FMO DATABASE

FMODB ID: 9GL52

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	OptH
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	-1064967.654987
FMO2-HF: Nuclear repulsion	1008149.840617
FMO2-HF: Total energy	-56817.81437
FMO2-MP2: Total energy	-56986.479968

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.
-1.923	-0.481	0.286	-0.627	-1.1	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 : 0.025 / q_NPA : -0.001

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	0.895	0.954	3.813	0.081	0.767	-0.007	-0.366	-0.312	0.001
4	A	551	THR	0	0.023	-0.002	6.515	0.464	0.464	0.000	0.000	0.000	0.000
5	A	552	GLU	-1	-0.921	-0.956	10.224	-0.711	-0.711	0.000	0.000	0.000	0.000
6	A	553	ILE	0	0.046	0.018	12.813	0.074	0.074	0.000	0.000	0.000	0.000
7	A	554	ASN	0	-0.010	0.001	16.482	0.015	0.015	0.000	0.000	0.000	0.000
8	A	555	LYS	1	0.950	0.957	19.049	0.167	0.167	0.000	0.000	0.000	0.000
9	A	556	ASP	-1	-0.847	-0.931	21.134	-0.128	-0.128	0.000	0.000	0.000	0.000
10	A	557	GLY	0	0.014	0.006	20.073	0.023	0.023	0.000	0.000	0.000	0.000
11	A	558	LEU	0	-0.019	0.006	14.710	-0.034	-0.034	0.000	0.000	0.000	0.000
12	A	559	THR	0	0.002	-0.013	12.416	0.063	0.063	0.000	0.000	0.000	0.000
13	A	560	ILE	0	-0.010	0.008	8.892	-0.110	-0.110	0.000	0.000	0.000	0.000
14	A	561	THR	0	-0.046	-0.022	7.271	0.165	0.165	0.000	0.000	0.000	0.000
15	A	562	PRO	0	0.044	0.015	6.339	-0.473	-0.473	0.000	0.000	0.000	0.000
16	A	563	ALA	0	0.003	-0.004	2.914	-1.106	-0.569	0.294	-0.298	-0.533	0.001
17	A	564	ASN	0	-0.019	-0.007	3.688	-0.498	-0.279	-0.001	0.037	-0.255	0.000
18	A	565	GLY	0	0.036	0.025	6.241	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	566	ALA	0	0.018	-0.005	8.118	0.109	0.109	0.000	0.000	0.000	0.000
20	A	567	GLY	0	-0.028	-0.005	11.186	0.067	0.067	0.000	0.000	0.000	0.000
21	A	568	ALA	0	0.047	0.021	13.279	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	569	ASN	0	0.031	0.010	16.891	0.003	0.003	0.000	0.000	0.000	0.000
23	A	570	ASN	0	-0.006	-0.010	14.758	0.004	0.004	0.000	0.000	0.000	0.000
24	A	571	ALA	0	0.041	0.022	15.695	0.006	0.006	0.000	0.000	0.000	0.000
25	A	572	ASN	0	-0.017	-0.009	11.361	0.064	0.064	0.000	0.000	0.000	0.000
26	A	573	THR	0	-0.061	-0.027	12.074	0.009	0.009	0.000	0.000	0.000	0.000
27	A	574	ILE	0	-0.032	0.027	12.204	0.053	0.053	0.000	0.000	0.000	0.000
28	A	575	SER	0	-0.017	-0.032	14.046	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	576	VAL	0	0.052	0.046	16.672	0.031	0.031	0.000	0.000	0.000	0.000
30	A	577	THR	0	-0.028	-0.023	19.048	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	578	LYS	1	0.892	0.955	21.530	0.121	0.121	0.000	0.000	0.000	0.000
32	A	579	ASP	-1	-0.906	-0.941	23.402	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	580	GLY	0	-0.015	-0.002	24.256	0.010	0.010	0.000	0.000	0.000	0.000
34	A	581	ILE	0	-0.025	-0.028	20.374	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	582	SER	0	-0.011	0.012	16.948	0.020	0.020	0.000	0.000	0.000	0.000
36	A	583	ALA	0	0.037	-0.004	17.684	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	584	GLY	0	0.007	0.010	14.620	0.041	0.041	0.000	0.000	0.000	0.000
