FMO DATABASE

FMODB ID: MVM7Z

Calculation Name: 2BPS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BPS

Chain ID: A

ChEMBL ID:

UniProt ID: P71071

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	81
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-558205.487327
FMO2-HF: Nuclear repulsion	525769.562319
FMO2-HF: Total energy	-32435.925008
FMO2-MP2: Total energy	-32530.427422

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:-1:HIS)

Summations of interaction energy for fragment #1(A:-1:HIS)

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.
-5.372	1.161	0.914	-2.911	-4.535	-0.001

Interaction energy analysis for fragmet #1(A:-1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.029

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	1	SER	0	0.001	-0.001	3.881	-2.518	0.003	-0.001	-1.384	-1.135	0.007
4	A	2	TYR	0	-0.058	-0.028	5.282	-0.494	-0.494	0.000	0.000	0.000	0.000
5	A	3	ILE	0	-0.033	-0.008	8.511	0.203	0.203	0.000	0.000	0.000	0.000
6	A	4	ASP	-1	-0.760	-0.835	12.127	-0.247	-0.247	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.009	-0.010	14.888	0.022	0.022	0.000	0.000	0.000	0.000
8	A	6	THR	0	-0.002	-0.017	17.507	0.007	0.007	0.000	0.000	0.000	0.000
9	A	7	ILE	0	-0.047	-0.022	17.156	-0.037	-0.037	0.000	0.000	0.000	0.000
10	A	8	ASP	-1	-0.757	-0.868	21.341	-0.176	-0.176	0.000	0.000	0.000	0.000
11	A	9	LEU	0	0.016	0.008	23.988	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	10	LYS	1	0.838	0.898	26.616	0.219	0.219	0.000	0.000	0.000	0.000
13	A	11	HIS	0	-0.051	-0.004	28.218	0.011	0.011	0.000	0.000	0.000	0.000
14	A	12	TYR	0	0.008	-0.012	25.781	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	13	ASN	0	0.006	0.023	27.955	0.004	0.004	0.000	0.000	0.000	0.000
16	A	14	GLY	0	0.007	0.011	30.546	0.013	0.013	0.000	0.000	0.000	0.000
17	A	15	SER	0	-0.056	-0.029	27.301	0.002	0.002	0.000	0.000	0.000	0.000
18	A	16	VAL	0	-0.009	-0.023	25.045	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	17	PHE	0	-0.015	0.001	18.218	0.016	0.016	0.000	0.000	0.000	0.000
20	A	18	ASP	-1	-0.817	-0.888	19.456	-0.209	-0.209	0.000	0.000	0.000	0.000
21	A	19	LEU	0	-0.031	-0.022	13.368	0.005	0.005	0.000	0.000	0.000	0.000
22	A	20	ARG	1	0.820	0.884	11.142	0.100	0.100	0.000	0.000	0.000	0.000
23	A	21	LEU	0	-0.030	-0.024	9.332	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	22	SER	0	-0.014	-0.021	3.961	0.477	0.945	-0.001	-0.280	-0.187	0.001
25	A	23	ASP	-1	-0.792	-0.918	6.885	-0.305	-0.305	0.000	0.000	0.000	0.000
26	A	24	TYR	0	0.000	-0.018	2.961	-3.989	-0.537	0.917	-1.245	-3.125	-0.009
27	A	25	HIS	0	-0.008	-0.001	5.521	-0.687	-0.687	0.000	0.000	0.000	0.000
28	A	26	PRO	0	0.004	-0.004	7.786	0.160	0.160	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.035	0.015	10.667	0.122	0.122	0.000	0.000	0.000	0.000
30	A	28	LYS	1	0.829	0.884	13.976	1.014	1.014	0.000	0.000	0.000	0.000
31	A	29	LYS	1	0.827	0.914	10.813	0.873	0.873	0.000	0.000	0.000	0.000
32	A	30	VAL	0	0.023	0.009	13.660	0.080	0.080	0.000	0.000	0.000	0.000
33	A	31	ILE	0	-0.003	0.007	15.864	0.079	0.079	0.000	0.000	0.000	0.000
34	A	32	ASP	-1	-0.836	-0.909	14.934	-0.664	-0.664	0.000	0.000	0.000	0.000
35	A	33	ILE	0	-0.007	-0.007	12.577	0.061	0.061	0.000	0.000	0.000	0.000
36	A	34	ALA	0	-0.006	-0.004	17.223	0.057	0.057	0.000	0.000	0.000	0.000
37	A	35	TRP	0	-0.023	-0.038	20.582	0.031	0.031	0.000	0.000	0.000	0.000
