	21.446	-11.115	-11.115	0.000	0.000	0.000	0.000
24	A	433	ILE	0	-0.043	-0.031	21.890	-0.327	-0.327	0.000	0.000	0.000	0.000
25	A	434	LEU	0	-0.035	-0.010	17.356	-0.260	-0.260	0.000	0.000	0.000	0.000
26	A	435	PRO	0	0.031	0.003	16.808	-0.494	-0.494	0.000	0.000	0.000	0.000
27	A	436	ASP	-1	-0.845	-0.921	17.420	-14.016	-14.016	0.000	0.000	0.000	0.000
28	A	437	MET	0	-0.070	-0.034	19.702	-0.151	-0.151	0.000	0.000	0.000	0.000
29	A	438	LEU	0	-0.022	-0.025	13.926	-0.095	-0.095	0.000	0.000	0.000	0.000
30	A	439	GLU	-1	-0.786	-0.859	13.868	-19.476	-19.476	0.000	0.000	0.000	0.000
31	A	440	LYS	1	0.823	0.917	15.957	15.595	15.595	0.000	0.000	0.000	0.000
32	A	441	HIS	0	-0.059	-0.018	19.467	0.555	0.555	0.000	0.000	0.000	0.000
33	A	442	TYR	0	-0.087	-0.060	16.193	0.369	0.369	0.000	0.000	0.000	0.000
34	A	443	GLY	0	0.047	0.046	15.452	-0.326	-0.326	0.000	0.000	0.000	0.000
35	A	444	TYR	0	-0.048	-0.041	10.490	-0.567	-0.567	0.000	0.000	0.000	0.000
36	A	445	LYS	1	0.936	0.971	7.500	34.581	34.581	0.000	0.000	0.000	0.000
37	A	446	LEU	0	-0.016	-0.012	8.388	-1.604	-1.604	0.000	0.000	0.000	0.000
38	A	447	PHE	0	0.025	0.013	8.353	-0.586	-0.586	0.000	0.000	0.000	0.000
39	A	448	ILE	0	0.009	-0.016	10.263	1.238	1.238	0.000	0.000	0.000	0.000
40	A	449	PRO	0	0.057	0.026	13.322	0.163	0.163	0.000	0.000	0.000	0.000
41	A	450	ASP	-1	-0.795	-0.867	15.565	-13.963	-13.963	0.000	0.000	0.000	0.000
42	A	451	ARG	1	0.684	0.800	13.001	20.954	20.954	0.000	0.000	0.000	0.000
43	A	452	ASP	-1	-0.811	-0.879	12.820	-22.580	-22.580	0.000	0.000	0.000	0.000
44	A	453	LEU	0	-0.036	-0.006	13.881	-1.382	-1.382	0.000	0.000	0.000	0.000
45	A	454	ILE	0	0.019	0.018	15.777	1.271	1.271	0.000	0.000	0.000	0.000
46	A	455	PRO	0	-0.031	-0.027	17.990	-0.369	-0.369	0.000	0.000	0.000	0.000
47	A	456	THR	0	0.023	0.010	17.966	0.725	0.725	0.000	0.000	0.000	0.000
48	A	457	GLY	0	-0.012	-0.009	20.763	0.259	0.259	0.000	0.000	0.000	0.000
49	A	458	THR	0	-0.004	-0.003	16.370	0.514	0.514	0.000	0.000	0.000	0.000
50	A	459	TYR	0	-0.018	-0.001	16.793	-0.927	-0.927	0.000	0.000	0.000	0.000
51	A	460	ILE	0	0.017	0.004	16.707	-0.821	-0.821	0.000	0.000	0.000	0.000
52	A	461	GLU	-1	-0.810	-0.924	15.054	-17.959	-17.959	0.000	0.000	0.000	0.000
53	A	462	ASP	-1	-0.829	-0.888	12.601	-24.688	-24.688	0.000	0.000	0.000	0.000
54	A	463	VAL	0	-0.008	0.000	11.934	-2.190	-2.190	0.000	0.000	0.000	0.000
55	A	464	ALA	0	0.010	0.002	11.076	-1.474	-1.474	0.000	0.000	0.000	0.000
56	A	465	ARG	1	0.830	0.896	7.681	28.543	28.543	0.000	0.000	0.000	0.000
57	A	466	CYS	0	-0.016	-0.004	7.414	-4.218	-4.218	0.000	0.000	0.000	0.000
58	A	467	VAL	0	-0.020	-0.008	6.574	-1.922	-1.922	0.000	0.000	0.000	0.000
59	A	468	ASP	-1	-0.781	-0.857	6.198	-33.824	-33.824	0.000	0.000	0.000	0.000
60	A	469	GLN	0	-0.086	-0.042	3.147	2.935	4.383	0.072	-0.428	-1.092	-0.002
61	A	470	SER	0	-0.027	-0.029	2.432	-8.789	-6.455	1.328	-2.160	-1.502	-0.031
62	A	471	LYS	1	0.828	0.919	2.941	29.471	31.199	0.722	-0.823	-1.627	0.008
63	A	472	ARG	1	0.797	0.879	5.091	21.165	21.202	-0.001	-0.008	-0.028	0.000
64	A	473	LEU	0	0.039	0.050	8.331	-1.231	-1.231	0.000	0.000	0.000	0.000
65	A	474	ILE	0	-0.006	-0.015	10.780	1.151	1.151	0.000	0.000	0.000	0.000
66	A	475	ILE	0	0.023	0.024	13.726	-0.117	-0.117	0.000	0.000	0.000	0.000
67	A	476	VAL	0	-0.007	-0.007	16.966	0.527	0.527	0.000	0.000	0.000	0.000
68	A	477	MET	0	-0.005	0.002	19.723	0.276	0.276	0.000	0.000	0.000	0.000
69	A	478	THR	0	-0.004	-0.027	22.800	0.373	0.373	0.000	0.000	0.000	0.000
70	A	479	PRO	0	0.051	0.016	25.717	-0.086	-0.086	0.000	0.000	0.000	0.000
71	A	480	ASN	0	-0.012	-0.021	27.159	0.199	0.199	0.000	0.000	0.000	0.000
72	A	481	TYR	0	0.022	0.027	18.741	-0.078	-0.078	0.000	0.000	0.000	0.000
73	A	482	VAL	0	-0.024	-0.014	24.659	-0.145	-0.145	0.000	0.000	0.000	0.000
74	A	483	VAL	0	-0.045	-0.018	26.898	0.107	0.107	0.000	0.000	0.000	0.000
75	A	484	ARG	1	0.861	0.919	25.897	10.167	10.167	0.000	0.000	0.000	0.000
76	A	485	ARG	1	0.821	0.891	25.104	9.480	9.480	0.000	0.000	0.000	0.000
77	A	486	GLY	0	0.046	0.022	21.781	-0.305	-0.305	0.000	0.000	0.000	0.000
78	A	487	TRP	0	-0.007	-0.003	19.115	-0.752	-0.752	0.000	0.000	0.000	0.000
79	A	488	SER	0	-0.017	-0.031	19.560	-0.294	-0.294	0.000	0.000	0.000	0.000
80	A	489	ILE	0	0.024	0.012	16.770	0.077	0.077	0.000	0.000	0.000	0.000
81	A	490	PHE	0	-0.008	-0.016	13.425	-0.379	-0.379	0.000	0.000	0.000	0.000
82	A	491	GLU	-1	-0.808	-0.892	17.179	-13.049	-13.049	0.000	0.000	0.000	0.000
83	A	492	LEU	0	-0.059	-0.025	20.381	0.293	0.293	0.000	0.000	0.000	0.000
84	A	493	GLU	-1	-0.790	-0.889	15.539	-18.075	-18.075	0.000	0.000	0.000	0.000
85	A	494	THR	0	0.026	0.007	17.854	-0.108	-0.108	0.000	0.000	0.000	0.000
86	A	495	ARG	1	0.788	0.856	9.363	26.055	26.055	0.000	0.000	0.000	0.000
87	A	496	LEU	0	-0.011	-0.002	11.795	-0.435	-0.435	0.000	0.000	0.000	0.000
88	A	497	ARG	1	0.869	0.932	14.300	12.673	12.673	0.000	0.000	0.000	0.000
89	A	498	ASN	0	-0.068	-0.048	15.715	0.750	0.750	0.000	0.000	0.000	0.000
90	A	499	MET	0	-0.021	0.028	10.007	0.313	0.313	0.000	0.000	0.000	0.000
91	A	500	LEU	0	-0.033	-0.011	12.808	0.141	0.141	0.000	0.000	0.000	0.000
92	A	501	VAL	0	0.030	0.023	14.945	0.521	0.521	0.000	0.000	0.000	0.000
93	A	502	THR	0	-0.100	-0.080	14.683	0.340	0.340	0.000	0.000	0.000	0.000
94	A	503	GLY	0	-0.043	-0.026	13.720	0.030	0.030	0.000	0.000	0.000	0.000
95	A	504	GLU	-1	-0.879	-0.921	9.289	-22.251	-22.251	0.000	0.000	0.000	0.000
96	A	505	ILE	0	-0.019	-0.009	7.148	-1.642	-1.642	0.000	0.000	0.000	0.000
97	A	506	LYS	1	0.792	0.897	9.311	17.055	17.055	0.000	0.000	0.000	0.000
98	A	507	VAL	0	0.032	0.008	11.006	-0.792	-0.792	0.000	0.000	0.000	0.000
99	A	508	ILE	0	-0.033	-0.023	12.789	0.930	0.930	0.000	0.000	0.000	0.000
100	A	509	LEU	0	0.011	0.005	15.487	-0.212	-0.212	0.000	0.000	0.000	0.000
101	A	510	ILE	0	0.004	-0.016	17.548	0.511	0.511	0.000	0.000	0.000	0.000
102	A	511	GLU	-1	-0.826	-0.911	20.691	-10.224	-10.224	0.000	0.000	0.000	0.000
103	A	512	CYS	0	-0.081	-0.030	23.391	0.093	0.093	0.000	0.000	0.000	0.000
104	A	513	SER	0	0.060	0.042	26.126	0.369	0.369	0.000	0.000	0.000	0.000
105	A	514	GLU	-1	-0.974	-0.988	28.839	-8.722	-8.722	0.000	0.000	0.000	0.000
106	A	515	LEU	0	-0.017	0.000	27.813	0.268	0.268	0.000	0.000	0.000	0.000
107	A	516	ARG	1	1.011	0.997	30.973	8.063	8.063	0.000	0.000	0.000	0.000
108	A	517	GLY	0	0.003	0.004	34.262	-0.056	-0.056	0.000	0.000	0.000	0.000
109	A	518	ILE	0	-0.016	-0.025	34.333	-0.202	-0.202	0.000	0.000	0.000	0.000
110	A	519	MET	0	0.043	0.022	34.095	-0.107	-0.107	0.000	0.000	0.000	0.000
111	A	520	ASN	0	0.058	0.032	30.388	-0.264	-0.264	0.000	0.000	0.000	0.000
112	A	521	TYR	0	-0.011	-0.008	29.499	-0.231	-0.231	0.000	0.000	0.000	0.000
113	A	522	GLN	0	0.036	0.004	29.725	-0.321	-0.321	0.000	0.000	0.000	0.000
114	A	523	GLU	-1	-0.804	-0.849	27.758	-9.768	-9.768	0.000	0.000	0.000	0.000
115	A	524	VAL	0	0.009	-0.003	24.551	-0.376	-0.376	0.000	0.000	0.000	0.000
116	A	525	GLU	-1	-0.905	-0.953	24.998	-10.131	-10.131	0.000	0.000	0.000	0.000
117	A	526	ALA	0	0.003	-0.001	25.952	-0.194	-0.194	0.000	0.000	0.000	0.000
118	A	527	LEU	0	-0.015	-0.003	19.894	-0.320	-0.320	0.000	0.000	0.000	0.000
119	A	528	LYS	1	0.852	0.912	21.325	9.935	9.935	0.000	0.000	0.000	0.000
120	A	529	HIS	0	-0.026	-0.002	21.523	-0.440	-0.440	0.000	0.000	0.000	0.000