38	A	585	GLY	0	-0.013	-0.015	15.166	0.042	0.042	0.000	0.000	0.000	0.000
39	A	586	GLN	0	-0.032	-0.011	13.175	0.004	0.004	0.000	0.000	0.000	0.000
40	A	587	SER	0	-0.076	-0.046	18.059	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	588	VAL	0	0.052	0.039	20.115	0.010	0.010	0.000	0.000	0.000	0.000
42	A	589	LYS	1	0.925	0.942	20.405	-0.196	-0.196	0.000	0.000	0.000	0.000
43	A	590	ASN	0	-0.034	-0.019	22.616	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	591	VAL	0	0.041	0.033	25.901	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	592	VAL	0	-0.018	-0.016	28.005	0.003	0.003	0.000	0.000	0.000	0.000
46	A	593	SER	0	0.038	-0.010	31.808	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	594	GLY	0	-0.003	0.005	34.178	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	595	LEU	0	-0.052	-0.014	37.062	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	596	LYS	1	0.845	0.912	38.939	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	597	LYS	1	0.820	0.938	38.211	-0.048	-0.048	0.000	0.000	0.000	0.000
51	A	598	PHE	0	0.056	0.020	43.610	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	599	GLY	0	0.032	0.003	47.382	0.002	0.002	0.000	0.000	0.000	0.000
53	A	600	ASP	-1	-0.926	-0.951	42.670	0.039	0.039	0.000	0.000	0.000	0.000
54	A	601	ALA	0	0.001	-0.004	45.747	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	602	ASN	0	-0.060	-0.053	43.930	0.000	0.000	0.000	0.000	0.000	0.000
56	A	603	PHE	0	0.032	0.038	46.672	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	604	ASP	-1	-0.847	-0.926	48.500	0.015	0.015	0.000	0.000	0.000	0.000
58	A	605	PRO	0	0.001	-0.029	50.950	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	606	LEU	0	-0.014	-0.006	54.155	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	607	THR	0	-0.029	-0.011	49.913	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	608	SER	0	0.021	0.004	52.130	0.000	0.000	0.000	0.000	0.000	0.000
62	A	609	SER	0	-0.030	-0.001	53.168	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	610	ALA	0	0.071	0.015	55.172	0.001	0.001	0.000	0.000	0.000	0.000
64	A	611	ASP	-1	-0.836	-0.898	53.290	0.018	0.018	0.000	0.000	0.000	0.000
65	A	612	ASN	0	0.019	-0.001	48.573	0.001	0.001	0.000	0.000	0.000	0.000
66	A	613	LEU	0	0.029	0.012	52.239	0.001	0.001	0.000	0.000	0.000	0.000
67	A	614	THR	0	-0.033	-0.029	54.415	0.001	0.001	0.000	0.000	0.000	0.000
68	A	615	LYS	1	0.867	0.927	51.128	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	616	GLN	0	-0.032	0.000	48.993	0.002	0.002	0.000	0.000	0.000	0.000
70	A	617	ASN	0	-0.081	-0.057	51.761	0.002	0.002	0.000	0.000	0.000	0.000
71	A	618	ASP	-1	-0.841	-0.894	54.404	0.023	0.023	0.000	0.000	0.000	0.000
72	A	619	ASP	-1	-0.904	-0.960	53.223	0.028	0.028	0.000	0.000	0.000	0.000
73	A	620	ALA	0	-0.011	0.004	52.563	0.002	0.002	0.000	0.000	0.000	0.000
74	A	621	TYR	0	-0.020	-0.023	50.243	0.001	0.001	0.000	0.000	0.000	0.000
75	A	622	LYS	1	0.985	1.005	46.688	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	623	GLY	0	-0.080	-0.034	44.846	0.002	0.002	0.000	0.000	0.000	0.000
77	A	624	LEU	0	-0.032	-0.006	43.709	0.003	0.003	0.000	0.000	0.000	0.000
78	A	625	THR	0	-0.058	-0.067	40.053	0.000	0.000	0.000	0.000	0.000	0.000
79	A	626	ASN	0	-0.014	0.012	42.873	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	627	LEU	0	-0.026	-0.030	40.691	0.001	0.001	0.000	0.000	0.000	0.000
81	A	628	ASP	-1	-0.919	-0.948	43.718	0.016	0.016	0.000	0.000	0.000	0.000
82	A	629	GLU	-1	-0.851	-0.903	43.973	0.022	0.022	0.000	0.000	0.000	0.000
83	A	630	LYS	1	0.868	0.956	45.648	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	631	GLY	0	0.067	0.030	46.618	0.001	0.001	0.000	0.000	0.000	0.000
85	A	632	THR	0	0.013	-0.011	47.296	0.000	0.000	0.000	0.000	0.000	0.000
86	A	633	ASP	-1	-0.797	-0.867	49.355	0.005	0.005	0.000	0.000	0.000	0.000
87	A	634	LYS	1	0.870	0.951	50.845	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	635	GLN	0	-0.076	-0.042	50.646	0.001	0.001	0.000	0.000	0.000	0.000
89	A	636	THR	0	-0.060	-0.046	44.540	0.000	0.000	0.000	0.000	0.000	0.000
90	A	637	PRO	0	-0.041	-0.027	43.206	0.001	0.001	0.000	0.000	0.000	0.000
91	A	638	VAL	0	0.010	0.005	40.986	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	639	VAL	0	-0.034	-0.011	37.370	0.000	0.000	0.000	0.000	0.000	0.000
93	A	640	ALA	0	-0.002	0.000	37.692	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	641	ASP	-1	-0.832	-0.920	37.823	0.012	0.012	0.000	0.000	0.000	0.000
95	A	642	ASN	0	-0.100	-0.042	34.330	0.004	0.004	0.000	0.000	0.000	0.000
96	A	643	THR	0	-0.031	-0.021	33.026	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	644	ALA	0	-0.039	-0.015	29.295	0.002	0.002	0.000	0.000	0.000	0.000
98	A	645	ALA	0	0.072	0.037	31.273	0.002	0.002	0.000	0.000	0.000	0.000
99	A	646	THR	0	-0.030	-0.018	30.698	0.007	0.007	0.000	0.000	0.000	0.000
100	A	647	VAL	0	0.018	-0.011	29.468	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	648	GLY	0	-0.020	-0.020	32.276	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	649	ASP	-1	-0.736	-0.852	34.733	0.044	0.044	0.000	0.000	0.000	0.000
103	A	650	LEU	0	0.020	-0.004	33.548	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	651	ARG	1	0.890	0.948	31.766	-0.083	-0.083	0.000	0.000	0.000	0.000
105	A	652	GLY	0	0.026	0.016	38.169	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	653	LEU	0	-0.015	0.014	38.540	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	654	GLY	0	0.028	-0.002	42.128	0.002	0.002	0.000	0.000	0.000	0.000
108	A	655	TRP	0	-0.042	0.002	45.507	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	656	VAL	0	0.052	0.024	49.119	0.002	0.002	0.000	0.000	0.000	0.000
110	A	657	ILE	0	-0.064	-0.017	52.292	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	658	SER	0	0.043	0.005	54.805	0.001	0.001	0.000	0.000	0.000	0.000
112	A	659	ALA	0	-0.051	-0.022	58.393	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	660	ASP	-1	-0.857	-0.922	61.912	0.017	0.017	0.000	0.000	0.000	0.000
114	A	661	LYS	1	0.879	0.932	64.602	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	662	THR	0	0.041	0.025	61.906	0.001	0.001	0.000	0.000	0.000	0.000
116	A	663	THR	0	-0.030	-0.031	62.682	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	664	GLY	0	-0.030	-0.007	64.366	0.001	0.001	0.000	0.000	0.000	0.000
