FMO DATABASE

FMODB ID: K3883

Calculation Name: 2BA2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BA2

Chain ID: A

ChEMBL ID:

UniProt ID: P75103

Base Structure: X-ray

Registration Date: 2023-03-13

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	-363854.99452
FMO2-HF: Nuclear repulsion	331449.668412
FMO2-HF: Total energy	-32405.326107
FMO2-MP2: Total energy	-32501.034122

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:5:GLY)

Summations of interaction energy for fragment #1(A:5:GLY)

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.
-19.109	-23.191	15.803	-6.17	-5.55	0.024

Interaction energy analysis for fragmet #1(A:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.021

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	7	ARG	1	0.900	0.950	1.955	-19.914	-24.705	13.846	-4.862	-4.192	0.033
4	A	8	TYR	0	0.003	0.007	2.452	0.453	1.162	1.957	-1.308	-1.358	-0.009
5	A	9	VAL	0	0.015	0.019	5.590	-0.394	-0.394	0.000	0.000	0.000	0.000
6	A	10	THR	0	0.010	-0.013	6.971	0.127	0.127	0.000	0.000	0.000	0.000
7	A	11	HIS	0	0.079	0.019	9.031	0.111	0.111	0.000	0.000	0.000	0.000
8	A	12	LYS	1	0.898	0.946	12.472	0.488	0.488	0.000	0.000	0.000	0.000
9	A	13	GLN	0	0.054	0.048	9.405	-0.092	-0.092	0.000	0.000	0.000	0.000
10	A	14	LEU	0	0.054	0.033	13.243	0.067	0.067	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.809	-0.913	14.717	-0.341	-0.341	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.938	-0.957	16.380	-0.371	-0.371	0.000	0.000	0.000	0.000
13	A	17	LYS	1	0.790	0.869	14.512	0.473	0.473	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.046	0.016	18.602	0.034	0.034	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.907	0.969	20.870	0.258	0.258	0.000	0.000	0.000	0.000
16	A	20	ASN	0	-0.060	-0.020	21.153	0.022	0.022	0.000	0.000	0.000	0.000
17	A	21	PHE	0	-0.029	-0.008	21.002	0.015	0.015	0.000	0.000	0.000	0.000
18	A	22	VAL	0	0.018	0.024	24.897	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.033	-0.051	26.760	0.005	0.005	0.000	0.000	0.000	0.000
20	A	24	LYS	1	0.957	0.947	27.386	0.084	0.084	0.000	0.000	0.000	0.000
21	A	25	THR	0	0.028	0.013	30.781	0.008	0.008	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.729	-0.817	29.886	-0.106	-0.106	0.000	0.000	0.000	0.000
23	A	27	PHE	0	0.009	0.000	32.461	0.006	0.006	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.777	0.884	34.234	0.065	0.065	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.870	-0.924	36.704	-0.069	-0.069	0.000	0.000	0.000	0.000
26	A	30	PHE	0	0.025	0.012	37.103	0.004	0.004	0.000	0.000	0.000	0.000
27	A	31	GLN	0	-0.001	-0.003	37.056	0.001	0.001	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.022	-0.004	40.238	0.003	0.003	0.000	0.000	0.000	0.000
29	A	33	VAL	0	0.080	0.044	42.366	0.003	0.003	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.022	0.007	41.561	0.003	0.003	0.000	0.000	0.000	0.000
31	A	35	MET	0	-0.023	-0.019	43.752	0.003	0.003	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.910	-0.961	45.911	-0.040	-0.040	0.000	0.000	0.000	0.000
33	A	37	SER	0	-0.021	-0.027	46.956	0.002	0.002	0.000	0.000	0.000	0.000
34	A	38	PHE	0	-0.038	-0.026	45.587	0.002	0.002	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.024	0.003	50.210	0.002	0.002	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.005	0.000	52.199	0.001	0.001	0.000	0.000	0.000	0.000
37	A	41	GLN	0	0.012	0.002	52.049	0.001	0.001	0.000	0.000	0.000	0.000
38	A	42	ASN	0	-0.021	-0.013	52.938	0.002	0.002	0.000	0.000	0.000	0.000
39	A	43	GLN	0	0.017	0.017	56.137	0.001	0.001	0.000	0.000	0.000	0.000
40	A	44	ASN	0	-0.043	-0.030	56.170	0.001	0.001	0.000	0.000	0.000	0.000
41	A	45	ILE	0	-0.019	-0.012	55.905	0.001	0.001	0.000	0.000	0.000	0.000
42	A	46	ASP	-1	-0.925	-0.959	59.922	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.040	0.026	62.028	0.001	0.001	0.000	0.000	0.000	0.000
44	A	48	GLN	0	-0.025	-0.016	61.584	0.001	0.001	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.001	0.002	64.070	0.001	0.001	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.949	-0.972	65.698	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	51	GLN	0	0.039	0.016	67.448	0.000	0.000	0.000	0.000	0.000	0.000
48	A	52	ILE	0	-0.036	-0.020	66.125	0.001	0.001	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.789	0.886	69.885	0.012	0.012	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.869	-0.939	71.678	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	55	LEU	0	0.008	0.002	71.487	0.001	0.001	0.000	0.000	0.000	0.000
52	A	56	GLN	0	0.011	0.012	70.806	0.001	0.001	0.000	0.000	0.000	0.000
53	A	57	VAL	0	-0.065	-0.023	75.723	0.001	0.001	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.801	-0.895	78.172	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	59	GLN	0	-0.021	0.001	76.624	0.001	0.001	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.937	0.970	79.963	0.008	0.008	0.000	0.000	0.000	0.000
57	A	61	ALA	0	-0.012	-0.003	81.742	0.000	0.000	0.000	0.000	0.000	0.000
58	A	62	GLN	0	-0.003	-0.015	81.628	0.000	0.000	0.000	0.000	0.000	0.000
59	A	63	GLY	0	0.022	0.013	83.906	0.000	0.000	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.952	0.964	85.341	0.008	0.008	0.000	0.000	0.000	0.000
61	A	65	THR	0	-0.026	-0.014	87.785	0.000	0.000	0.000	0.000	0.000	0.000
62	A	66	LEU	0	0.012	0.003	86.173	0.000	0.000	0.000	0.000	0.000	0.000
63	A	67	GLN	0	-0.018	-0.012	88.120	0.000	0.000	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.004	-0.002	91.319	0.000	0.000	0.000	0.000	0.000	0.000
65	A	69	ILE	0	0.004	0.007	91.718	0.000	0.000	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.007	-0.005	91.670	0.000	0.000	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.915	-0.956	95.300	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	72	ALA	0	-0.041	-0.017	97.565	0.000	0.000	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.001	-0.006	96.317	0.000	0.000	0.000	0.000	0.000	0.000
70	A	74	GLN	0	0.037	0.036	99.440	0.000	0.000	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.009	0.000	101.194	0.000	0.000	0.000	0.000	0.000	0.000
72	A	76	ILE	0	-0.055	-0.038	101.466	0.000	0.000	0.000	0.000	0.000	0.000
73	A	77	ASN	0	0.016	0.004	102.299	0.000	0.000	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.945	0.975	103.581	0.005	0.005	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.883	0.942	106.833	0.006	0.006	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.006	0.013	106.376	0.000	0.000	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.854	-0.934	107.794	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	82	ASN	0	-0.120	-0.061	110.899	0.000	0.000	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.048	-0.020	112.256	0.000	0.000	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.958	-0.973	111.120	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	85	SER	0	-0.088	-0.033	114.719	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLY)