FMO DATABASE

FMODB ID: 94GV2

Calculation Name: 3N7C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3N7C

Chain ID: A

ChEMBL ID:

UniProt ID: Q75DJ0

Base Structure: X-ray

Registration Date: 2023-06-21

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	113
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-899497.040901
FMO2-HF: Nuclear repulsion	855156.197027
FMO2-HF: Total energy	-44340.843874
FMO2-MP2: Total energy	-44470.125818

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:503:GLU)

Summations of interaction energy for fragment #1(A:503:GLU)

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.
-320.419	-319.711	42.575	-21.804	-21.477	0.178

Interaction energy analysis for fragmet #1(A:503:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.796 / q_NPA : -0.870

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	505	VAL	0	-0.022	-0.030	3.567	2.985	4.674	0.010	-0.818	-0.881	0.000
4	A	506	LEU	0	0.015	0.016	5.626	-3.362	-3.362	0.000	0.000	0.000	0.000
5	A	507	PHE	0	0.018	-0.004	7.996	-2.996	-2.996	0.000	0.000	0.000	0.000
6	A	508	CYS	0	-0.015	-0.020	8.881	3.680	3.680	0.000	0.000	0.000	0.000
7	A	509	GLU	-1	-0.815	-0.879	11.334	15.135	15.135	0.000	0.000	0.000	0.000
8	A	510	LYS	1	0.818	0.908	14.721	-16.112	-16.112	0.000	0.000	0.000	0.000
9	A	511	ALA	0	-0.039	-0.025	16.327	-0.820	-0.820	0.000	0.000	0.000	0.000
10	A	512	LYS	1	0.943	0.971	18.159	-13.211	-13.211	0.000	0.000	0.000	0.000
11	A	513	LEU	0	0.003	0.021	16.149	0.156	0.156	0.000	0.000	0.000	0.000
12	A	514	LEU	0	-0.032	-0.017	19.377	-0.773	-0.773	0.000	0.000	0.000	0.000
13	A	515	ILE	0	-0.004	0.001	18.961	0.538	0.538	0.000	0.000	0.000	0.000
14	A	516	PHE	0	0.046	0.026	22.936	-0.511	-0.511	0.000	0.000	0.000	0.000
15	A	517	ASP	-1	-0.816	-0.894	26.121	11.719	11.719	0.000	0.000	0.000	0.000
16	A	518	SER	0	0.041	0.000	28.870	-0.165	-0.165	0.000	0.000	0.000	0.000
17	A	519	ASP	-1	-0.833	-0.889	32.048	9.321	9.321	0.000	0.000	0.000	0.000
18	A	520	THR	0	-0.039	-0.019	34.048	-0.251	-0.251	0.000	0.000	0.000	0.000
19	A	521	LYS	1	0.795	0.900	32.763	-9.029	-9.029	0.000	0.000	0.000	0.000
20	A	522	GLY	0	0.052	0.029	31.297	-0.239	-0.239	0.000	0.000	0.000	0.000
21	A	523	TYR	0	-0.058	-0.036	23.386	0.108	0.108	0.000	0.000	0.000	0.000
22	A	524	THR	0	-0.012	-0.020	26.513	0.025	0.025	0.000	0.000	0.000	0.000
23	A	525	SER	0	-0.019	-0.032	24.094	0.659	0.659	0.000	0.000	0.000	0.000
24	A	526	ARG	1	0.854	0.916	20.701	-13.523	-13.523	0.000	0.000	0.000	0.000
25	A	527	GLY	0	0.023	0.012	19.684	0.311	0.311	0.000	0.000	0.000	0.000
26	A	528	VAL	0	-0.049	-0.031	19.309	-0.133	-0.133	0.000	0.000	0.000	0.000
27	A	529	GLY	0	0.057	0.011	15.629	0.038	0.038	0.000	0.000	0.000	0.000
28	A	530	GLU	-1	-0.858	-0.911	12.347	19.086	19.086	0.000	0.000	0.000	0.000
29	A	531	LEU	0	-0.024	-0.020	11.585	2.447	2.447	0.000	0.000	0.000	0.000
30	A	532	LYS	1	0.949	0.952	7.313	-32.381	-32.381	0.000	0.000	0.000	0.000
31	A	533	LEU	0	-0.018	0.009	7.507	1.560	1.560	0.000	0.000	0.000	0.000
32	A	534	LEU	0	-0.041	-0.018	2.440	-6.830	-3.664	2.048	-1.878	-3.336	0.022