121	A	530	THR	0	-0.079	-0.027	19.683	0.095	0.095	0.000	0.000	0.000	0.000
122	A	531	ILE	0	-0.037	-0.022	15.757	-0.656	-0.656	0.000	0.000	0.000	0.000
123	A	532	LYS	1	0.928	0.987	16.169	13.811	13.811	0.000	0.000	0.000	0.000
124	A	533	LEU	0	-0.042	-0.017	11.811	0.469	0.469	0.000	0.000	0.000	0.000
125	A	534	LEU	0	0.027	0.016	14.919	-0.558	-0.558	0.000	0.000	0.000	0.000
126	A	535	THR	0	-0.072	-0.035	16.199	0.702	0.702	0.000	0.000	0.000	0.000
127	A	536	VAL	0	0.053	0.027	18.551	-0.270	-0.270	0.000	0.000	0.000	0.000
128	A	537	ILE	0	-0.050	-0.023	18.386	0.399	0.399	0.000	0.000	0.000	0.000
129	A	538	LYS	1	0.865	0.930	22.358	9.768	9.768	0.000	0.000	0.000	0.000
130	A	539	TRP	0	-0.013	-0.016	24.156	0.194	0.194	0.000	0.000	0.000	0.000
131	A	540	HIS	0	0.010	-0.005	26.097	0.268	0.268	0.000	0.000	0.000	0.000
132	A	541	GLY	0	0.067	0.027	29.259	0.235	0.235	0.000	0.000	0.000	0.000
133	A	542	PRO	0	0.068	0.025	29.165	-0.209	-0.209	0.000	0.000	0.000	0.000
134	A	543	LYS	1	0.924	0.966	30.016	7.952	7.952	0.000	0.000	0.000	0.000
135	A	544	CYS	0	-0.068	-0.025	26.404	0.084	0.084	0.000	0.000	0.000	0.000
136	A	545	ASN	0	0.111	0.054	25.843	-0.519	-0.519	0.000	0.000	0.000	0.000
137	A	546	LYS	1	0.935	0.994	26.580	8.301	8.301	0.000	0.000	0.000	0.000
138	A	547	LEU	0	0.079	0.024	24.946	-0.110	-0.110	0.000	0.000	0.000	0.000
139	A	548	ASN	0	-0.007	-0.006	25.119	0.203	0.203	0.000	0.000	0.000	0.000
140	A	549	SER	0	0.017	0.038	25.954	0.290	0.290	0.000	0.000	0.000	0.000
141	A	550	LYS	1	0.968	0.946	25.664	8.689	8.689	0.000	0.000	0.000	0.000
142	A	551	PHE	0	-0.004	0.012	21.286	-0.122	-0.122	0.000	0.000	0.000	0.000
143	A	552	TRP	0	0.027	0.002	19.841	-0.539	-0.539	0.000	0.000	0.000	0.000
144	A	553	LYS	1	0.905	0.965	20.532	11.358	11.358	0.000	0.000	0.000	0.000
145	A	554	ARG	1	0.800	0.887	20.339	11.479	11.479	0.000	0.000	0.000	0.000
146	A	555	LEU	0	0.046	0.015	16.044	-0.314	-0.314	0.000	0.000	0.000	0.000
147	A	556	GLN	0	0.055	0.030	16.239	-0.100	-0.100	0.000	0.000	0.000	0.000
148	A	557	TYR	0	-0.050	-0.021	15.574	-0.528	-0.528	0.000	0.000	0.000	0.000
149	A	558	GLU	-1	-0.739	-0.833	15.351	-13.777	-13.777	0.000	0.000	0.000	0.000
150	A	559	MET	0	0.011	0.045	10.586	-0.882	-0.882	0.000	0.000	0.000	0.000
151	A	560	PRO	0	-0.036	-0.008	7.582	0.263	0.263	0.000	0.000	0.000	0.000
152	A	561	PHE	0	0.055	0.039	9.367	1.003	1.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:403:LYS)