FMO DATABASE

FMODB ID: Z6LRN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1643766.268155
FMO2-HF: Nuclear repulsion	1579973.530065
FMO2-HF: Total energy	-63792.73809
FMO2-MP2: Total energy	-63977.020937

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.
-1.26	4.978	8.944	-6.806	-8.377	-0.042

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 : 0.851 / q_NPA : 0.888

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	0.029	0.008	2.993	8.486	10.577	0.043	-0.853	-1.281	0.001
4	A	406	ASP	-1	-0.848	-0.916	3.784	-25.711	-25.427	0.007	-0.098	-0.193	0.000
5	A	407	ALA	0	-0.014	-0.032	6.494	1.535	1.535	0.000	0.000	0.000	0.000
6	A	408	TYR	0	0.050	0.041	7.935	-0.368	-0.368	0.000	0.000	0.000	0.000
7	A	409	LEU	0	-0.022	-0.013	9.173	1.497	1.497	0.000	0.000	0.000	0.000
8	A	410	SER	0	0.015	0.002	12.856	0.090	0.090	0.000	0.000	0.000	0.000
9	A	411	TYR	0	-0.027	-0.051	15.213	0.483	0.483	0.000	0.000	0.000	0.000
10	A	412	THR	0	-0.051	-0.036	18.851	0.068	0.068	0.000	0.000	0.000	0.000
11	A	413	LYS	1	0.847	0.919	22.196	13.039	13.039	0.000	0.000	0.000	0.000
12	A	414	VAL	0	0.010	0.013	24.922	0.040	0.040	0.000	0.000	0.000	0.000
13	A	415	ASP	-1	-0.822	-0.870	28.487	-9.761	-9.761	0.000	0.000	0.000	0.000
14	A	423	THR	0	-0.006	-0.016	30.409	0.128	0.128	0.000	0.000	0.000	0.000
15	A	424	GLY	0	0.042	0.014	30.318	-0.197	-0.197	0.000	0.000	0.000	0.000
16	A	425	GLU	-1	-0.883	-0.915	29.816	-9.008	-9.008	0.000	0.000	0.000	0.000
17	A	426	GLU	-1	-0.804	-0.923	26.579	-10.058	-10.058	0.000	0.000	0.000	0.000
18	A	427	GLU	-1	-0.774	-0.879	24.965	-10.685	-10.685	0.000	0.000	0.000	0.000
19	A	428	ARG	1	0.863	0.924	24.655	9.183	9.183	0.000	0.000	0.000	0.000
20	A	429	PHE	0	0.001	-0.016	20.897	-0.407	-0.407	0.000	0.000	0.000	0.000
21	A	430	ALA	0	-0.005	-0.017	20.791	-0.473	-0.473	0.000	0.000	0.000	0.000
22	A	431	LEU	0	-0.030	-0.009	19.834	-0.633	-0.633	0.000	0.000	0.000	0.000
23	A	432	GLU	-1	-0.906	-0.943	21.533	-11.059	-11.059	0.000	0.000	0.000	0.000
24	A	433	ILE	0	-0.053	-0.033	21.464	-0.347	-0.347	0.000	0.000	0.000	0.000
25	A	434	LEU	0	-0.010	-0.004	17.129	-0.194	-0.194	0.000	0.000	0.000	0.000
26	A	435	PRO	0	0.028	0.005	16.486	-0.567	-0.567	0.000	0.000	0.000	0.000
27	A	436	ASP	-1	-0.840	-0.929	17.117	-14.376	-14.376	0.000	0.000	0.000	0.000
28	A	437	MET	0	-0.049	-0.021	19.601	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	438	LEU	0	-0.032	-0.022	13.795	-0.117	-0.117	0.000	0.000	0.000	0.000
30	A	439	GLU	-1	-0.777	-0.863	13.764	-19.504	-19.504	0.000	0.000	0.000	0.000
31	A	440	LYS	1	0.795	0.898	15.787	15.501	15.501	0.000	0.000	0.000	0.000
32	A	441	HIS	0	-0.072	-0.016	19.295	0.743	0.743	0.000	0.000	0.000	0.000
33	A	442	TYR	0	-0.090	-0.068	16.135	0.483	0.483	0.000	0.000	0.000	0.000
34	A	443	GLY	0	0.031	0.036	15.412	-0.300	-0.300	0.000	0.000	0.000	0.000
35	A	444	TYR	0	-0.038	-0.029	10.513	-0.678	-0.678	0.000	0.000	0.000	0.000
36	A	445	LYS	1	0.940	0.974	7.636	34.825	34.825	0.000	0.000	0.000	0.000
37	A	446	LEU	0	-0.013	-0.007	8.187	-2.037	-2.037	0.000	0.000	0.000	0.000
38	A	447	PHE	0	0.010	0.002	8.141	-1.214	-1.214	0.000	0.000	0.000	0.000
39	A	448	ILE	0	0.009	-0.015	10.070	1.332	1.332	0.000	0.000	0.000	0.000
40	A	449	PRO	0	0.032	0.012	13.296	0.156	0.156	0.000	0.000	0.000	0.000
41	A	450	ASP	-1	-0.788	-0.863	15.476	-13.971	-13.971	0.000	0.000	0.000	0.000
42	A	451	ARG	1	0.698	0.817	12.833	21.117	21.117	0.000	0.000	0.000	0.000
43	A	452	ASP	-1	-0.801	-0.875	12.310	-22.976	-22.976	0.000	0.000	0.000	0.000
44	A	453	LEU	0	-0.041	-0.012	13.217	-1.707	-1.707	0.000	0.000	0.000	0.000
45	A	454	ILE	0	0.021	0.023	15.462	1.253	1.253	0.000	0.000	0.000	0.000
46	A	455	PRO	0	-0.010	-0.013	17.548	-0.533	-0.533	0.000	0.000	0.000	0.000
47	A	456	THR	0	0.016	0.007	17.397	0.645	0.645	0.000	0.000	0.000	0.000
48	A	457	GLY	0	-0.017	-0.022	20.291	0.256	0.256	0.000	0.000	0.000	0.000
49	A	458	THR	0	-0.004	-0.005	16.001	0.622	0.622	0.000	0.000	0.000	0.000
50	A	459	TYR	0	-0.006	0.003	16.528	-0.918	-0.918	0.000	0.000	0.000	0.000
51	A	460	ILE	0	0.019	0.013	16.395	-0.712	-0.712	0.000	0.000	0.000	0.000
52	A	461	GLU	-1	-0.810	-0.924	14.619	-18.398	-18.398	0.000	0.000	0.000	0.000
53	A	462	ASP	-1	-0.819	-0.876	12.185	-25.921	-25.921	0.000	0.000	0.000	0.000
54	A	463	VAL	0	-0.009	-0.002	11.457	-2.302	-2.302	0.000	0.000	0.000	0.000
55	A	464	ALA	0	0.007	0.000	10.853	-1.475	-1.475	0.000	0.000	0.000	0.000
56	A	465	ARG	1	0.813	0.877	7.087	30.545	30.545	0.000	0.000	0.000	0.000
57	A	466	CYS	0	-0.001	0.008	6.942	-4.435	-4.435	0.000	0.000	0.000	0.000
58	A	467	VAL	0	-0.014	0.003	6.452	-1.483	-1.483	0.000	0.000	0.000	0.000
59	A	468	ASP	-1	-0.782	-0.858	5.804	-35.154	-35.154	0.000	0.000	0.000	0.000
60	A	469	GLN	0	-0.087	-0.052	2.572	1.895	4.286	0.463	-1.044	-1.809	-0.005
61	A	470	SER	0	-0.051	-0.039	2.045	-11.165	-10.659	5.731	-3.584	-2.653	-0.047
62	A	471	LYS	1	0.808	0.895	2.626	33.632	34.502	2.699	-1.183	-2.387	0.009
63	A	472	ARG	1	0.789	0.870	4.646	21.344	21.440	0.001	-0.044	-0.054	0.000
64	A	473	LEU	0	0.050	0.044	7.702	-1.622	-1.622	0.000	0.000	0.000	0.000
65	A	474	ILE	0	-0.012	-0.005	10.417	1.274	1.274	0.000	0.000	0.000	0.000
66	A	475	ILE	0	0.015	0.005	13.408	-0.224	-0.224	0.000	0.000	0.000	0.000
67	A	476	VAL	0	-0.003	-0.007	16.641	0.641	0.641	0.000	0.000	0.000	0.000
68	A	477	MET	0	0.003	0.010	19.512	0.339	0.339	0.000	0.000	0.000	0.000
69	A	478	THR	0	0.007	-0.010	22.641	0.368	0.368	0.000	0.000	0.000	0.000
70	A	479	PRO	0	0.013	-0.004	25.557	-0.093	-0.093	0.000	0.000	0.000	0.000
71	A	480	ASN	0	-0.021	-0.027	26.624	0.215	0.215	0.000	0.000	0.000	0.000
72	A	481	TYR	0	0.007	0.010	18.374	-0.109	-0.109	0.000	0.000	0.000	0.000
73	A	482	VAL	0	-0.009	-0.003	24.136	-0.155	-0.155	0.000	0.000	0.000	0.000
74	A	483	VAL	0	-0.025	-0.016	26.474	0.032	0.032	0.000	0.000	0.000	0.000
75	A	484	ARG	1	0.791	0.852	25.625	10.147	10.147	0.000	0.000	0.000	0.000
76	A	485	ARG	1	0.830	0.899	24.816	9.547	9.547	0.000	0.000	0.000	0.000
77	A	486	GLY	0	0.058	0.046	21.487	-0.305	-0.305	0.000	0.000	0.000	0.000
78	A	487	TRP	0	0.006	0.008	18.842	-0.823	-0.823	0.000	0.000	0.000	0.000
79	A	488	SER	0	-0.025	-0.040	19.317	-0.288	-0.288	0.000	0.000	0.000	0.000
80	A	489	ILE	0	0.000	0.000	16.401	0.098	0.098	0.000	0.000	0.000	0.000
81	A	490	PHE	0	-0.011	-0.023	12.936	-0.375	-0.375	0.000	0.000	0.000	0.000
82	A	491	GLU	-1	-0.805	-0.888	16.801	-13.039	-13.039	0.000	0.000	0.000	0.000
83	A	492	LEU	0	-0.047	-0.011	20.043	0.342	0.342	0.000	0.000	0.000	0.000
84	A	493	GLU	-1	-0.794	-0.890	15.218	-18.524	-18.524	0.000	0.000	0.000	0.000
85	A	494	THR	0	0.026	0.009	17.562	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	495	ARG	1	0.778	0.846	8.879	26.714	26.714	0.000	0.000	0.000	0.000
87	A	496	LEU	0	-0.021	-0.002	11.667	-0.299	-0.299	0.000	0.000	0.000	0.000
88	A	497	ARG	1	0.846	0.912	14.145	12.845	12.845	0.000	0.000	0.000	0.000
89	A	498	ASN	0	-0.078	-0.049	15.354	0.827	0.827	0.000	0.000	0.000	0.000
90	A	499	MET	0	-0.026	0.004	9.089	0.510	0.510	0.000	0.000	0.000	0.000
91	A	500	LEU	0	-0.018	0.000	12.603	0.146	0.146	0.000	0.000	0.000	0.000
92	A	501	VAL	0	0.048	0.041	14.843	0.547	0.547	0.000	0.000	0.000	0.000
93	A	502	THR	0	-0.064	-0.071	13.589	0.635	0.635	0.000	0.000	0.000	0.000
94	A	503	GLY	0	-0.024	-0.017	13.239	0.569	0.569	0.000	0.000	0.000	0.000
95	A	504	GLU	-1	-0.849	-0.883	8.888	-21.757	-21.757	0.000	0.000	0.000	0.000
96	A	505	ILE	0	-0.018	0.003	7.083	-1.675	-1.675	0.000	0.000	0.000	0.000
97	A	506	LYS	1	0.821	0.906	8.970	17.032	17.032	0.000	0.000	0.000	0.000
98	A	507	VAL	0	0.012	0.001	10.647	-0.843	-0.843	0.000	0.000	0.000	0.000
99	A	508	ILE	0	-0.024	-0.027	12.425	0.822	0.822	0.000	0.000	0.000	0.000
100	A	509	LEU	0	0.032	0.021	15.193	-0.120	-0.120	0.000	0.000	0.000	0.000
101	A	510	ILE	0	-0.005	-0.016	17.315	0.555	0.555	0.000	0.000	0.000	0.000
102	A	511	GLU	-1	-0.814	-0.900	20.430	-10.190	-10.190	0.000	0.000	0.000	0.000
103	A	512	CYS	0	-0.099	-0.041	22.904	0.123	0.123	0.000	0.000	0.000	0.000
104	A	513	SER	0	0.054	0.037	25.662	0.396	0.396	0.000	0.000	0.000	0.000
105	A	514	GLU	-1	-0.895	-0.937	28.448	-9.064	-9.064	0.000	0.000	0.000	0.000
106	A	515	LEU	0	-0.002	0.000	27.484	0.324	0.324	0.000	0.000	0.000	0.000
107	A	516	ARG	1	0.935	0.963	30.639	8.319	8.319	0.000	0.000	0.000	0.000
108	A	517	GLY	0	0.047	0.032	33.430	-0.127	-0.127	0.000	0.000	0.000	0.000
109	A	518	ILE	0	0.004	-0.011	33.844	-0.196	-0.196	0.000	0.000	0.000	0.000
110	A	519	MET	0	0.018	0.009	33.472	-0.116	-0.116	0.000	0.000	0.000	0.000
111	A	520	ASN	0	0.045	0.011	30.160	-0.259	-0.259	0.000	0.000	0.000	0.000
112	A	521	TYR	0	-0.021	-0.005	29.017	-0.222	-0.222	0.000	0.000	0.000	0.000
113	A	522	GLN	0	0.037	0.007	29.163	-0.334	-0.334	0.000	0.000	0.000	0.000
114	A	523	GLU	-1	-0.813	-0.863	27.382	-9.785	-9.785	0.000	0.000	0.000	0.000
115	A	524	VAL	0	0.017	0.007	24.155	-0.383	-0.383	0.000	0.000	0.000	0.000
116	A	525	GLU	-1	-0.867	-0.941	24.388	-10.249	-10.249	0.000	0.000	0.000	0.000
117	A	526	ALA	0	-0.012	-0.006	25.268	-0.223	-0.223	0.000	0.000	0.000	0.000
118	A	527	LEU	0	0.007	0.014	19.158	-0.324	-0.324	0.000	0.000	0.000	0.000
119	A	528	LYS	1	0.804	0.891	20.901	9.974	9.974	0.000	0.000	0.000	0.000
120	A	529	HIS	0	-0.034	-0.024	21.105	-0.474	-0.474	0.000	0.000	0.000	0.000
121	A	530	THR	0	-0.052	-0.016	19.091	0.123	0.123	0.000	0.000	0.000	0.000
122	A	531	ILE	0	-0.040	-0.024	15.418	-0.647	-0.647	0.000	0.000	0.000	0.000
123	A	532	LYS	1	0.855	0.925	15.975	14.284	14.284	0.000	0.000	0.000	0.000
124	A	533	LEU	0	-0.048	-0.015	11.801	0.421	0.421	0.000	0.000	0.000	0.000
125	A	534	LEU	0	0.034	0.026	14.446	-0.685	-0.685	0.000	0.000	0.000	0.000
126	A	535	THR	0	-0.068	-0.039	16.044	0.630	0.630	0.000	0.000	0.000	0.000
127	A	536	VAL	0	0.045	0.022	18.192	-0.233	-0.233	0.000	0.000	0.000	0.000
128	A	537	ILE	0	-0.048	-0.034	18.179	0.324	0.324	0.000	0.000	0.000	0.000
129	A	538	LYS	1	0.854	0.928	22.139	9.382	9.382	0.000	0.000	0.000	0.000
130	A	539	TRP	0	0.029	0.012	23.931	0.176	0.176	0.000	0.000	0.000	0.000
131	A	540	HIS	0	-0.015	-0.014	25.831	0.322	0.322	0.000	0.000	0.000	0.000
132	A	541	GLY	0	0.012	0.006	28.748	0.342	0.342	0.000	0.000	0.000	0.000
133	A	542	PRO	0	0.042	0.002	29.152	-0.155	-0.155	0.000	0.000	0.000	0.000
134	A	543	LYS	1	0.920	0.963	29.823	8.048	8.048	0.000	0.000	0.000	0.000
135	A	544	CYS	0	-0.049	-0.010	25.860	0.068	0.068	0.000	0.000	0.000	0.000
136	A	545	ASN	0	0.099	0.055	25.649	-0.493	-0.493	0.000	0.000	0.000	0.000
137	A	546	LYS	1	0.941	0.997	26.521	8.353	8.353	0.000	0.000	0.000	0.000
138	A	547	LEU	0	0.101	0.034	24.746	-0.156	-0.156	0.000	0.000	0.000	0.000
139	A	548	ASN	0	-0.003	-0.008	24.894	0.292	0.292	0.000	0.000	0.000	0.000
140	A	549	SER	0	0.000	0.013	25.864	0.206	0.206	0.000	0.000	0.000	0.000
141	A	550	LYS	1	0.979	0.961	25.253	8.709	8.709	0.000	0.000	0.000	0.000
142	A	551	PHE	0	0.010	0.022	21.241	-0.144	-0.144	0.000	0.000	0.000	0.000
143	A	552	TRP	0	0.038	0.010	19.679	-0.584	-0.584	0.000	0.000	0.000	0.000
144	A	553	LYS	1	0.885	0.955	20.419	11.458	11.458	0.000	0.000	0.000	0.000
145	A	554	ARG	1	0.778	0.880	20.051	11.607	11.607	0.000	0.000	0.000	0.000
146	A	555	LEU	0	0.041	0.010	15.928	-0.330	-0.330	0.000	0.000	0.000	0.000
147	A	556	GLN	0	0.040	0.024	15.995	-0.068	-0.068	0.000	0.000	0.000	0.000
148	A	557	TYR	0	-0.045	-0.015	15.649	-0.482	-0.482	0.000	0.000	0.000	0.000
149	A	558	GLU	-1	-0.740	-0.834	15.303	-13.739	-13.739	0.000	0.000	0.000	0.000
150	A	559	MET	0	0.018	0.048	10.219	-0.864	-0.864	0.000	0.000	0.000	0.000
151	A	560	PRO	0	-0.016	0.007	7.461	0.323	0.323	0.000	0.000	0.000	0.000
152	A	561	PHE	0	0.030	0.030	9.640	1.155	1.155	0.000	0.000	0.000	0.000

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