FMO DATABASE

FMODB ID: MV8ZZ

Calculation Name: 2SPC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2SPC

Chain ID: A

ChEMBL ID:

UniProt ID: P13395

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	107
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-624911.729564
FMO2-HF: Nuclear repulsion	581754.610476
FMO2-HF: Total energy	-43157.119088
FMO2-MP2: Total energy	-43282.900356

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:0:GLN)

Summations of interaction energy for fragment #1(A:0:GLN)

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.
-7.777	-5.224	4.955	-2.663	-4.845	0.008

Interaction energy analysis for fragmet #1(A:0:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / 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	2	LEU	0	0.046	0.005	3.865	-1.593	-0.374	-0.003	-0.496	-0.719	0.002
4	A	3	ASP	-1	-0.824	-0.900	6.191	0.616	0.616	0.000	0.000	0.000	0.000
5	A	4	LEU	0	0.016	0.003	2.457	-0.629	0.027	0.383	-0.325	-0.714	0.001
6	A	5	GLN	0	-0.045	-0.037	2.196	-5.952	-5.274	4.575	-1.842	-3.412	0.005
7	A	6	LEU	0	-0.038	-0.009	5.452	0.157	0.157	0.000	0.000	0.000	0.000
8	A	7	TYR	0	0.038	0.005	7.981	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	8	MET	0	0.015	0.014	6.205	0.006	0.006	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.918	0.961	8.963	-0.463	-0.463	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.829	-0.912	11.266	0.251	0.251	0.000	0.000	0.000	0.000
12	A	11	CYS	0	-0.037	-0.009	11.935	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.862	-0.931	11.733	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.055	-0.033	14.806	0.006	0.006	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.019	-0.009	16.888	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.894	-0.953	15.911	-0.138	-0.138	0.000	0.000	0.000	0.000
17	A	16	SER	0	-0.046	0.004	18.935	0.001	0.001	0.000	0.000	0.000	0.000
18	A	17	TRP	0	-0.004	-0.016	20.857	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	18	MET	0	-0.011	-0.009	20.271	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	19	SER	0	0.014	-0.005	22.254	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	20	ALA	0	-0.048	-0.023	24.822	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.856	0.924	26.791	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.872	-0.942	27.075	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.031	-0.017	29.110	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	PHE	0	-0.070	-0.036	30.958	0.002	0.002	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.009	-0.008	31.388	0.001	0.001	0.000	0.000	0.000	0.000
27	A	26	ASN	0	-0.031	-0.006	33.733	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	27	ALA	0	0.009	0.005	35.229	0.001	0.001	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.813	-0.890	36.839	0.012	0.012	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.925	-0.962	37.577	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.903	-0.945	39.306	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.136	-0.071	41.677	0.001	0.001	0.000	0.000	0.000	0.000
33	A	32	ASN	0	-0.027	0.004	40.726	0.002	0.002	0.000	0.000	0.000	0.000
34	A	33	ALA	0	-0.015	-0.006	42.969	0.003	0.003	0.000	0.000	0.000	0.000
35	A	34	GLY	0	0.042	0.007	44.848	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	35	GLY	0	-0.016	-0.015	48.628	0.001	0.001	0.000	0.000	0.000	0.000
37	A	36	ASN	0	-0.031	-0.005	50.459	0.000	0.000	0.000	0.000	0.000	0.000
38	A	37	VAL	0	0.062	0.014	49.572	0.001	0.001	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.918	-0.948	48.914	0.026	0.026	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.008	-0.010	46.552	0.002	0.002	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.027	-0.007	44.982	0.001	0.001	0.000	0.000	0.000	0.000
42	A	41	ILE	0	0.003	0.000	44.057	0.000	0.000	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.820	0.900	41.494	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.808	0.876	39.507	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	44	HIS	0	-0.038	-0.014	39.169	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.766	-0.862	38.578	0.041	0.041	0.000	0.000	0.000	0.000
47	A	46	ASP	-1	-0.897	-0.948	36.484	0.043	0.043	0.000	0.000	0.000	0.000
48	A	47	PHE	0	-0.002	-0.004	34.715	0.003	0.003	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.834	-0.903	33.751	0.021	0.021	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.728	0.838	33.198	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	50	ALA	0	-0.031	-0.007	30.476	0.005	0.005	0.000	0.000	0.000	0.000
52	A	51	ILE	0	0.007	0.007	29.046	0.002	0.002	0.000	0.000	0.000	0.000
53	A	52	ASN	0	0.033	0.016	28.485	0.000	0.000	0.000	0.000	0.000	0.000
54	A	53	GLY	0	-0.011	-0.008	27.414	0.005	0.005	0.000	0.000	0.000	0.000
55	A	54	HIS	0	-0.016	0.010	23.969	0.006	0.006	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.886	-0.946	23.578	0.019	0.019	0.000	0.000	0.000	0.000
57	A	56	GLN	0	-0.025	-0.012	23.948	0.008	0.008	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.834	0.924	16.913	-0.136	-0.136	0.000	0.000	0.000	0.000
59	A	58	ILE	0	0.042	0.007	19.497	0.006	0.006	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.032	0.020	19.300	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.031	-0.008	19.360	0.008	0.008	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.033	-0.023	14.231	0.019	0.019	0.000	0.000	0.000	0.000
63	A	62	GLN	0	-0.038	-0.032	14.913	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.021	-0.016	16.261	0.008	0.008	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.018	-0.007	11.448	0.018	0.018	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.006	0.009	11.753	0.024	0.024	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.830	-0.913	12.601	0.069	0.069	0.000	0.000	0.000	0.000
68	A	67	GLN	0	-0.055	-0.022	14.013	0.032	0.032	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.035	0.023	7.458	0.035	0.035	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.010	0.005	10.449	0.096	0.096	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.016	0.009	12.371	0.015	0.015	0.000	0.000	0.000	0.000
72	A	71	GLN	0	-0.055	-0.034	9.840	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	72	ASN	0	-0.030	-0.029	7.577	0.140	0.140	0.000	0.000	0.000	0.000
74	A	73	HIS	0	0.010	0.017	11.456	-0.053	-0.053	0.000	0.000	0.000	0.000
75	A	74	TYR	0	-0.013	0.001	15.121	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	75	ALA	0	0.000	-0.003	12.470	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.022	-0.025	13.429	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	77	ASN	0	0.009	-0.004	15.414	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	78	LEU	0	-0.020	0.007	16.998	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.009	-0.006	14.471	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.748	-0.866	17.848	-0.062	-0.062	0.000	0.000	0.000	0.000
82	A	81	GLU	-1	-0.842	-0.916	20.397	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.918	0.964	20.685	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	83	ARG	1	0.845	0.904	20.930	0.054	0.054	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.841	0.906	22.905	0.006	0.006	0.000	0.000	0.000	0.000
86	A	85	GLN	0	0.063	0.030	26.035	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	86	VAL	0	-0.051	-0.015	24.344	0.000	0.000	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.008	-0.008	25.920	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.798	-0.855	28.854	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.893	0.930	27.867	0.005	0.005	0.000	0.000	0.000	0.000
91	A	90	TRP	0	-0.013	-0.001	30.367	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	ARG	1	0.826	0.887	32.393	0.033	0.033	0.000	0.000	0.000	0.000
93	A	92	HIS	0	0.050	0.031	35.006	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.014	0.008	33.959	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.941	0.972	35.256	0.060	0.060	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.907	-0.960	37.557	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.018	0.019	40.283	0.001	0.001	0.000	0.000	0.000	0.000
98	A	97	LEU	0	-0.061	-0.038	37.423	0.001	0.001	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.046	-0.026	39.815	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.794	-0.892	43.143	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.878	0.927	45.047	0.025	0.025	0.000	0.000	0.000	0.000
102	A	101	ARG	1	0.910	0.954	44.106	0.041	0.041	0.000	0.000	0.000	0.000
103	A	102	SER	0	0.019	-0.001	47.044	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	ARG	1	0.910	0.959	49.563	0.020	0.020	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.065	-0.032	49.043	0.001	0.001	0.000	0.000	0.000	0.000
106	A	105	GLY	0	-0.033	-0.013	52.388	0.001	0.001	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.977	-0.960	53.810	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLN)