FMO DATABASE

FMODB ID: 76K1K

Calculation Name: 3ERS-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ERS

Chain ID: X

ChEMBL ID:

UniProt ID: P42589

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	112
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-846750.747381
FMO2-HF: Nuclear repulsion	800883.303356
FMO2-HF: Total energy	-45867.444025
FMO2-MP2: Total energy	-45994.35919

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(X:1:MET)

Summations of interaction energy for fragment #1(X:1:MET)

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.
-2.078	0.686	0.091	-1.557	-1.297	0.002

Interaction energy analysis for fragmet #1(X:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.000

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	X	3	THR	0	-0.031	-0.014	3.147	-3.196	-0.505	0.092	-1.543	-1.240	0.002
4	X	4	VAL	0	0.015	0.006	4.467	0.486	0.559	-0.001	-0.014	-0.057	0.000
5	X	5	ALA	0	0.029	0.013	6.971	-0.011	-0.011	0.000	0.000	0.000	0.000
6	X	6	TYR	0	0.040	-0.002	10.486	0.080	0.080	0.000	0.000	0.000	0.000
7	X	7	ALA	0	-0.005	-0.016	13.003	0.086	0.086	0.000	0.000	0.000	0.000
8	X	8	ASP	-1	-0.851	-0.922	8.781	-0.367	-0.367	0.000	0.000	0.000	0.000
9	X	9	PHE	0	0.035	0.013	10.002	0.155	0.155	0.000	0.000	0.000	0.000
10	X	10	ALA	0	-0.019	-0.016	11.530	0.089	0.089	0.000	0.000	0.000	0.000
11	X	11	ARG	1	0.868	0.945	11.715	-0.020	-0.020	0.000	0.000	0.000	0.000
12	X	12	LEU	0	0.005	0.020	9.788	0.076	0.076	0.000	0.000	0.000	0.000
13	X	13	GLU	-1	-0.908	-0.939	14.515	0.002	0.002	0.000	0.000	0.000	0.000
14	X	14	MET	0	0.012	0.010	11.813	0.047	0.047	0.000	0.000	0.000	0.000
15	X	15	ARG	1	0.810	0.872	16.976	-0.052	-0.052	0.000	0.000	0.000	0.000
16	X	16	VAL	0	0.036	0.031	19.939	0.018	0.018	0.000	0.000	0.000	0.000
17	X	17	GLY	0	0.017	0.011	21.965	0.004	0.004	0.000	0.000	0.000	0.000
18	X	18	LYS	1	0.827	0.910	23.900	-0.015	-0.015	0.000	0.000	0.000	0.000
19	X	19	ILE	0	0.014	0.016	23.482	0.007	0.007	0.000	0.000	0.000	0.000
20	X	20	VAL	0	-0.016	-0.021	27.042	-0.008	-0.008	0.000	0.000	0.000	0.000
21	X	21	GLU	-1	-0.934	-0.963	29.388	0.088	0.088	0.000	0.000	0.000	0.000
22	X	22	VAL	0	0.024	0.011	27.786	0.010	0.010	0.000	0.000	0.000	0.000
23	X	23	LYS	1	0.940	0.976	29.321	-0.129	-0.129	0.000	0.000	0.000	0.000
24	X	24	ARG	1	0.955	0.999	28.602	-0.145	-0.145	0.000	0.000	0.000	0.000
25	X	25	HIS	0	-0.120	-0.092	30.633	-0.015	-0.015	0.000	0.000	0.000	0.000
26	X	26	GLU	-1	-0.844	-0.930	33.354	0.106	0.106	0.000	0.000	0.000	0.000
27	X	27	ASN	0	-0.078	-0.048	35.400	-0.003	-0.003	0.000	0.000	0.000	0.000
28	X	28	ALA	0	0.002	0.016	32.172	0.009	0.009	0.000	0.000	0.000	0.000
29	X	29	ASP	-1	-0.865	-0.950	29.253	0.181	0.181	0.000	0.000	0.000	0.000
30	X	30	LYS	1	0.906	0.980	21.623	-0.296	-0.296	0.000	0.000	0.000	0.000
31	X	31	LEU	0	-0.072	-0.061	22.004	0.003	0.003	0.000	0.000	0.000	0.000
32	X	32	TYR	0	-0.032	-0.009	24.903	-0.012	-0.012	0.000	0.000	0.000	0.000
33	X	33	ILE	0	-0.055	-0.019	25.004	0.017	0.017	0.000	0.000	0.000	0.000
34	X	34	VAL	0	0.025	0.015	24.107	-0.013	-0.013	0.000	0.000	0.000	0.000
35	X	35	GLN	0	0.016	0.003	25.587	0.010	0.010	0.000	0.000	0.000	0.000
36	X	36	VAL	0	-0.001	-0.006	22.453	-0.010	-0.010	0.000	0.000	0.000	0.000
37	X	37	ASP	-1	-0.855	-0.918	25.738	0.039	0.039	0.000	0.000	0.000	0.000
38	X	38	VAL	0	-0.012	-0.032	22.941	-0.005	-0.005	0.000	0.000	0.000	0.000
39	X	39	GLY	0	-0.021	-0.010	26.081	-0.009	-0.009	0.000	0.000	0.000	0.000
40	X	40	GLN	0	-0.046	-0.034	29.227	0.001	0.001	0.000	0.000	0.000	0.000
41	X	41	LYS	1	0.956	0.995	24.354	-0.084	-0.084	0.000	0.000	0.000	0.000
42	X	42	THR	0	0.021	0.010	28.112	-0.006	-0.006	0.000	0.000	0.000	0.000
43	X	43	LEU	0	-0.066	-0.024	22.664	0.002	0.002	0.000	0.000	0.000	0.000
44	X	44	GLN	0	0.037	0.025	25.327	-0.014	-0.014	0.000	0.000	0.000	0.000
45	X	45	THR	0	-0.016	-0.022	19.657	0.022	0.022	0.000	0.000	0.000	0.000
46	X	46	VAL	0	-0.023	-0.018	21.259	-0.017	-0.017	0.000	0.000	0.000	0.000
47	X	47	THR	0	0.016	0.021	20.182	0.033	0.033	0.000	0.000	0.000	0.000
48	X	48	SER	0	0.002	-0.019	17.892	-0.015	-0.015	0.000	0.000	0.000	0.000
49	X	49	LEU	0	0.029	-0.007	17.976	-0.002	-0.002	0.000	0.000	0.000	0.000
50	X	50	VAL	0	-0.039	-0.010	21.770	-0.011	-0.011	0.000	0.000	0.000	0.000
51	X	51	PRO	0	0.049	0.050	24.966	-0.011	-0.011	0.000	0.000	0.000	0.000
52	X	52	TYR	0	-0.094	-0.056	21.548	-0.009	-0.009	0.000	0.000	0.000	0.000
53	X	53	TYR	0	0.015	0.012	20.613	-0.014	-0.014	0.000	0.000	0.000	0.000
54	X	54	SER	0	0.097	0.023	25.824	0.007	0.007	0.000	0.000	0.000	0.000
55	X	55	GLU	-1	-0.893	-0.981	28.249	0.112	0.112	0.000	0.000	0.000	0.000
56	X	56	GLU	-1	-0.962	-0.993	30.118	0.055	0.055	0.000	0.000	0.000	0.000
57	X	57	GLU	-1	-0.904	-0.938	27.832	0.072	0.072	0.000	0.000	0.000	0.000
58	X	58	LEU	0	-0.064	-0.033	23.682	-0.006	-0.006	0.000	0.000	0.000	0.000
59	X	59	MET	0	-0.025	0.004	27.328	-0.002	-0.002	0.000	0.000	0.000	0.000
60	X	60	GLY	0	0.000	0.012	29.857	-0.007	-0.007	0.000	0.000	0.000	0.000
61	X	61	LYS	1	0.887	0.963	23.437	-0.068	-0.068	0.000	0.000	0.000	0.000
62	X	62	THR	0	-0.052	-0.034	23.644	0.003	0.003	0.000	0.000	0.000	0.000
63	X	63	VAL	0	0.032	0.022	20.257	0.000	0.000	0.000	0.000	0.000	0.000
64	X	64	VAL	0	0.041	0.018	16.046	-0.019	-0.019	0.000	0.000	0.000	0.000
65	X	65	VAL	0	0.013	0.006	17.258	0.030	0.030	0.000	0.000	0.000	0.000
66	X	66	LEU	0	0.005	0.001	12.256	-0.036	-0.036	0.000	0.000	0.000	0.000
67	X	67	CYS	0	-0.048	-0.040	16.047	0.021	0.021	0.000	0.000	0.000	0.000
68	X	68	ASN	0	0.010	0.009	16.944	0.013	0.013	0.000	0.000	0.000	0.000
69	X	69	LEU	0	0.021	0.022	13.254	0.020	0.020	0.000	0.000	0.000	0.000
70	X	70	GLN	0	-0.008	-0.012	16.636	-0.013	-0.013	0.000	0.000	0.000	0.000
71	X	71	LYS	1	0.937	0.975	19.012	-0.172	-0.172	0.000	0.000	0.000	0.000
72	X	72	ALA	0	0.062	0.043	18.969	0.019	0.019	0.000	0.000	0.000	0.000
73	X	73	LYS	1	0.895	0.951	21.109	-0.242	-0.242	0.000	0.000	0.000	0.000
74	X	74	MET	0	0.056	0.023	20.108	0.019	0.019	0.000	0.000	0.000	0.000
75	X	75	ARG	1	0.945	0.973	23.543	-0.226	-0.226	0.000	0.000	0.000	0.000
76	X	76	GLY	0	-0.005	-0.003	26.707	-0.016	-0.016	0.000	0.000	0.000	0.000
77	X	77	GLU	-1	-0.850	-0.894	25.933	0.159	0.159	0.000	0.000	0.000	0.000
78	X	78	THR	0	-0.045	-0.039	24.471	0.027	0.027	0.000	0.000	0.000	0.000
79	X	79	SER	0	0.025	0.019	19.287	-0.026	-0.026	0.000	0.000	0.000	0.000
80	X	80	GLU	-1	-0.911	-0.975	21.137	0.173	0.173	0.000	0.000	0.000	0.000
81	X	81	CYS	0	-0.022	0.015	18.848	-0.013	-0.013	0.000	0.000	0.000	0.000
82	X	82	MET	0	-0.023	-0.011	14.412	0.011	0.011	0.000	0.000	0.000	0.000
83	X	83	LEU	0	0.037	0.021	16.250	-0.023	-0.023	0.000	0.000	0.000	0.000
84	X	84	LEU	0	-0.006	-0.007	11.983	0.042	0.042	0.000	0.000	0.000	0.000
85	X	85	CYS	0	-0.046	-0.013	12.772	-0.039	-0.039	0.000	0.000	0.000	0.000
86	X	86	ALA	0	-0.017	0.003	11.948	-0.005	-0.005	0.000	0.000	0.000	0.000
87	X	87	GLU	-1	-0.946	-0.983	10.634	0.566	0.566	0.000	0.000	0.000	0.000
88	X	88	THR	0	-0.016	0.004	12.380	-0.014	-0.014	0.000	0.000	0.000	0.000
89	X	89	ASP	-1	-0.889	-0.951	11.669	0.359	0.359	0.000	0.000	0.000	0.000
90	X	90	ASP	-1	-0.925	-0.968	13.013	0.393	0.393	0.000	0.000	0.000	0.000
91	X	91	GLY	0	-0.030	-0.011	14.291	0.010	0.010	0.000	0.000	0.000	0.000
92	X	92	SER	0	-0.127	-0.056	15.122	-0.033	-0.033	0.000	0.000	0.000	0.000
93	X	93	GLU	-1	-0.878	-0.925	17.356	0.107	0.107	0.000	0.000	0.000	0.000
94	X	94	SER	0	0.026	0.001	14.597	0.006	0.006	0.000	0.000	0.000	0.000
95	X	95	VAL	0	-0.017	0.000	16.229	-0.016	-0.016	0.000	0.000	0.000	0.000
96	X	96	LEU	0	-0.041	-0.037	16.463	-0.005	-0.005	0.000	0.000	0.000	0.000
97	X	97	LEU	0	0.013	0.014	12.848	-0.030	-0.030	0.000	0.000	0.000	0.000
98	X	98	THR	0	-0.019	-0.029	17.352	0.023	0.023	0.000	0.000	0.000	0.000
99	X	99	PRO	0	-0.043	-0.008	20.044	-0.023	-0.023	0.000	0.000	0.000	0.000
100	X	100	GLU	-1	-0.901	-0.952	21.876	-0.128	-0.128	0.000	0.000	0.000	0.000
101	X	101	ARG	1	0.960	0.979	23.547	0.102	0.102	0.000	0.000	0.000	0.000
102	X	102	MET	0	0.013	0.000	25.955	0.001	0.001	0.000	0.000	0.000	0.000
103	X	103	MET	0	-0.012	-0.010	24.713	-0.010	-0.010	0.000	0.000	0.000	0.000
104	X	104	PRO	0	0.027	0.009	27.467	0.011	0.011	0.000	0.000	0.000	0.000
105	X	105	ALA	0	-0.009	0.003	26.375	-0.005	-0.005	0.000	0.000	0.000	0.000
106	X	106	GLY	0	0.057	0.019	25.020	-0.003	-0.003	0.000	0.000	0.000	0.000
107	X	107	VAL	0	-0.062	-0.018	23.324	-0.005	-0.005	0.000	0.000	0.000	0.000
108	X	108	ARG	1	0.915	0.957	18.104	0.061	0.061	0.000	0.000	0.000	0.000
109	X	109	VAL	0	0.038	0.017	15.161	-0.013	-0.013	0.000	0.000	0.000	0.000
110	X	110	VAL	0	-0.067	-0.032	17.005	0.013	0.013	0.000	0.000	0.000	0.000
111	X	111	LEU	0	-0.005	-0.004	11.784	-0.017	-0.017	0.000	0.000	0.000	0.000
112	X	112	ASP	-1	-0.947	-0.963	15.890	-0.380	-0.380	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:1:MET)