FMO DATABASE

FMODB ID: NN8GQ

Calculation Name: 1S7O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S7O

Chain ID: A

ChEMBL ID:

UniProt ID: P67253

Base Structure: X-ray

Registration Date: 2023-09-23

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	106
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-821843.865908
FMO2-HF: Nuclear repulsion	776658.047131
FMO2-HF: Total energy	-45185.818777
FMO2-MP2: Total energy	-45316.098864

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:7:GLU)

Summations of interaction energy for fragment #1(A:7: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.
74.771	84.154	2.844	-5.392	-6.837	0.036

Interaction energy analysis for fragmet #1(A:7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.964 / q_NPA : -0.996

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

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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	9	THR	0	-0.037	-0.019	3.809	-2.921	-1.434	-0.023	-0.650	-0.814	0.003
4	A	10	ASN	0	0.069	0.020	6.483	-0.727	-0.727	0.000	0.000	0.000	0.000
5	A	11	ARG	1	0.875	0.941	9.589	-25.666	-25.666	0.000	0.000	0.000	0.000
6	A	12	MET	0	-0.012	0.015	5.450	-2.061	-2.061	0.000	0.000	0.000	0.000
7	A	13	ASN	0	0.035	0.014	8.201	-0.414	-0.414	0.000	0.000	0.000	0.000
8	A	14	ALA	0	0.073	0.035	9.954	-1.130	-1.130	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.064	-0.037	10.391	-0.892	-0.892	0.000	0.000	0.000	0.000
10	A	16	PHE	0	-0.002	-0.012	10.559	-0.666	-0.666	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.948	-0.975	12.377	16.558	16.558	0.000	0.000	0.000	0.000
12	A	18	PHE	0	-0.024	-0.006	15.468	-0.940	-0.940	0.000	0.000	0.000	0.000
13	A	19	TYR	0	-0.020	-0.042	14.606	-1.269	-1.269	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.057	0.047	15.331	-0.257	-0.257	0.000	0.000	0.000	0.000
15	A	21	ALA	0	-0.025	-0.015	16.540	-0.258	-0.258	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.074	-0.040	18.638	-0.721	-0.721	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.085	-0.023	13.701	0.133	0.133	0.000	0.000	0.000	0.000
18	A	24	THR	0	-0.033	-0.040	17.894	-0.777	-0.777	0.000	0.000	0.000	0.000
19	A	25	ASP	-1	-0.806	-0.923	17.897	15.053	15.053	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.888	0.925	17.237	-14.012	-14.012	0.000	0.000	0.000	0.000
21	A	27	GLN	0	-0.053	-0.003	14.096	0.613	0.613	0.000	0.000	0.000	0.000
22	A	28	MET	0	0.079	0.056	13.072	2.631	2.631	0.000	0.000	0.000	0.000
23	A	29	ASN	0	0.015	0.020	13.813	0.935	0.935	0.000	0.000	0.000	0.000
24	A	30	TYR	0	0.008	0.009	10.276	0.473	0.473	0.000	0.000	0.000	0.000
25	A	31	ILE	0	0.003	0.003	7.889	0.836	0.836	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.901	-0.948	9.957	17.533	17.533	0.000	0.000	0.000	0.000
27	A	33	LEU	0	0.041	0.020	12.328	-0.104	-0.104	0.000	0.000	0.000	0.000
28	A	34	TYR	0	-0.098	-0.072	2.686	-1.107	1.105	0.229	-0.958	-1.483	-0.007