38	A	36	GLN	0	-0.090	-0.032	16.948	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	37	ALA	0	-0.026	-0.004	19.546	0.033	0.033	0.000	0.000	0.000	0.000
40	A	38	GLN	0	0.020	0.019	21.541	0.033	0.033	0.000	0.000	0.000	0.000
41	A	39	SER	0	0.010	-0.002	24.875	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	40	VAL	0	-0.040	-0.012	25.049	0.011	0.011	0.000	0.000	0.000	0.000
43	A	41	SER	0	0.005	-0.001	28.145	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	42	MET	0	-0.073	-0.007	28.637	0.007	0.007	0.000	0.000	0.000	0.000
45	A	43	PRO	0	-0.011	0.005	26.610	0.009	0.009	0.000	0.000	0.000	0.000
46	A	44	PRO	0	0.046	0.006	22.709	0.006	0.006	0.000	0.000	0.000	0.000
47	A	45	ARG	1	0.885	0.928	25.334	0.288	0.288	0.000	0.000	0.000	0.000
48	A	46	GLU	-1	-0.858	-0.939	24.081	-0.436	-0.436	0.000	0.000	0.000	0.000
49	A	47	GLY	0	-0.020	-0.010	22.800	0.012	0.012	0.000	0.000	0.000	0.000
50	A	48	HIS	0	-0.035	-0.031	18.686	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	49	TRP	0	0.019	0.017	19.545	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	50	ILE	0	0.019	0.011	18.657	0.032	0.032	0.000	0.000	0.000	0.000
53	A	51	ARG	1	0.776	0.837	21.320	0.242	0.242	0.000	0.000	0.000	0.000
54	A	52	VAL	0	0.027	0.015	19.403	0.009	0.009	0.000	0.000	0.000	0.000
55	A	53	VAL	0	0.019	0.005	22.464	0.022	0.022	0.000	0.000	0.000	0.000
56	A	54	ASN	0	-0.029	-0.033	22.195	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.775	0.862	18.587	0.334	0.334	0.000	0.000	0.000	0.000
58	A	56	ASP	-1	-0.836	-0.874	24.711	-0.258	-0.258	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.964	1.010	19.406	0.476	0.476	0.000	0.000	0.000	0.000
60	A	58	VAL	0	-0.018	-0.004	22.646	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	59	PHE	0	0.000	-0.010	17.145	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	60	SER	0	0.043	0.020	17.586	0.008	0.008	0.000	0.000	0.000	0.000
63	A	61	GLY	0	0.064	0.028	16.504	-0.064	-0.064	0.000	0.000	0.000	0.000
64	A	62	GLU	-1	-0.818	-0.891	13.660	-1.118	-1.118	0.000	0.000	0.000	0.000
65	A	63	CYS	0	-0.052	-0.013	12.415	-0.139	-0.139	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.846	0.922	4.798	2.930	3.022	-0.001	-0.002	-0.088	0.000
67	A	65	LEU	0	0.036	0.023	9.915	0.209	0.209	0.000	0.000	0.000	0.000
68	A	66	SER	0	0.050	-0.001	8.077	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	67	ASP	-1	-0.864	-0.896	8.986	-1.894	-1.894	0.000	0.000	0.000	0.000
70	A	68	CYS	0	-0.099	-0.049	11.632	0.125	0.125	0.000	0.000	0.000	0.000
71	A	69	GLY	0	0.009	0.011	13.684	0.097	0.097	0.000	0.000	0.000	0.000
72	A	70	ILE	0	-0.045	-0.015	14.369	0.089	0.089	0.000	0.000	0.000	0.000
73	A	71	THR	0	-0.037	-0.044	14.082	0.003	0.003	0.000	0.000	0.000	0.000
74	A	72	ASN	0	0.023	0.001	14.252	-0.048	-0.048	0.000	0.000	0.000	0.000
75	A	73	GLY	0	0.014	0.018	17.090	0.024	0.024	0.000	0.000	0.000	0.000
76	A	74	ASP	-1	-0.786	-0.838	18.485	-0.332	-0.332	0.000	0.000	0.000	0.000
77	A	75	ARG	1	0.863	0.915	20.227	0.195	0.195	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.004	0.000	16.621	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	77	GLU	-1	-0.815	-0.899	21.295	-0.239	-0.239	0.000	0.000	0.000	0.000
80	A	78	ILE	0	0.002	0.007	20.696	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	79	LEU	0	-0.034	-0.017	23.534	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:HIS)