FMO DATABASE

FMODB ID: M3RKZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1065322.568514
FMO2-HF: Nuclear repulsion	1008503.790984
FMO2-HF: Total energy	-56818.77753
FMO2-MP2: Total energy	-56987.354252

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.
-2.109	-0.637	0.298	-0.645	-1.124	0.002

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 : 0.024 / q_NPA : -0.002

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	550	LYS	1	0.864	0.928	3.813	0.085	0.784	-0.007	-0.370	-0.322	0.001
4	A	551	THR	0	0.018	-0.007	6.515	0.422	0.422	0.000	0.000	0.000	0.000
5	A	552	GLU	-1	-0.876	-0.916	10.224	-0.764	-0.764	0.000	0.000	0.000	0.000
6	A	553	ILE	0	0.028	0.008	12.814	0.077	0.077	0.000	0.000	0.000	0.000
7	A	554	ASN	0	-0.018	-0.013	16.483	0.020	0.020	0.000	0.000	0.000	0.000
8	A	555	LYS	1	0.884	0.916	19.049	0.172	0.172	0.000	0.000	0.000	0.000
9	A	556	ASP	-1	-0.775	-0.861	21.228	-0.131	-0.131	0.000	0.000	0.000	0.000
10	A	557	GLY	0	0.034	0.013	20.073	0.024	0.024	0.000	0.000	0.000	0.000
11	A	558	LEU	0	-0.011	0.008	14.628	-0.035	-0.035	0.000	0.000	0.000	0.000
12	A	559	THR	0	0.012	-0.012	12.301	0.063	0.063	0.000	0.000	0.000	0.000
13	A	560	ILE	0	-0.002	0.006	9.078	-0.111	-0.111	0.000	0.000	0.000	0.000
14	A	561	THR	0	-0.032	-0.010	7.320	0.168	0.168	0.000	0.000	0.000	0.000
15	A	562	PRO	0	0.049	0.016	6.339	-0.503	-0.503	0.000	0.000	0.000	0.000
16	A	563	ALA	0	-0.002	-0.005	2.921	-1.161	-0.606	0.306	-0.314	-0.546	0.001
17	A	564	ASN	0	-0.022	-0.010	3.687	-0.477	-0.259	-0.001	0.039	-0.256	0.000
18	A	565	GLY	0	0.042	0.029	6.233	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	566	ALA	0	0.017	-0.008	8.118	0.109	0.109	0.000	0.000	0.000	0.000
20	A	567	GLY	0	0.004	0.007	11.185	0.064	0.064	0.000	0.000	0.000	0.000
21	A	568	ALA	0	0.035	0.012	13.279	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	569	ASN	0	0.026	0.005	16.890	0.002	0.002	0.000	0.000	0.000	0.000
23	A	570	ASN	0	-0.006	-0.009	14.757	0.003	0.003	0.000	0.000	0.000	0.000
24	A	571	ALA	0	0.035	0.025	15.693	0.004	0.004	0.000	0.000	0.000	0.000
25	A	572	ASN	0	-0.041	-0.010	11.142	0.043	0.043	0.000	0.000	0.000	0.000
26	A	573	THR	0	-0.074	-0.036	12.041	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	574	ILE	0	-0.007	0.017	12.169	0.053	0.053	0.000	0.000	0.000	0.000
28	A	575	SER	0	-0.040	-0.034	14.046	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	576	VAL	0	0.045	0.040	16.672	0.033	0.033	0.000	0.000	0.000	0.000
30	A	577	THR	0	-0.024	-0.023	18.992	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	578	LYS	1	0.823	0.891	21.530	0.132	0.132	0.000	0.000	0.000	0.000
32	A	579	ASP	-1	-0.878	-0.916	23.491	-0.096	-0.096	0.000	0.000	0.000	0.000
33	A	580	GLY	0	0.008	0.016	24.245	0.011	0.011	0.000	0.000	0.000	0.000
34	A	581	ILE	0	-0.023	-0.027	20.390	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	582	SER	0	0.000	0.020	17.070	0.023	0.023	0.000	0.000	0.000	0.000
36	A	583	ALA	0	0.037	-0.005	17.684	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	584	GLY	0	0.007	0.021	14.632	0.042	0.042	0.000	0.000	0.000	0.000
38	A	585	GLY	0	-0.012	-0.014	15.165	0.044	0.044	0.000	0.000	0.000	0.000
39	A	586	GLN	0	-0.043	-0.018	13.082	0.019	0.019	0.000	0.000	0.000	0.000
40	A	587	SER	0	-0.035	-0.029	18.057	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	588	VAL	0	0.040	0.035	20.115	0.008	0.008	0.000	0.000	0.000	0.000
42	A	589	LYS	1	0.902	0.930	19.901	-0.201	-0.201	0.000	0.000	0.000	0.000
43	A	590	ASN	0	-0.024	-0.015	22.939	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	591	VAL	0	0.035	0.028	25.849	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	592	VAL	0	-0.019	-0.017	27.952	0.004	0.004	0.000	0.000	0.000	0.000
46	A	593	SER	0	0.039	-0.009	31.755	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	594	GLY	0	0.002	0.006	34.129	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	595	LEU	0	-0.039	-0.011	37.008	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	596	LYS	1	0.817	0.896	38.918	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	597	LYS	1	0.825	0.937	37.745	-0.044	-0.044	0.000	0.000	0.000	0.000
51	A	598	PHE	0	0.068	0.029	43.610	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	599	GLY	0	0.070	0.009	47.382	0.002	0.002	0.000	0.000	0.000	0.000
53	A	600	ASP	-1	-0.947	-0.969	42.894	0.038	0.038	0.000	0.000	0.000	0.000
54	A	601	ALA	0	0.026	0.010	45.700	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	602	ASN	0	-0.059	-0.052	43.874	0.000	0.000	0.000	0.000	0.000	0.000
56	A	603	PHE	0	0.024	0.034	46.620	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	604	ASP	-1	-0.834	-0.924	48.448	0.013	0.013	0.000	0.000	0.000	0.000
58	A	605	PRO	0	0.007	-0.018	50.897	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	606	LEU	0	-0.003	0.000	54.102	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	607	THR	0	-0.003	0.010	49.848	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	608	SER	0	0.021	0.005	52.237	0.000	0.000	0.000	0.000	0.000	0.000
62	A	609	SER	0	-0.010	0.004	53.107	0.000	0.000	0.000	0.000	0.000	0.000
63	A	610	ALA	0	0.070	0.014	55.118	0.001	0.001	0.000	0.000	0.000	0.000
64	A	611	ASP	-1	-0.827	-0.883	53.076	0.017	0.017	0.000	0.000	0.000	0.000
65	A	612	ASN	0	0.021	0.000	48.447	0.002	0.002	0.000	0.000	0.000	0.000
66	A	613	LEU	0	0.033	0.015	52.239	0.001	0.001	0.000	0.000	0.000	0.000
67	A	614	THR	0	-0.038	-0.036	54.389	0.001	0.001	0.000	0.000	0.000	0.000
68	A	615	LYS	1	0.848	0.915	51.263	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	616	GLN	0	-0.051	-0.007	48.802	0.002	0.002	0.000	0.000	0.000	0.000
70	A	617	ASN	0	-0.053	-0.045	51.761	0.002	0.002	0.000	0.000	0.000	0.000
71	A	618	ASP	-1	-0.841	-0.900	54.406	0.022	0.022	0.000	0.000	0.000	0.000
72	A	619	ASP	-1	-0.891	-0.958	53.211	0.028	0.028	0.000	0.000	0.000	0.000
73	A	620	ALA	0	-0.016	0.007	52.563	0.002	0.002	0.000	0.000	0.000	0.000
74	A	621	TYR	0	-0.038	-0.033	50.275	0.001	0.001	0.000	0.000	0.000	0.000
75	A	622	LYS	1	0.919	0.993	46.230	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	623	GLY	0	-0.061	-0.027	44.847	0.002	0.002	0.000	0.000	0.000	0.000
77	A	624	LEU	0	-0.041	-0.008	43.709	0.003	0.003	0.000	0.000	0.000	0.000
78	A	625	THR	0	-0.061	-0.070	40.025	0.000	0.000	0.000	0.000	0.000	0.000
79	A	626	ASN	0	-0.023	0.007	42.873	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	627	LEU	0	-0.027	-0.033	40.718	0.001	0.001	0.000	0.000	0.000	0.000
81	A	628	ASP	-1	-0.827	-0.903	43.718	0.012	0.012	0.000	0.000	0.000	0.000
82	A	629	GLU	-1	-0.822	-0.865	43.996	0.020	0.020	0.000	0.000	0.000	0.000
83	A	630	LYS	1	0.799	0.897	45.595	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	631	GLY	0	0.068	0.030	46.567	0.001	0.001	0.000	0.000	0.000	0.000
85	A	632	THR	0	0.009	-0.011	47.243	0.000	0.000	0.000	0.000	0.000	0.000
86	A	633	ASP	-1	-0.805	-0.872	49.079	0.003	0.003	0.000	0.000	0.000	0.000
87	A	634	LYS	1	0.780	0.889	50.778	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	635	GLN	0	-0.086	-0.039	50.563	0.000	0.000	0.000	0.000	0.000	0.000
89	A	636	THR	0	-0.021	-0.030	44.521	0.000	0.000	0.000	0.000	0.000	0.000
90	A	637	PRO	0	-0.044	-0.024	43.167	0.001	0.001	0.000	0.000	0.000	0.000
91	A	638	VAL	0	0.002	-0.001	40.995	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	639	VAL	0	-0.044	-0.017	37.294	0.000	0.000	0.000	0.000	0.000	0.000
93	A	640	ALA	0	0.013	0.009	37.740	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	641	ASP	-1	-0.843	-0.918	37.823	0.009	0.009	0.000	0.000	0.000	0.000
95	A	642	ASN	0	-0.095	-0.036	34.370	0.003	0.003	0.000	0.000	0.000	0.000
96	A	643	THR	0	-0.027	-0.028	33.037	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	644	ALA	0	-0.042	-0.015	29.298	0.002	0.002	0.000	0.000	0.000	0.000
98	A	645	ALA	0	0.062	0.031	31.273	0.002	0.002	0.000	0.000	0.000	0.000
99	A	646	THR	0	-0.036	-0.034	30.540	0.007	0.007	0.000	0.000	0.000	0.000
100	A	647	VAL	0	0.021	-0.014	29.425	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	648	GLY	0	-0.009	-0.011	32.276	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	649	ASP	-1	-0.747	-0.844	34.733	0.042	0.042	0.000	0.000	0.000	0.000
103	A	650	LEU	0	0.020	0.009	33.242	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	651	ARG	1	0.901	0.953	31.924	-0.082	-0.082	0.000	0.000	0.000	0.000
105	A	652	GLY	0	0.042	0.029	38.169	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	653	LEU	0	-0.031	-0.004	39.003	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	654	GLY	0	0.026	-0.002	42.126	0.002	0.002	0.000	0.000	0.000	0.000
108	A	655	TRP	0	-0.047	-0.002	45.505	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	656	VAL	0	0.051	0.021	49.117	0.002	0.002	0.000	0.000	0.000	0.000
110	A	657	ILE	0	-0.060	-0.015	52.290	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	658	SER	0	0.040	0.003	54.803	0.000	0.000	0.000	0.000	0.000	0.000
112	A	659	ALA	0	-0.039	-0.013	58.391	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	660	ASP	-1	-0.824	-0.908	61.910	0.017	0.017	0.000	0.000	0.000	0.000
114	A	661	LYS	1	0.847	0.921	64.651	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	662	THR	0	0.038	0.025	61.912	0.001	0.001	0.000	0.000	0.000	0.000
116	A	663	THR	0	-0.024	-0.029	62.492	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	664	GLY	0	-0.029	-0.007	64.364	0.001	0.001	0.000	0.000	0.000	0.000
118	A	665	GLY	0	0.007	0.003	65.754	0.000	0.000	0.000	0.000	0.000	0.000
119	A	666	SER	0	-0.043	-0.032	66.734	0.000	0.000	0.000	0.000	0.000	0.000
120	A	667	THR	0	0.006	0.004	63.573	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	668	GLU	-1	-0.929	-0.945	61.615	0.019	0.019	0.000	0.000	0.000	0.000
122	A	669	TYR	0	-0.085	-0.052	55.030	0.001	0.001	0.000	0.000	0.000	0.000
123	A	670	HIS	0	0.030	-0.003	56.165	0.000	0.000	0.000	0.000	0.000	0.000
124	A	671	ASP	-1	-0.845	-0.902	51.642	0.034	0.034	0.000	0.000	0.000	0.000
125	A	672	GLN	0	-0.020	-0.018	47.456	0.001	0.001	0.000	0.000	0.000	0.000
126	A	673	VAL	0	-0.033	-0.011	47.467	0.001	0.001	0.000	0.000	0.000	0.000
127	A	674	ARG	1	0.850	0.914	42.255	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	675	ASN	0	-0.010	-0.029	37.989	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	676	ALA	0	-0.055	-0.026	40.466	0.002	0.002	0.000	0.000	0.000	0.000
130	A	677	ASN	0	0.030	0.054	42.563	0.001	0.001	0.000	0.000	0.000	0.000
131	A	678	GLU	-1	-0.873	-0.931	46.084	0.033	0.033	0.000	0.000	0.000	0.000
132	A	679	VAL	0	0.040	0.025	49.000	0.000	0.000	0.000	0.000	0.000	0.000
133	A	680	LYS	1	0.808	0.889	52.388	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	681	PHE	0	0.044	0.019	54.793	0.000	0.000	0.000	0.000	0.000	0.000
135	A	682	LYS	1	0.939	0.961	58.568	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	683	SER	0	0.067	0.046	61.220	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	684	GLY	0	0.002	0.010	64.681	0.001	0.001	0.000	0.000	0.000	0.000
138	A	685	ASN	0	-0.025	-0.027	67.412	0.000	0.000	0.000	0.000	0.000	0.000
139	A	686	GLY	0	0.028	0.022	71.106	0.000	0.000	0.000	0.000	0.000	0.000
140	A	687	ILE	0	-0.027	-0.004	67.128	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	688	ASN	0	-0.041	-0.031	66.540	0.001	0.001	0.000	0.000	0.000	0.000
142	A	689	VAL	0	-0.009	-0.017	60.788	0.000	0.000	0.000	0.000	0.000	0.000
143	A	690	SER	0	-0.004	0.007	60.640	0.001	0.001	0.000	0.000	0.000	0.000
144	A	691	GLY	0	0.047	0.024	57.019	0.000	0.000	0.000	0.000	0.000	0.000
145	A	692	LYS	1	0.932	0.958	55.949	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	693	THR	0	-0.026	-0.010	50.435	0.000	0.000	0.000	0.000	0.000	0.000
147	A	694	VAL	0	0.020	0.010	53.787	0.000	0.000	0.000	0.000	0.000	0.000
148	A	695	ASN	0	0.011	0.004	54.123	0.000	0.000	0.000	0.000	0.000	0.000
149	A	696	GLY	0	0.022	0.018	50.501	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	697	ARG	1	0.902	0.950	50.783	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	698	ARG	1	0.909	0.958	46.200	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	699	GLU	-1	-0.854	-0.928	53.310	0.014	0.014	0.000	0.000	0.000	0.000
153	A	700	ILE	0	-0.003	-0.005	55.429	0.001	0.001	0.000	0.000	0.000	0.000
154	A	701	THR	0	-0.017	-0.013	59.076	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	702	PHE	0	-0.011	-0.021	61.101	0.001	0.001	0.000	0.000	0.000	0.000
156	A	703	GLU	-1	-0.874	-0.921	65.685	0.014	0.014	0.000	0.000	0.000	0.000
157	A	704	LEU	0	-0.012	0.000	69.056	0.001	0.001	0.000	0.000	0.000	0.000
158	A	705	ALA	0	-0.004	0.000	70.816	0.000	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)