29	A	35	TYR	0	-0.034	-0.053	5.070	0.007	0.007	0.000	0.000	0.000	0.000
30	A	36	ALA	0	-0.042	-0.022	10.228	-0.715	-0.715	0.000	0.000	0.000	0.000
31	A	37	ASP	-1	-0.965	-0.981	13.189	15.507	15.507	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-1.013	-0.985	9.799	21.574	21.574	0.000	0.000	0.000	0.000
33	A	39	TYR	0	0.023	0.043	10.890	-0.239	-0.239	0.000	0.000	0.000	0.000
34	A	40	SER	0	-0.006	-0.015	7.383	2.623	2.623	0.000	0.000	0.000	0.000
35	A	41	LEU	0	-0.005	-0.039	4.378	-0.737	-0.583	-0.001	-0.007	-0.145	0.000
36	A	42	ALA	0	-0.082	-0.040	8.264	-0.946	-0.946	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.801	-0.885	11.164	18.504	18.504	0.000	0.000	0.000	0.000
38	A	44	ILE	0	0.031	0.024	9.220	-0.535	-0.535	0.000	0.000	0.000	0.000
39	A	45	ALA	0	-0.055	-0.046	12.411	-0.783	-0.783	0.000	0.000	0.000	0.000
40	A	46	ASP	-1	-0.939	-0.975	14.006	16.897	16.897	0.000	0.000	0.000	0.000
41	A	47	GLU	-1	-0.951	-0.968	16.064	15.649	15.649	0.000	0.000	0.000	0.000
42	A	48	PHE	0	-0.064	-0.044	15.161	-0.878	-0.878	0.000	0.000	0.000	0.000
43	A	49	GLY	0	-0.031	0.006	18.195	-0.519	-0.519	0.000	0.000	0.000	0.000
44	A	50	VAL	0	-0.082	-0.027	14.192	-0.221	-0.221	0.000	0.000	0.000	0.000
45	A	51	SER	0	0.006	-0.008	13.781	0.884	0.884	0.000	0.000	0.000	0.000
46	A	52	ARG	1	1.094	1.017	6.059	-32.662	-32.662	0.000	0.000	0.000	0.000
47	A	53	GLN	0	-0.047	-0.015	8.887	0.833	0.833	0.000	0.000	0.000	0.000
48	A	54	ALA	0	0.033	0.025	8.943	2.807	2.807	0.000	0.000	0.000	0.000
49	A	55	VAL	0	0.035	0.025	8.408	1.107	1.107	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.019	-0.008	2.394	-13.152	-9.565	2.611	-2.919	-3.280	0.036
51	A	57	ASP	-1	-0.927	-0.982	5.676	38.894	38.894	0.000	0.000	0.000	0.000
52	A	58	ASN	0	-0.145	-0.073	8.109	0.612	0.612	0.000	0.000	0.000	0.000
53	A	59	ILE	0	0.109	0.050	5.088	-2.016	-1.995	-0.001	-0.003	-0.018	0.000
54	A	60	LYS	1	1.013	1.024	3.574	-69.997	-68.599	0.013	-0.652	-0.760	0.005
55	A	61	ARG	1	0.816	0.897	5.977	-29.689	-29.689	0.000	0.000	0.000	0.000
56	A	62	THR	0	0.023	0.001	9.562	-2.137	-2.137	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.824	-0.923	3.879	61.857	62.381	0.016	-0.203	-0.337	-0.001
58	A	64	LYS	1	0.896	0.947	7.986	-33.476	-33.476	0.000	0.000	0.000	0.000
59	A	65	ILE	0	-0.052	-0.017	9.743	-2.730	-2.730	0.000	0.000	0.000	0.000
60	A	66	LEU	0	0.027	0.019	9.489	-1.797	-1.797	0.000	0.000	0.000	0.000
61	A	67	GLU	-1	-0.802	-0.885	9.392	24.716	24.716	0.000	0.000	0.000	0.000
62	A	68	THR	0	-0.082	-0.037	12.223	-2.334	-2.334	0.000	0.000	0.000	0.000
63	A	69	TYR	0	-0.025	-0.021	15.148	-1.684	-1.684	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.749	-0.856	14.447	16.618	16.618	0.000	0.000	0.000	0.000
65	A	71	MET	0	-0.081	-0.043	15.526	-0.821	-0.821	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.860	0.926	17.897	-16.050	-16.050	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.042	-0.027	19.892	-0.868	-0.868	0.000	0.000	0.000	0.000
