FMO DATABASE

FMODB ID: 493GN

Calculation Name: 3FBN-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FBN

Chain ID: B

ChEMBL ID:

UniProt ID: P38633

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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-685714.914582
FMO2-HF: Nuclear repulsion	646821.771795
FMO2-HF: Total energy	-38893.142787
FMO2-MP2: Total energy	-39006.010729

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(B:17:SER)

Summations of interaction energy for fragment #1(B:17:SER)

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.
-0.979	2.541	0.228	-1.557	-2.19	0.002

Interaction energy analysis for fragmet #1(B:17:SER)

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 : -0.039

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	B	19	GLN	0	-0.047	-0.002	2.731	-0.460	2.990	0.229	-1.548	-2.131	0.002
4	B	20	ASN	0	-0.029	-0.028	4.844	0.120	0.190	-0.001	-0.009	-0.059	0.000
5	B	21	PRO	0	-0.025	-0.015	8.302	0.009	0.009	0.000	0.000	0.000	0.000
6	B	22	LEU	0	0.018	0.018	11.652	-0.098	-0.098	0.000	0.000	0.000	0.000
7	B	23	PRO	0	0.030	0.032	13.781	0.031	0.031	0.000	0.000	0.000	0.000
8	B	24	THR	0	-0.029	-0.034	16.400	0.037	0.037	0.000	0.000	0.000	0.000
9	B	25	ARG	1	0.865	0.903	19.931	0.050	0.050	0.000	0.000	0.000	0.000
10	B	26	PHE	0	0.003	-0.003	22.632	-0.007	-0.007	0.000	0.000	0.000	0.000
11	B	27	GLU	-1	-0.796	-0.883	17.385	-0.175	-0.175	0.000	0.000	0.000	0.000
12	B	28	VAL	0	0.072	0.036	19.084	-0.017	-0.017	0.000	0.000	0.000	0.000
13	B	29	GLU	-1	-0.765	-0.817	21.083	-0.100	-0.100	0.000	0.000	0.000	0.000
14	B	30	LEU	0	0.002	0.012	22.083	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	31	GLU	-1	-0.939	-0.968	17.156	-0.356	-0.356	0.000	0.000	0.000	0.000
16	B	32	PHE	0	-0.031	-0.011	21.802	0.001	0.001	0.000	0.000	0.000	0.000
17	B	33	ILE	0	0.016	0.017	24.368	0.002	0.002	0.000	0.000	0.000	0.000
18	B	34	GLN	0	0.049	-0.009	23.557	0.006	0.006	0.000	0.000	0.000	0.000
19	B	35	SER	0	-0.050	-0.029	23.508	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	36	LEU	0	-0.009	-0.011	25.327	0.003	0.003	0.000	0.000	0.000	0.000
21	B	37	ALA	0	-0.029	-0.016	27.783	0.011	0.011	0.000	0.000	0.000	0.000
22	B	38	ASN	0	-0.042	-0.015	26.051	0.018	0.018	0.000	0.000	0.000	0.000
23	B	39	ILE	0	0.086	0.023	29.178	0.002	0.002	0.000	0.000	0.000	0.000
24	B	40	GLN	0	0.020	0.028	29.558	0.010	0.010	0.000	0.000	0.000	0.000
25	B	41	TYR	0	-0.017	0.002	25.994	0.003	0.003	0.000	0.000	0.000	0.000
26	B	42	VAL	0	0.022	0.005	29.196	0.006	0.006	0.000	0.000	0.000	0.000
27	B	43	THR	0	0.004	-0.009	32.130	0.010	0.010	0.000	0.000	0.000	0.000
28	B	44	TYR	0	0.006	0.000	28.139	0.005	0.005	0.000	0.000	0.000	0.000
29	B	45	LEU	0	-0.018	-0.011	28.835	0.006	0.006	0.000	0.000	0.000	0.000
30	B	46	LEU	0	-0.003	-0.009	32.460	0.007	0.007	0.000	0.000	0.000	0.000
31	B	47	THR	0	-0.021	0.000	34.467	0.004	0.004	0.000	0.000	0.000	0.000
32	B	48	GLN	0	-0.070	-0.026	30.715	0.007	0.007	0.000	0.000	0.000	0.000
33	B	49	GLN	0	0.074	0.041	34.285	0.007	0.007	0.000	0.000	0.000	0.000
34	B	50	GLN	0	0.027	-0.005	34.221	0.005	0.005	0.000	0.000	0.000	0.000
35	B	51	ILE	0	-0.058	-0.033	31.695	0.004	0.004	0.000	0.000	0.000	0.000
36	B	52	TRP	0	0.014	0.003	35.061	0.002	0.002	0.000	0.000	0.000	0.000
37	B	53	LYS	1	0.898	0.964	38.609	0.074	0.074	0.000	0.000	0.000	0.000
38	B	54	SER	0	-0.039	-0.023	37.747	0.003	0.003	0.000	0.000	0.000	0.000
39	B	55	PRO	0	0.034	0.013	38.819	-0.004	-0.004	0.000	0.000	0.000	0.000
40	B	56	ASN	0	-0.020	0.003	34.805	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	57	PHE	0	0.090	0.047	29.806	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	58	LYS	1	0.962	0.977	34.631	0.059	0.059	0.000	0.000	0.000	0.000
43	B	59	ASN	0	-0.016	-0.021	37.593	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	60	TYR	0	-0.046	-0.029	27.874	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	61	LEU	0	0.022	0.011	32.172	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	62	LYS	1	0.862	0.910	34.322	0.060	0.060	0.000	0.000	0.000	0.000
47	B	63	TYR	0	-0.087	-0.061	29.587	0.007	0.007	0.000	0.000	0.000	0.000
48	B	64	LEU	0	-0.001	-0.006	28.748	0.000	0.000	0.000	0.000	0.000	0.000
49	B	65	GLU	-1	-0.815	-0.897	32.618	-0.080	-0.080	0.000	0.000	0.000	0.000
50	B	66	TYR	0	-0.075	-0.054	28.390	0.001	0.001	0.000	0.000	0.000	0.000
51	B	67	TRP	0	0.048	0.006	25.846	0.000	0.000	0.000	0.000	0.000	0.000
52	B	68	CYS	0	-0.080	-0.030	32.029	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	69	ASN	0	-0.054	-0.014	34.748	0.006	0.006	0.000	0.000	0.000	0.000
54	B	70	PRO	0	0.014	0.035	33.982	-0.005	-0.005	0.000	0.000	0.000	0.000
55	B	71	PRO	0	0.031	-0.016	31.102	0.005	0.005	0.000	0.000	0.000	0.000
56	B	72	TYR	0	-0.012	0.003	29.343	-0.006	-0.006	0.000	0.000	0.000	0.000
57	B	73	SER	0	0.052	0.020	29.464	-0.011	-0.011	0.000	0.000	0.000	0.000
58	B	74	GLN	0	-0.050	-0.036	30.262	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	75	CYS	0	-0.044	-0.009	25.274	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	76	ILE	0	-0.046	-0.012	25.453	-0.019	-0.019	0.000	0.000	0.000	0.000
61	B	77	VAL	0	0.015	0.015	22.918	0.007	0.007	0.000	0.000	0.000	0.000
62	B	78	TYR	0	-0.004	-0.002	21.415	0.004	0.004	0.000	0.000	0.000	0.000
63	B	79	PRO	0	0.044	0.008	27.951	0.007	0.007	0.000	0.000	0.000	0.000
64	B	80	ASN	0	0.004	-0.001	31.503	0.009	0.009	0.000	0.000	0.000	0.000
65	B	81	CYS	0	-0.032	0.004	29.209	0.008	0.008	0.000	0.000	0.000	0.000
66	B	82	LEU	0	0.043	0.021	31.357	0.008	0.008	0.000	0.000	0.000	0.000
67	B	83	PHE	0	-0.029	-0.011	33.904	0.007	0.007	0.000	0.000	0.000	0.000
68	B	84	ILE	0	0.030	0.011	32.791	0.006	0.006	0.000	0.000	0.000	0.000
69	B	85	LEU	0	0.005	0.013	32.509	0.004	0.004	0.000	0.000	0.000	0.000
70	B	86	LYS	1	0.859	0.920	35.223	0.081	0.081	0.000	0.000	0.000	0.000
71	B	87	LEU	0	-0.039	-0.012	38.751	0.005	0.005	0.000	0.000	0.000	0.000
72	B	88	LEU	0	0.005	0.014	34.502	0.004	0.004	0.000	0.000	0.000	0.000
73	B	89	ASN	0	-0.010	-0.035	36.521	0.003	0.003	0.000	0.000	0.000	0.000
74	B	90	GLY	0	0.007	0.004	39.778	0.004	0.004	0.000	0.000	0.000	0.000
75	B	91	PHE	0	0.014	0.008	40.726	0.003	0.003	0.000	0.000	0.000	0.000
76	B	92	MET	0	0.033	0.014	37.679	0.005	0.005	0.000	0.000	0.000	0.000
77	B	93	GLU	-1	-0.935	-0.946	42.090	-0.056	-0.056	0.000	0.000	0.000	0.000
78	B	94	SER	0	-0.073	-0.034	44.983	0.003	0.003	0.000	0.000	0.000	0.000
79	B	95	ALA	0	-0.021	0.003	43.613	0.002	0.002	0.000	0.000	0.000	0.000
80	B	96	ILE	0	0.013	0.022	45.611	0.001	0.001	0.000	0.000	0.000	0.000
81	B	97	VAL	0	-0.073	-0.038	42.600	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	98	ASN	0	0.003	-0.001	45.218	0.006	0.006	0.000	0.000	0.000	0.000
83	B	99	GLU	-1	-0.946	-0.978	45.302	-0.048	-0.048	0.000	0.000	0.000	0.000
84	B	100	ASP	-1	-0.898	-0.940	43.043	-0.065	-0.065	0.000	0.000	0.000	0.000
85	B	101	GLY	0	-0.061	-0.039	40.614	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	102	LEU	0	-0.006	-0.004	40.655	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	103	LEU	0	-0.022	-0.019	38.557	0.004	0.004	0.000	0.000	0.000	0.000
88	B	104	GLU	-1	-0.884	-0.949	42.724	-0.057	-0.057	0.000	0.000	0.000	0.000
89	B	105	GLY	0	0.024	0.021	46.379	0.000	0.000	0.000	0.000	0.000	0.000
90	B	106	LEU	0	-0.079	-0.067	40.223	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	107	ASP	-1	-0.904	-0.949	43.238	-0.069	-0.069	0.000	0.000	0.000	0.000
92	B	108	GLU	-1	-0.984	-0.979	45.085	-0.068	-0.068	0.000	0.000	0.000	0.000
93	B	109	LEU	0	-0.064	-0.019	41.708	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	110	PRO	0	-0.057	-0.026	38.700	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:17:SER)