118	A	665	GLY	0	0.008	0.003	65.754	0.000	0.000	0.000	0.000	0.000	0.000
119	A	666	SER	0	-0.065	-0.040	66.734	0.000	0.000	0.000	0.000	0.000	0.000
120	A	667	THR	0	0.035	0.016	63.534	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	668	GLU	-1	-0.930	-0.938	61.575	0.020	0.020	0.000	0.000	0.000	0.000
122	A	669	TYR	0	-0.063	-0.045	55.247	0.001	0.001	0.000	0.000	0.000	0.000
123	A	670	HIS	0	0.031	-0.004	55.911	0.000	0.000	0.000	0.000	0.000	0.000
124	A	671	ASP	-1	-0.849	-0.900	51.605	0.034	0.034	0.000	0.000	0.000	0.000
125	A	672	GLN	0	-0.036	-0.032	47.495	0.001	0.001	0.000	0.000	0.000	0.000
126	A	673	VAL	0	-0.037	-0.008	47.335	0.001	0.001	0.000	0.000	0.000	0.000
127	A	674	ARG	1	0.858	0.903	42.294	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	675	ASN	0	-0.015	-0.030	38.062	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	676	ALA	0	-0.057	-0.028	40.464	0.002	0.002	0.000	0.000	0.000	0.000
130	A	677	ASN	0	0.041	0.065	42.565	0.001	0.001	0.000	0.000	0.000	0.000
131	A	678	GLU	-1	-0.964	-0.987	46.086	0.034	0.034	0.000	0.000	0.000	0.000
132	A	679	VAL	0	0.021	0.017	49.001	0.000	0.000	0.000	0.000	0.000	0.000
133	A	680	LYS	1	0.943	0.969	52.390	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	681	PHE	0	0.029	0.009	54.655	0.000	0.000	0.000	0.000	0.000	0.000
135	A	682	LYS	1	0.930	0.950	58.570	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	683	SER	0	0.078	0.061	61.222	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	684	GLY	0	-0.001	0.012	64.683	0.001	0.001	0.000	0.000	0.000	0.000
138	A	685	ASN	0	-0.016	-0.021	67.414	0.000	0.000	0.000	0.000	0.000	0.000
139	A	686	GLY	0	0.012	0.013	71.108	0.000	0.000	0.000	0.000	0.000	0.000
140	A	687	ILE	0	-0.019	0.001	67.114	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	688	ASN	0	-0.003	-0.020	66.562	0.001	0.001	0.000	0.000	0.000	0.000
142	A	689	VAL	0	-0.017	-0.019	60.836	0.000	0.000	0.000	0.000	0.000	0.000
143	A	690	SER	0	-0.005	0.006	60.650	0.001	0.001	0.000	0.000	0.000	0.000
144	A	691	GLY	0	0.053	0.024	57.020	0.000	0.000	0.000	0.000	0.000	0.000
145	A	692	LYS	1	0.919	0.957	55.943	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	693	THR	0	-0.016	-0.006	50.488	0.000	0.000	0.000	0.000	0.000	0.000
147	A	694	VAL	0	0.038	0.017	53.789	0.000	0.000	0.000	0.000	0.000	0.000
148	A	695	ASN	0	0.005	0.002	54.165	0.000	0.000	0.000	0.000	0.000	0.000
149	A	696	GLY	0	0.017	0.014	50.502	0.000	0.000	0.000	0.000	0.000	0.000
150	A	697	ARG	1	0.965	0.979	50.785	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	698	ARG	1	0.924	0.970	46.386	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	699	GLU	-1	-0.928	-0.967	53.312	0.014	0.014	0.000	0.000	0.000	0.000
153	A	700	ILE	0	-0.006	-0.003	55.626	0.001	0.001	0.000	0.000	0.000	0.000
154	A	701	THR	0	0.001	-0.008	59.078	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	702	PHE	0	-0.028	-0.027	60.952	0.001	0.001	0.000	0.000	0.000	0.000
156	A	703	GLU	-1	-0.916	-0.944	65.687	0.014	0.014	0.000	0.000	0.000	0.000
157	A	704	LEU	0	-0.011	0.001	69.058	0.001	0.001	0.000	0.000	0.000	0.000
158	A	705	ALA	0	-0.012	-0.006	70.856	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)