FMO DATABASE

FMODB ID: 7GY8K

Calculation Name: 1S7M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S7M

Chain ID: A

ChEMBL ID:

UniProt ID: Q48152

Base Structure: X-ray

Registration Date: 2023-03-13

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	158
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1065288.021081
FMO2-HF: Nuclear repulsion	1008468.876375
FMO2-HF: Total energy	-56819.144707
FMO2-MP2: Total energy	-56987.706955

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:548:GLY)

Summations of interaction energy for fragment #1(A:548:GLY)

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.
-2.284	-0.879	0.34	-0.756	-0.989	0

Interaction energy analysis for fragmet #1(A:548:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / 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	550	LYS	1	0.834	0.908	3.730	-0.430	0.370	-0.001	-0.483	-0.315
4	A	551	THR	0	0.016	-0.007	6.487	0.466	0.466	0.000	0.000	0.000
5	A	552	GLU	-1	-0.852	-0.897	9.982	-0.903	-0.903	0.000	0.000	0.000
6	A	553	ILE	0	0.024	0.001	13.062	0.076	0.076	0.000	0.000	0.000
7	A	554	ASN	0	-0.021	-0.013	16.729	0.015	0.015	0.000	0.000	0.000
8	A	555	LYS	1	0.871	0.910	19.608	0.189	0.189	0.000	0.000	0.000
9	A	556	ASP	-1	-0.751	-0.839	21.814	-0.144	-0.144	0.000	0.000	0.000
10	A	557	GLY	0	0.017	0.007	20.730	0.021	0.021	0.000	0.000	0.000
11	A	558	LEU	0	-0.024	0.001	14.385	-0.034	-0.034	0.000	0.000	0.000
12	A	559	THR	0	0.010	-0.015	12.463	0.069	0.069	0.000	0.000	0.000
13	A	560	ILE	0	0.017	0.014	9.294	-0.082	-0.082	0.000	0.000	0.000
14	A	561	THR	0	-0.033	-0.006	7.803	0.139	0.139	0.000	0.000	0.000
15	A	562	PRO	0	0.034	0.017	6.610	-0.479	-0.479	0.000	0.000	0.000
16	A	563	ALA	0	0.028	0.011	2.767	-1.138	-0.693	0.341	-0.300	-0.487
17	A	564	ASN	0	-0.028	-0.004	3.868	-0.189	-0.029	0.000	0.027	-0.187
18	A	565	GLY	0	0.034	0.018	6.462	-0.015	-0.015	0.000	0.000	0.000
19	A	566	ALA	0	0.024	0.002	8.240	0.150	0.150	0.000	0.000	0.000
20	A	567	GLY	0	0.027	0.023	11.499	0.077	0.077	0.000	0.000	0.000
21	A	568	ALA	0	0.021	0.004	13.769	-0.035	-0.035	0.000	0.000	0.000
22	A	569	ASN	0	-0.005	-0.017	17.458	0.000	0.000	0.000	0.000	0.000
23	A	570	ASN	0	-0.003	0.001	14.978	-0.015	-0.015	0.000	0.000	0.000
24	A	571	ALA	0	0.041	0.029	15.660	0.000	0.000	0.000	0.000	0.000
25	A	572	ASN	0	-0.036	-0.017	11.047	0.065	0.065	0.000	0.000	0.000
26	A	573	THR	0	-0.082	-0.050	12.043	-0.026	-0.026	0.000	0.000	0.000
27	A	574	ILE	0	0.003	0.022	12.469	0.048	0.048	0.000	0.000	0.000
28	A	575	SER	0	-0.022	-0.019	14.300	-0.063	-0.063	0.000	0.000	0.000
29	A	576	VAL	0	0.030	0.014	16.977	0.038	0.038	0.000	0.000	0.000
30	A	577	THR	0	-0.039	-0.025	19.623	-0.025	-0.025	0.000	0.000	0.000
31	A	578	LYS	1	0.809	0.873	22.193	0.150	0.150	0.000	0.000	0.000
32	A	579	ASP	-1	-0.848	-0.904	23.889	-0.116	-0.116	0.000	0.000	0.000
33	A	580	GLY	0	0.013	0.020	24.514	0.011	0.011	0.000	0.000	0.000
34	A	581	ILE	0	-0.022	-0.011	20.864	-0.014	-0.014	0.000	0.000	0.000
35	A	582	SER	0	-0.012	0.002	16.988	0.023	0.023	0.000	0.000	0.000
36	A	583	ALA	0	0.037	-0.001	17.913	-0.002	-0.002	0.000	0.000	0.000
37	A	584	GLY	0	-0.016	0.005	14.747	0.037	0.037	0.000	0.000	0.000
38	A	585	GLY	0	0.014	0.000	14.996	0.041	0.041	0.000	0.000	0.000
39	A	586	GLN	0	-0.057	-0.021	13.048	0.040	0.040	0.000	0.000	0.000
40	A	587	SER	0	-0.015	-0.019	18.255	-0.021	-0.021	0.000	0.000	0.000
41	A	588	VAL	0	0.028	0.020	20.591	0.016	0.016	0.000	0.000	0.000
42	A	589	LYS	1	0.910	0.942	19.971	-0.174	-0.174	0.000	0.000	0.000
43	A	590	ASN	0	-0.026	-0.017	23.378	-0.005	-0.005	0.000	0.000	0.000
44	A	591	VAL	0	0.033	0.032	26.014	-0.007	-0.007	0.000	0.000	0.000
45	A	592	VAL	0	-0.015	-0.020	28.249	0.004	0.004	0.000	0.000	0.000
46	A	593	SER	0	0.033	-0.005	32.044	-0.004	-0.004	0.000	0.000	0.000
47	A	594	GLY	0	0.009	0.010	34.415	-0.004	-0.004	0.000	0.000	0.000
48	A	595	LEU	0	-0.024	-0.004	37.111	-0.001	-0.001	0.000	0.000	0.000
49	A	596	LYS	1	0.834	0.916	39.538	-0.018	-0.018	0.000	0.000	0.000
50	A	597	LYS	1	0.769	0.892	38.154	-0.038	-0.038	0.000	0.000	0.000
51	A	598	PHE	0	0.015	0.004	43.913	-0.001	-0.001	0.000	0.000	0.000
52	A	599	GLY	0	0.114	0.043	47.741	0.002	0.002	0.000	0.000	0.000
53	A	600	ASP	-1	-0.926	-0.956	43.426	0.036	0.036	0.000	0.000	0.000
54	A	601	ALA	0	0.020	0.000	45.678	-0.002	-0.002	0.000	0.000	0.000
55	A	602	ASN	0	-0.042	-0.040	43.748	0.000	0.000	0.000	0.000	0.000
56	A	603	PHE	0	0.023	0.025	46.410	-0.001	-0.001	0.000	0.000	0.000
57	A	604	ASP	-1	-0.814	-0.910	48.381	0.012	0.012	0.000	0.000	0.000
58	A	605	PRO	0	-0.021	-0.028	51.270	-0.001	-0.001	0.000	0.000	0.000
59	A	606	LEU	0	-0.016	0.004	54.461	-0.001	-0.001	0.000	0.000	0.000
60	A	607	THR	0	-0.001	0.006	49.553	-0.001	-0.001	0.000	0.000	0.000
61	A	608	SER	0	0.015	0.013	52.093	-0.001	-0.001	0.000	0.000	0.000
62	A	609	SER	0	0.020	0.015	53.034	-0.001	-0.001	0.000	0.000	0.000
63	A	610	ALA	0	0.069	0.024	55.202	0.001	0.001	0.000	0.000	0.000
64	A	611	ASP	-1	-0.819	-0.880	53.454	0.014	0.014	0.000	0.000	0.000
65	A	612	ASN	0	0.038	0.005	48.629	0.002	0.002	0.000	0.000	0.000
66	A	613	LEU	0	0.022	0.011	52.393	0.001	0.001	0.000	0.000	0.000
67	A	614	THR	0	-0.038	-0.036	54.565	0.001	0.001	0.000	0.000	0.000
68	A	615	LYS	1	0.846	0.911	51.494	-0.014	-0.014	0.000	0.000	0.000
69	A	616	GLN	0	-0.046	-0.011	48.873	0.002	0.002	0.000	0.000	0.000
70	A	617	ASN	0	-0.058	-0.037	51.870	0.002	0.002	0.000	0.000	0.000
71	A	618	ASP	-1	-0.824	-0.907	54.144	0.020	0.020	0.000	0.000	0.000
72	A	619	ASP	-1	-0.907	-0.961	53.053	0.027	0.027	0.000	0.000	0.000
73	A	620	ALA	0	0.003	0.013	52.548	0.002	0.002	0.000	0.000	0.000
74	A	621	TYR	0	-0.028	-0.027	50.245	0.001	0.001	0.000	0.000	0.000
75	A	622	LYS	1	0.870	0.961	46.638	-0.031	-0.031	0.000	0.000	0.000
76	A	623	GLY	0	-0.033	-0.019	44.893	0.002	0.002	0.000	0.000	0.000
77	A	624	LEU	0	-0.036	-0.003	43.807	0.003	0.003	0.000	0.000	0.000
78	A	625	THR	0	-0.050	-0.061	40.138	0.000	0.000	0.000	0.000	0.000
79	A	626	ASN	0	-0.004	0.010	42.925	-0.003	-0.003	0.000	0.000	0.000
80	A	627	LEU	0	-0.039	-0.035	41.005	0.000	0.000	0.000	0.000	0.000
81	A	628	ASP	-1	-0.838	-0.908	43.922	0.008	0.008	0.000	0.000	0.000
82	A	629	GLU	-1	-0.799	-0.858	44.495	0.018	0.018	0.000	0.000	0.000
83	A	630	LYS	1	0.794	0.887	46.186	-0.009	-0.009	0.000	0.000	0.000
84	A	631	GLY	0	0.071	0.036	46.911	0.001	0.001	0.000	0.000	0.000
85	A	632	THR	0	0.006	-0.022	47.476	0.000	0.000	0.000	0.000	0.000
86	A	633	ASP	-1	-0.809	-0.866	49.399	0.001	0.001	0.000	0.000	0.000
87	A	634	LYS	1	0.765	0.869	51.272	-0.007	-0.007	0.000	0.000	0.000
88	A	635	GLN	0	-0.118	-0.051	50.653	0.000	0.000	0.000	0.000	0.000
89	A	636	THR	0	0.004	-0.031	44.578	0.000	0.000	0.000	0.000	0.000
90	A	637	PRO	0	-0.023	-0.019	43.328	0.001	0.001	0.000	0.000	0.000
91	A	638	VAL	0	-0.033	-0.007	41.245	-0.001	-0.001	0.000	0.000	0.000
92	A	639	VAL	0	-0.031	-0.015	37.343	0.000	0.000	0.000	0.000	0.000
93	A	640	ALA	0	0.020	0.018	38.465	0.000	0.000	0.000	0.000	0.000
94	A	641	ASP	-1	-0.860	-0.933	37.943	0.002	0.002	0.000	0.000	0.000
95	A	642	ASN	0	-0.089	-0.027	34.815	0.001	0.001	0.000	0.000	0.000
96	A	643	THR	0	-0.006	-0.017	33.409	-0.002	-0.002	0.000	0.000	0.000
97	A	644	ALA	0	-0.041	-0.024	29.603	0.001	0.001	0.000	0.000	0.000
98	A	645	ALA	0	0.045	0.030	31.555	0.004	0.004	0.000	0.000	0.000
99	A	646	THR	0	-0.035	-0.039	30.790	0.006	0.006	0.000	0.000	0.000
100	A	647	VAL	0	0.014	-0.015	29.668	-0.002	-0.002	0.000	0.000	0.000
101	A	648	GLY	0	-0.007	-0.006	32.627	0.000	0.000	0.000	0.000	0.000
102	A	649	ASP	-1	-0.746	-0.834	35.049	0.036	0.036	0.000	0.000	0.000
103	A	650	LEU	0	0.019	0.011	33.241	-0.002	-0.002	0.000	0.000	0.000
104	A	651	ARG	1	0.915	0.956	32.442	-0.076	-0.076	0.000	0.000	0.000
105	A	652	GLY	0	0.053	0.044	38.453	0.000	0.000	0.000	0.000	0.000
106	A	653	LEU	0	-0.026	-0.005	39.052	-0.003	-0.003	0.000	0.000	0.000
107	A	654	GLY	0	0.011	-0.008	42.004	0.002	0.002	0.000	0.000	0.000
108	A	655	TRP	0	-0.061	-0.012	45.365	-0.002	-0.002	0.000	0.000	0.000
109	A	656	VAL	0	0.045	0.027	49.112	0.002	0.002	0.000	0.000	0.000
110	A	657	ILE	0	-0.056	-0.016	52.328	-0.002	-0.002	0.000	0.000	0.000
111	A	658	SER	0	0.029	-0.003	54.934	0.001	0.001	0.000	0.000	0.000
112	A	659	ALA	0	-0.015	-0.004	58.559	-0.001	-0.001	0.000	0.000	0.000
113	A	660	ASP	-1	-0.826	-0.904	62.157	0.015	0.015	0.000	0.000	0.000
114	A	661	LYS	1	0.839	0.904	64.870	-0.015	-0.015	0.000	0.000	0.000
115	A	662	THR	0	0.020	0.019	62.248	0.001	0.001	0.000	0.000	0.000
116	A	663	THR	0	-0.040	-0.038	62.453	-0.001	-0.001	0.000	0.000	0.000
117	A	664	GLY	0	-0.007	0.004	64.183	0.001	0.001	0.000	0.000	0.000
118	A	665	GLY	0	-0.001	0.001	66.219	0.000	0.000	0.000	0.000	0.000
119	A	666	SER	0	-0.045	-0.025	67.193	0.000	0.000	0.000	0.000	0.000
120	A	667	THR	0	-0.011	-0.004	64.217	-0.001	-0.001	0.000	0.000	0.000
121	A	668	GLU	-1	-0.915	-0.942	61.893	0.018	0.018	0.000	0.000	0.000
122	A	669	TYR	0	-0.107	-0.077	55.030	0.000	0.000	0.000	0.000	0.000
123	A	670	HIS	0	0.015	-0.005	56.605	0.000	0.000	0.000	0.000	0.000
124	A	671	ASP	-1	-0.783	-0.859	52.099	0.031	0.031	0.000	0.000	0.000
125	A	672	GLN	0	-0.032	-0.018	47.794	0.001	0.001	0.000	0.000	0.000
126	A	673	VAL	0	-0.041	-0.017	47.689	0.001	0.001	0.000	0.000	0.000
127	A	674	ARG	1	0.855	0.908	42.523	-0.039	-0.039	0.000	0.000	0.000
128	A	675	ASN	0	0.003	-0.018	37.966	-0.003	-0.003	0.000	0.000	0.000
129	A	676	ALA	0	-0.062	-0.031	40.434	0.002	0.002	0.000	0.000	0.000
130	A	677	ASN	0	0.016	0.040	42.522	0.001	0.001	0.000	0.000	0.000
131	A	678	GLU	-1	-0.840	-0.897	46.132	0.029	0.029	0.000	0.000	0.000
132	A	679	VAL	0	0.037	0.015	49.032	0.000	0.000	0.000	0.000	0.000
133	A	680	LYS	1	0.780	0.869	52.335	-0.029	-0.029	0.000	0.000	0.000
134	A	681	PHE	0	0.049	0.020	55.302	0.000	0.000	0.000	0.000	0.000
135	A	682	LYS	1	0.924	0.955	58.729	-0.022	-0.022	0.000	0.000	0.000
136	A	683	SER	0	0.060	0.032	61.410	-0.001	-0.001	0.000	0.000	0.000
137	A	684	GLY	0	-0.008	0.003	64.983	0.001	0.001	0.000	0.000	0.000
138	A	685	ASN	0	-0.024	-0.021	67.777	0.000	0.000	0.000	0.000	0.000
139	A	686	GLY	0	0.042	0.029	71.553	0.000	0.000	0.000	0.000	0.000
140	A	687	ILE	0	-0.021	0.002	67.536	-0.001	-0.001	0.000	0.000	0.000
141	A	688	ASN	0	-0.037	-0.025	66.621	0.001	0.001	0.000	0.000	0.000
142	A	689	VAL	0	-0.004	-0.013	61.139	-0.001	-0.001	0.000	0.000	0.000
143	A	690	SER	0	-0.021	0.001	60.624	0.001	0.001	0.000	0.000	0.000
144	A	691	GLY	0	0.057	0.017	57.555	0.000	0.000	0.000	0.000	0.000
145	A	692	LYS	1	0.896	0.955	56.019	-0.014	-0.014	0.000	0.000	0.000
146	A	693	THR	0	0.006	0.004	50.387	0.000	0.000	0.000	0.000	0.000
147	A	694	VAL	0	0.009	0.006	53.654	0.000	0.000	0.000	0.000	0.000
148	A	695	ASN	0	0.010	0.000	54.377	0.000	0.000	0.000	0.000	0.000
149	A	696	GLY	0	0.024	0.025	50.506	-0.001	-0.001	0.000	0.000	0.000
150	A	697	ARG	1	0.897	0.945	50.642	-0.007	-0.007	0.000	0.000	0.000
151	A	698	ARG	1	0.910	0.937	46.211	-0.018	-0.018	0.000	0.000	0.000
152	A	699	GLU	-1	-0.836	-0.898	53.465	0.011	0.011	0.000	0.000	0.000
153	A	700	ILE	0	0.000	-0.007	55.464	0.001	0.001	0.000	0.000	0.000
154	A	701	THR	0	-0.031	-0.011	59.238	-0.001	-0.001	0.000	0.000	0.000
155	A	702	PHE	0	0.012	-0.008	61.077	0.001	0.001	0.000	0.000	0.000
156	A	703	GLU	-1	-0.876	-0.919	65.752	0.012	0.012	0.000	0.000	0.000
157	A	704	LEU	0	0.002	-0.006	69.224	0.001	0.001	0.000	0.000	0.000
158	A	705	ALA	0	-0.027	-0.009	71.217	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:548:GLY)