68	A	74	HIS	0	-0.022	0.013	19.076	-0.189	-0.189	0.000	0.000	0.000	0.000
69	A	75	MET	0	0.022	0.015	18.943	-0.315	-0.315	0.000	0.000	0.000	0.000
70	A	76	TYR	0	0.018	0.001	14.219	0.187	0.187	0.000	0.000	0.000	0.000
71	A	77	SER	0	-0.037	-0.036	17.314	-0.542	-0.542	0.000	0.000	0.000	0.000
72	A	78	ASP	-1	-0.878	-0.944	18.791	12.521	12.521	0.000	0.000	0.000	0.000
73	A	79	TYR	0	-0.077	-0.034	18.711	-0.404	-0.404	0.000	0.000	0.000	0.000
74	A	80	VAL	0	-0.027	-0.014	17.078	-0.248	-0.248	0.000	0.000	0.000	0.000
75	A	81	VAL	0	0.014	0.002	20.338	-0.523	-0.523	0.000	0.000	0.000	0.000
76	A	82	ARG	1	0.916	0.962	23.535	-12.322	-12.322	0.000	0.000	0.000	0.000
77	A	83	SER	0	0.025	0.020	22.597	-0.489	-0.489	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.950	-0.957	21.926	13.059	13.059	0.000	0.000	0.000	0.000
79	A	85	ILE	0	-0.003	-0.003	25.392	-0.490	-0.490	0.000	0.000	0.000	0.000
80	A	86	PHE	0	-0.030	-0.035	27.168	-0.532	-0.532	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.869	-0.932	25.284	11.090	11.090	0.000	0.000	0.000	0.000
82	A	88	ASP	-1	-0.947	-0.966	28.801	9.935	9.935	0.000	0.000	0.000	0.000
83	A	89	MET	0	-0.105	-0.056	31.222	-0.385	-0.385	0.000	0.000	0.000	0.000
84	A	90	ILE	0	0.017	0.000	30.124	-0.374	-0.374	0.000	0.000	0.000	0.000
85	A	91	ALA	0	-0.034	-0.014	31.897	-0.267	-0.267	0.000	0.000	0.000	0.000
86	A	92	HIS	0	-0.076	-0.031	33.806	-0.346	-0.346	0.000	0.000	0.000	0.000
87	A	93	TYR	0	-0.105	-0.049	36.621	-0.387	-0.387	0.000	0.000	0.000	0.000
88	A	94	PRO	0	0.033	0.005	36.937	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	95	HIS	0	-0.043	-0.035	37.961	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.888	-0.933	40.039	7.226	7.226	0.000	0.000	0.000	0.000
91	A	97	GLU	-1	-0.889	-0.957	39.685	7.251	7.251	0.000	0.000	0.000	0.000
92	A	98	TYR	0	-0.009	-0.006	39.952	0.126	0.126	0.000	0.000	0.000	0.000
93	A	99	LEU	0	-0.021	-0.003	36.145	0.158	0.158	0.000	0.000	0.000	0.000
94	A	100	GLN	0	0.006	0.012	35.463	0.280	0.280	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.893	-0.949	34.995	8.620	8.620	0.000	0.000	0.000	0.000
96	A	102	LYS	1	0.839	0.923	35.582	-7.680	-7.680	0.000	0.000	0.000	0.000
97	A	103	ILE	0	0.038	0.015	30.539	0.213	0.213	0.000	0.000	0.000	0.000
98	A	104	SER	0	-0.011	0.009	30.929	0.489	0.489	0.000	0.000	0.000	0.000
99	A	105	ILE	0	0.001	-0.013	30.999	0.253	0.253	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.019	-0.006	30.018	0.163	0.163	0.000	0.000	0.000	0.000
101	A	107	THR	0	0.072	0.042	25.810	0.457	0.457	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.104	-0.037	26.122	0.446	0.446	0.000	0.000	0.000	0.000
103	A	109	ILE	0	-0.055	-0.040	27.235	0.144	0.144	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.862	-0.946	23.944	11.933	11.933	0.000	0.000	0.000	0.000
105	A	111	ASN	0	-0.098	-0.040	21.937	1.055	1.055	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.913	0.976	23.140	-10.269	-10.269	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLU)