FMO DATABASE

FMODB ID: 947Q2

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-624221.262655
FMO2-HF: Nuclear repulsion	581064.792853
FMO2-HF: Total energy	-43156.469802
FMO2-MP2: Total energy	-43282.396174

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.
-5.989	-3.056	2.175	-1.858	-3.251	0

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 : 0.013 / q_NPA : -0.008

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	0.036	-0.008	3.808	-1.998	-0.708	0.003	-0.526	-0.767	0.002
4	A	3	ASP	-1	-0.844	-0.915	6.092	0.408	0.408	0.000	0.000	0.000	0.000
5	A	4	LEU	0	0.022	0.009	2.000	-0.130	-0.272	1.975	-0.661	-1.173	-0.001
6	A	5	GLN	0	-0.032	-0.028	3.245	-3.641	-1.856	0.197	-0.671	-1.311	-0.001
7	A	6	LEU	0	-0.030	-0.007	5.715	0.126	0.126	0.000	0.000	0.000	0.000
8	A	7	TYR	0	0.071	0.026	7.833	0.021	0.021	0.000	0.000	0.000	0.000
9	A	8	MET	0	0.011	0.016	6.068	0.061	0.061	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.931	0.969	8.846	-0.208	-0.208	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.844	-0.920	11.306	0.111	0.111	0.000	0.000	0.000	0.000
12	A	11	CYS	0	-0.049	-0.018	11.763	0.022	0.022	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.884	-0.939	11.625	-0.466	-0.466	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.077	-0.044	14.584	0.035	0.035	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.022	-0.013	16.731	0.013	0.013	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.892	-0.954	15.897	-0.299	-0.299	0.000	0.000	0.000	0.000
17	A	16	SER	0	-0.036	0.005	18.890	0.018	0.018	0.000	0.000	0.000	0.000
18	A	17	TRP	0	-0.033	-0.029	20.740	0.012	0.012	0.000	0.000	0.000	0.000
19	A	18	MET	0	-0.018	-0.019	20.123	0.010	0.010	0.000	0.000	0.000	0.000
20	A	19	SER	0	0.015	0.004	22.263	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	20	ALA	0	-0.036	-0.008	24.797	0.005	0.005	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.870	0.923	26.870	0.030	0.030	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.879	-0.950	26.707	-0.092	-0.092	0.000	0.000	0.000	0.000
24	A	23	ALA	0	-0.041	-0.015	29.190	0.002	0.002	0.000	0.000	0.000	0.000
25	A	24	PHE	0	-0.077	-0.040	31.092	0.005	0.005	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.002	-0.004	31.357	0.004	0.004	0.000	0.000	0.000	0.000
27	A	26	ASN	0	0.021	0.006	33.795	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.012	0.017	35.499	0.003	0.003	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.814	-0.896	37.108	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.964	-0.971	37.770	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.872	-0.929	39.468	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.157	-0.087	42.014	0.003	0.003	0.000	0.000	0.000	0.000
33	A	32	ASN	0	-0.027	-0.004	40.442	0.004	0.004	0.000	0.000	0.000	0.000
34	A	33	ALA	0	-0.017	-0.014	42.779	0.003	0.003	0.000	0.000	0.000	0.000
35	A	34	GLY	0	0.059	0.011	44.673	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	GLY	0	-0.007	0.019	48.395	0.001	0.001	0.000	0.000	0.000	0.000
37	A	36	ASN	0	-0.054	-0.027	50.138	0.001	0.001	0.000	0.000	0.000	0.000
38	A	37	VAL	0	0.058	0.005	49.587	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.928	-0.964	49.069	0.004	0.004	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.022	-0.012	46.287	0.001	0.001	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.028	0.014	45.142	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	41	ILE	0	0.007	0.000	44.193	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.822	0.894	41.810	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	43	LYS	1	0.810	0.886	39.540	0.024	0.024	0.000	0.000	0.000	0.000
45	A	44	HIS	0	-0.042	-0.017	39.301	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.762	-0.868	38.784	0.008	0.008	0.000	0.000	0.000	0.000
47	A	46	ASP	-1	-0.867	-0.929	36.711	0.004	0.004	0.000	0.000	0.000	0.000
48	A	47	PHE	0	-0.017	-0.008	34.798	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.835	-0.897	33.715	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.741	0.854	33.368	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	50	ALA	0	-0.060	-0.026	30.543	0.002	0.002	0.000	0.000	0.000	0.000
52	A	51	ILE	0	0.022	0.001	29.163	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	52	ASN	0	0.009	0.013	28.868	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.000	-0.001	27.530	0.002	0.002	0.000	0.000	0.000	0.000
55	A	54	HIS	0	-0.015	-0.001	24.137	0.005	0.005	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.873	-0.935	23.774	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	56	GLN	0	-0.023	-0.011	24.158	0.002	0.002	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.850	0.933	16.881	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	58	ILE	0	0.025	0.001	19.702	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	59	ALA	0	0.034	0.016	19.334	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.021	-0.012	19.175	0.009	0.009	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.026	-0.020	14.234	0.016	0.016	0.000	0.000	0.000	0.000
63	A	62	GLN	0	0.020	0.012	14.828	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.011	-0.009	16.516	0.013	0.013	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.038	-0.019	11.283	0.025	0.025	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.010	0.005	11.539	0.028	0.028	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.879	-0.939	12.352	0.033	0.033	0.000	0.000	0.000	0.000
68	A	67	GLN	0	-0.059	-0.032	13.617	0.042	0.042	0.000	0.000	0.000	0.000
69	A	68	LEU	0	0.016	0.024	7.476	0.052	0.052	0.000	0.000	0.000	0.000
70	A	69	ILE	0	0.024	0.016	10.304	0.124	0.124	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.027	0.024	11.893	0.023	0.023	0.000	0.000	0.000	0.000
72	A	71	GLN	0	-0.059	-0.033	9.776	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	72	ASN	0	-0.038	-0.039	7.352	0.210	0.210	0.000	0.000	0.000	0.000
74	A	73	HIS	0	0.000	0.005	11.209	-0.042	-0.042	0.000	0.000	0.000	0.000
75	A	74	TYR	0	-0.012	0.001	14.813	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	75	ALA	0	0.006	0.006	12.286	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.013	-0.025	13.181	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	77	ASN	0	0.017	0.004	15.208	-0.054	-0.054	0.000	0.000	0.000	0.000
79	A	78	LEU	0	-0.015	0.010	16.974	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.016	-0.010	14.079	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	80	ASP	-1	-0.780	-0.875	17.497	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	81	GLU	-1	-0.820	-0.904	20.023	0.015	0.015	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.932	0.971	20.541	-0.080	-0.080	0.000	0.000	0.000	0.000
84	A	83	ARG	1	0.837	0.896	20.828	0.009	0.009	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.860	0.917	22.764	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	85	GLN	0	0.028	0.017	25.669	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	86	VAL	0	-0.045	-0.020	24.123	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.028	-0.023	25.712	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	88	GLU	-1	-0.820	-0.894	28.401	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	89	ARG	1	0.910	0.953	27.417	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	90	TRP	0	-0.035	-0.019	30.449	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	ARG	1	0.896	0.931	32.261	0.009	0.009	0.000	0.000	0.000	0.000
93	A	92	HIS	0	0.032	0.027	34.546	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	93	LEU	0	0.008	0.001	33.994	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.916	0.959	35.229	0.031	0.031	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.891	-0.947	37.405	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.006	0.018	40.081	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	LEU	0	-0.083	-0.047	37.093	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	ILE	0	-0.006	-0.019	39.574	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.797	-0.889	43.068	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.895	0.941	44.859	0.003	0.003	0.000	0.000	0.000	0.000
102	A	101	ARG	1	0.908	0.948	43.705	0.021	0.021	0.000	0.000	0.000	0.000
103	A	102	SER	0	0.006	0.006	46.768	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	103	ARG	1	0.940	0.954	49.241	0.004	0.004	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.113	-0.037	48.683	0.001	0.001	0.000	0.000	0.000	0.000
106	A	105	GLY	0	-0.004	0.003	51.941	0.001	0.001	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.989	-0.969	53.839	-0.010	-0.010	0.000	0.000	0.000	0.000

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