33	A	535	ARG	1	0.891	0.943	2.866	-29.173	-27.909	0.102	-0.332	-1.034	-0.002
34	A	536	LYS	1	0.877	0.926	2.498	-41.417	-38.153	3.430	-3.200	-3.494	-0.022
35	A	537	LYS	1	0.931	0.977	2.468	-50.977	-49.940	3.143	-1.157	-3.023	0.013
36	A	538	ASP	-1	-0.792	-0.882	4.358	32.893	33.027	0.000	-0.024	-0.110	0.000
37	A	539	ASP	-1	-0.826	-0.912	6.317	28.211	28.211	0.000	0.000	0.000	0.000
38	A	540	LYS	1	0.795	0.882	5.795	-27.455	-27.455	0.000	0.000	0.000	0.000
39	A	541	GLY	0	0.054	0.028	8.736	-0.548	-0.548	0.000	0.000	0.000	0.000
40	A	542	LYS	1	0.893	0.936	4.757	-40.663	-40.565	-0.001	-0.004	-0.092	0.000
41	A	543	VAL	0	0.021	0.011	5.157	7.150	7.225	-0.001	-0.002	-0.071	0.000
42	A	544	ARG	1	0.747	0.822	1.643	-138.473	-148.611	33.845	-14.387	-9.320	0.167
43	A	545	VAL	0	0.015	0.023	5.822	1.153	1.153	0.000	0.000	0.000	0.000
44	A	546	LEU	0	-0.038	-0.023	4.965	1.083	1.202	-0.001	-0.002	-0.116	0.000
45	A	547	CYS	0	-0.049	-0.007	8.093	-2.393	-2.393	0.000	0.000	0.000	0.000
46	A	548	ARG	1	0.886	0.943	8.491	-30.158	-30.158	0.000	0.000	0.000	0.000
47	A	549	SER	0	-0.009	-0.030	12.383	-1.154	-1.154	0.000	0.000	0.000	0.000
48	A	550	GLU	-1	-0.807	-0.882	16.143	16.739	16.739	0.000	0.000	0.000	0.000
49	A	551	GLY	0	0.024	0.024	18.506	-0.833	-0.833	0.000	0.000	0.000	0.000
50	A	552	MET	0	-0.003	-0.012	19.343	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	553	GLY	0	0.002	0.012	15.104	0.509	0.509	0.000	0.000	0.000	0.000
52	A	554	HIS	0	0.075	0.040	13.968	2.379	2.379	0.000	0.000	0.000	0.000
53	A	555	VAL	0	-0.031	-0.009	10.606	0.861	0.861	0.000	0.000	0.000	0.000
54	A	556	LEU	0	-0.024	0.001	13.153	-1.048	-1.048	0.000	0.000	0.000	0.000
55	A	557	LEU	0	0.021	0.006	11.395	-1.002	-1.002	0.000	0.000	0.000	0.000
56	A	558	ASN	0	0.038	0.007	7.023	8.845	8.845	0.000	0.000	0.000	0.000
57	A	559	THR	0	-0.010	0.012	8.610	-1.781	-1.781	0.000	0.000	0.000	0.000
58	A	560	SER	0	0.030	0.014	7.770	5.290	5.290	0.000	0.000	0.000	0.000
59	A	561	VAL	0	-0.014	0.002	8.645	-2.636	-2.636	0.000	0.000	0.000	0.000
60	A	562	VAL	0	0.022	0.017	10.656	0.085	0.085	0.000	0.000	0.000	0.000
61	A	563	LYS	1	0.912	0.927	13.958	-19.016	-19.016	0.000	0.000	0.000	0.000
62	A	564	SER	0	0.001	0.001	15.721	-0.449	-0.449	0.000	0.000	0.000	0.000
63	A	565	PHE	0	-0.009	0.005	16.654	-0.919	-0.919	0.000	0.000	0.000	0.000
64	A	566	LYS	1	0.977	0.988	18.350	-12.628	-12.628	0.000	0.000	0.000	0.000
65	A	567	TYR	0	0.046	0.035	14.251	-0.105	-0.105	0.000	0.000	0.000	0.000
66	A	568	GLN	0	0.015	0.005	18.060	-0.578	-0.578	0.000	0.000	0.000	0.000
67	A	569	PRO	0	0.045	0.036	21.066	0.320	0.320	0.000	0.000	0.000	0.000
68	A	570	ILE	0	-0.002	0.001	23.408	-0.138	-0.138	0.000	0.000	0.000	0.000
69	A	571	ASP	-1	-0.774	-0.867	26.159	10.495	10.495	0.000	0.000	0.000	0.000
70	A	572	ALA	0	0.038	0.014	27.622	0.373	0.373	0.000	0.000	0.000	0.000
71	A	573	ASP	-1	-0.869	-0.921	29.450	9.669	9.669	0.000	0.000	0.000	0.000
72	A	574	ASN	0	-0.067	-0.066	27.463	0.219	0.219	0.000	0.000	0.000	0.000
73	A	575	GLU	-1	-0.795	-0.909	23.932	12.594	12.594	0.000	0.000	0.000	0.000
74	A	576	ASN	0	-0.034	-0.030	22.430	0.355	0.355	0.000	0.000	0.000	0.000
75	A	577	LEU	0	-0.032	-0.018	22.553	0.490	0.490	0.000	0.000	0.000	0.000
76	A	578	ILE	0	-0.016	-0.001	17.522	-0.393	-0.393	0.000	0.000	0.000	0.000
77	A	579	LYS	1	0.861	0.933	19.759	-12.482	-12.482	0.000	0.000	0.000	0.000
78	A	580	TRP	0	0.005	-0.019	11.103	0.667	0.667	0.000	0.000	0.000	0.000
79	A	581	PRO	0	-0.005	0.000	17.407	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	582	ILE	0	-0.037	-0.021	14.323	1.700	1.700	0.000	0.000	0.000	0.000
81	A	583	ILE	0	0.001	0.002	16.791	-1.054	-1.054	0.000	0.000	0.000	0.000
82	A	584	THR	0	-0.012	-0.030	17.593	1.414	1.414	0.000	0.000	0.000	0.000
83	A	585	ASP	-1	-0.843	-0.915	20.036	13.471	13.471	0.000	0.000	0.000	0.000
84	A	586	GLY	0	-0.016	0.002	21.548	-0.621	-0.621	0.000	0.000	0.000	0.000
85	A	587	LYS	1	0.847	0.918	23.133	-13.815	-13.815	0.000	0.000	0.000	0.000
86	A	588	LEU	0	-0.012	0.002	20.630	0.790	0.790	0.000	0.000	0.000	0.000
87	A	589	GLU	-1	-0.829	-0.905	20.674	14.142	14.142	0.000	0.000	0.000	0.000
88	A	590	THR	0	-0.030	-0.034	20.246	0.494	0.494	0.000	0.000	0.000	0.000
89	A	591	PHE	0	0.013	0.030	15.927	-0.444	-0.444	0.000	0.000	0.000	0.000
90	A	592	ILE	0	0.000	-0.002	19.938	0.010	0.010	0.000	0.000	0.000	0.000
91	A	593	ILE	0	0.020	0.012	14.557	0.224	0.224	0.000	0.000	0.000	0.000
92	A	594	LYS	1	0.926	0.971	18.854	-12.759	-12.759	0.000	0.000	0.000	0.000
93	A	595	VAL	0	0.005	0.005	17.488	0.598	0.598	0.000	0.000	0.000	0.000
94	A	596	LYS	1	0.825	0.884	19.254	-16.201	-16.201	0.000	0.000	0.000	0.000
95	A	597	GLN	0	0.033	0.016	22.513	-0.711	-0.711	0.000	0.000	0.000	0.000
96	A	598	LYS	1	0.818	0.904	22.733	-10.246	-10.246	0.000	0.000	0.000	0.000
97	A	599	ALA	0	0.031	0.017	22.951	0.309	0.309	0.000	0.000	0.000	0.000
98	A	600	ASP	-1	-0.752	-0.864	18.779	15.152	15.152	0.000	0.000	0.000	0.000
99	A	601	GLY	0	0.015	0.011	18.119	0.997	0.997	0.000	0.000	0.000	0.000
100	A	602	ARG	1	0.890	0.928	19.077	-11.658	-11.658	0.000	0.000	0.000	0.000
101	A	603	ARG	1	0.848	0.924	15.808	-15.792	-15.792	0.000	0.000	0.000	0.000
102	A	604	LEU	0	-0.023	0.001	13.221	0.921	0.921	0.000	0.000	0.000	0.000
103	A	605	VAL	0	0.010	-0.004	14.736	0.975	0.975	0.000	0.000	0.000	0.000
104	A	606	GLY	0	0.009	0.012	16.754	0.193	0.193	0.000	0.000	0.000	0.000
105	A	607	ALA	0	0.012	0.004	11.376	0.301	0.301	0.000	0.000	0.000	0.000
106	A	608	VAL	0	-0.018	-0.020	12.042	1.593	1.593	0.000	0.000	0.000	0.000
107	A	609	ALA	0	0.031	0.019	13.279	0.293	0.293	0.000	0.000	0.000	0.000
108	A	610	ASP	-1	-0.873	-0.909	12.072	21.307	21.307	0.000	0.000	0.000	0.000
109	A	611	ALA	0	0.002	-0.011	9.712	0.282	0.282	0.000	0.000	0.000	0.000
110	A	612	GLN	0	-0.045	-0.046	11.587	0.005	0.005	0.000	0.000	0.000	0.000
111	A	613	GLN	0	-0.079	-0.044	14.303	-1.497	-1.497	0.000	0.000	0.000	0.000
112	A	614	ALA	0	-0.006	0.001	12.006	-0.446	-0.446	0.000	0.000	0.000	0.000
113	A	615	MET	0	-0.073	0.003	10.542	-1.659	-1.659	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:503:GLU)