FMO DATABASE

FMODB ID: R5MM8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-364835.25164
FMO2-HF: Nuclear repulsion	332430.861828
FMO2-HF: Total energy	-32404.389812
FMO2-MP2: Total energy	-32500.290023

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.
-8.496	-11.324	14.457	-5.702	-5.927	-0.007

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 : 0.032 / q_NPA : -0.004

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	7	ARG	1	0.949	0.985	2.387	-9.072	-12.045	9.412	-2.560	-3.879	0.010
4	A	8	TYR	0	-0.032	-0.014	2.185	-0.008	0.174	5.046	-3.136	-2.092	-0.017
5	A	9	VAL	0	0.057	0.042	4.853	-0.246	-0.283	-0.001	-0.006	0.044	0.000
6	A	10	THR	0	-0.006	-0.004	7.208	0.078	0.078	0.000	0.000	0.000	0.000
7	A	11	HIS	0	0.095	0.023	9.198	0.144	0.144	0.000	0.000	0.000	0.000
8	A	12	LYS	1	1.001	1.009	12.479	0.438	0.438	0.000	0.000	0.000	0.000
9	A	13	GLN	0	0.013	0.001	9.492	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	14	LEU	0	0.062	0.036	13.178	0.071	0.071	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.869	-0.937	14.553	-0.254	-0.254	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-1.020	-1.028	16.677	-0.269	-0.269	0.000	0.000	0.000	0.000
13	A	17	LYS	1	0.843	0.912	14.221	0.392	0.392	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.046	0.012	18.059	0.033	0.033	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.904	0.982	20.336	0.214	0.214	0.000	0.000	0.000	0.000
16	A	20	ASN	0	-0.078	-0.029	20.306	0.023	0.023	0.000	0.000	0.000	0.000
17	A	21	PHE	0	-0.014	0.001	20.255	0.016	0.016	0.000	0.000	0.000	0.000
18	A	22	VAL	0	0.027	0.024	24.679	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.027	-0.016	26.315	0.004	0.004	0.000	0.000	0.000	0.000
20	A	24	LYS	1	0.951	0.933	27.985	0.054	0.054	0.000	0.000	0.000	0.000
21	A	25	THR	0	0.046	0.021	30.627	0.006	0.006	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.740	-0.848	29.309	-0.080	-0.080	0.000	0.000	0.000	0.000
23	A	27	PHE	0	-0.017	-0.002	32.049	0.005	0.005	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.858	0.929	32.299	0.048	0.048	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.877	-0.924	36.222	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	30	PHE	0	0.013	0.010	36.742	0.003	0.003	0.000	0.000	0.000	0.000
27	A	31	GLN	0	-0.014	-0.028	37.180	0.001	0.001	0.000	0.000	0.000	0.000
28	A	32	THR	0	-0.044	-0.024	39.757	0.002	0.002	0.000	0.000	0.000	0.000
29	A	33	VAL	0	0.109	0.060	41.834	0.002	0.002	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.025	0.008	41.100	0.002	0.002	0.000	0.000	0.000	0.000
31	A	35	MET	0	-0.034	-0.030	43.171	0.002	0.002	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.938	-0.969	45.740	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	37	SER	0	-0.022	-0.030	46.626	0.001	0.001	0.000	0.000	0.000	0.000
34	A	38	PHE	0	-0.046	-0.030	45.132	0.001	0.001	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.018	0.005	49.866	0.001	0.001	0.000	0.000	0.000	0.000
36	A	40	VAL	0	0.007	0.006	51.795	0.001	0.001	0.000	0.000	0.000	0.000
37	A	41	GLN	0	0.007	-0.005	51.565	0.000	0.000	0.000	0.000	0.000	0.000
38	A	42	ASN	0	-0.018	-0.010	52.733	0.002	0.002	0.000	0.000	0.000	0.000
39	A	43	GLN	0	0.021	0.021	55.879	0.001	0.001	0.000	0.000	0.000	0.000
40	A	44	ASN	0	-0.029	-0.017	55.936	0.001	0.001	0.000	0.000	0.000	0.000
41	A	45	ILE	0	-0.036	-0.029	55.249	0.001	0.001	0.000	0.000	0.000	0.000
42	A	46	ASP	-1	-0.934	-0.963	59.480	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.045	0.033	61.683	0.001	0.001	0.000	0.000	0.000	0.000
44	A	48	GLN	0	-0.029	-0.021	61.864	0.001	0.001	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.008	0.002	63.705	0.001	0.001	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.943	-0.969	65.246	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	51	GLN	0	0.031	0.006	66.434	0.000	0.000	0.000	0.000	0.000	0.000
48	A	52	ILE	0	-0.038	-0.018	65.739	0.001	0.001	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.931	0.971	69.569	0.006	0.006	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.913	-0.968	71.444	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	55	LEU	0	0.004	0.005	70.985	0.000	0.000	0.000	0.000	0.000	0.000
52	A	56	GLN	0	-0.035	-0.018	70.582	0.000	0.000	0.000	0.000	0.000	0.000
53	A	57	VAL	0	-0.064	-0.030	75.217	0.001	0.001	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.857	-0.935	77.562	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	59	GLN	0	-0.016	0.005	76.507	0.000	0.000	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.949	0.974	79.389	0.004	0.004	0.000	0.000	0.000	0.000
57	A	61	ALA	0	-0.041	-0.021	81.137	0.000	0.000	0.000	0.000	0.000	0.000
58	A	62	GLN	0	0.033	0.004	82.187	0.000	0.000	0.000	0.000	0.000	0.000
59	A	63	GLY	0	0.023	0.022	83.531	0.000	0.000	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.946	0.963	84.930	0.004	0.004	0.000	0.000	0.000	0.000
61	A	65	THR	0	-0.008	0.001	87.333	0.000	0.000	0.000	0.000	0.000	0.000
62	A	66	LEU	0	0.010	0.000	85.614	0.000	0.000	0.000	0.000	0.000	0.000
63	A	67	GLN	0	-0.013	-0.008	87.043	0.000	0.000	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.002	0.008	90.898	0.000	0.000	0.000	0.000	0.000	0.000
65	A	69	ILE	0	0.002	0.009	91.409	0.000	0.000	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.013	-0.016	90.974	0.000	0.000	0.000	0.000	0.000	0.000
67	A	71	GLU	-1	-0.938	-0.964	94.693	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	72	ALA	0	-0.060	-0.031	97.013	0.000	0.000	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.003	-0.019	95.988	0.000	0.000	0.000	0.000	0.000	0.000
70	A	74	GLN	0	0.010	0.020	99.287	0.000	0.000	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.019	0.007	100.984	0.000	0.000	0.000	0.000	0.000	0.000
72	A	76	ILE	0	-0.049	-0.034	101.304	0.000	0.000	0.000	0.000	0.000	0.000
73	A	77	ASN	0	0.042	0.004	101.231	0.000	0.000	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.973	1.016	103.812	0.002	0.002	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.868	0.932	106.519	0.003	0.003	0.000	0.000	0.000	0.000
76	A	80	LEU	0	-0.006	-0.001	105.916	0.000	0.000	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.823	-0.912	107.512	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	82	ASN	0	-0.114	-0.060	110.623	0.000	0.000	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.046	-0.026	111.741	0.000	0.000	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.996	-0.979	110.798	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	85	SER	0	-0.077	-0.027	114.327	0.000	0.000	0.000	0.000	0.000	0.000

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