FMO DATABASE

FMODB ID: Q169Y

Calculation Name: 3B0B-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B0B

Chain ID: B

ChEMBL ID:

UniProt ID: E1BSW7

Base Structure: X-ray

Registration Date: 2023-06-20

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	97
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-626662.947923
FMO2-HF: Nuclear repulsion	587609.621177
FMO2-HF: Total energy	-39053.326747
FMO2-MP2: Total energy	-39166.089185

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:8:GLN)

Summations of interaction energy for fragment #1(B:8: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.
20.47	-85.717	166.196	-42.851	-17.157	-0.064

Interaction energy analysis for fragmet #1(B:8:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.017

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	B	10	GLU	-1	-0.784	-0.904	1.556	21.048	-88.504	165.666	-41.513	-14.601	-0.070
4	B	11	LEU	0	0.043	0.027	2.733	-0.537	1.887	0.530	-0.850	-2.103	0.004
5	B	12	LEU	0	-0.023	-0.004	3.966	0.768	1.709	0.000	-0.488	-0.453	0.002
6	B	13	ILE	0	-0.009	-0.017	5.881	0.383	0.383	0.000	0.000	0.000	0.000
7	B	14	GLN	0	0.024	0.016	7.694	0.180	0.180	0.000	0.000	0.000	0.000
8	B	15	ARG	1	0.959	0.973	8.123	-2.017	-2.017	0.000	0.000	0.000	0.000
9	B	16	LEU	0	-0.038	-0.029	9.795	0.038	0.038	0.000	0.000	0.000	0.000
10	B	17	ARG	1	0.846	0.906	11.342	0.620	0.620	0.000	0.000	0.000	0.000
11	B	18	ALA	0	-0.013	0.002	12.972	0.006	0.006	0.000	0.000	0.000	0.000
12	B	19	ALA	0	0.007	0.014	14.108	0.016	0.016	0.000	0.000	0.000	0.000
13	B	20	VAL	0	0.005	0.000	15.866	-0.018	-0.018	0.000	0.000	0.000	0.000
14	B	21	HIS	0	0.008	0.001	17.311	0.001	0.001	0.000	0.000	0.000	0.000
15	B	22	TYR	0	0.003	0.002	18.567	-0.013	-0.013	0.000	0.000	0.000	0.000
16	B	23	THR	0	0.014	0.000	19.988	0.000	0.000	0.000	0.000	0.000	0.000
17	B	24	THR	0	-0.032	-0.029	21.428	-0.025	-0.025	0.000	0.000	0.000	0.000
18	B	25	GLY	0	-0.019	-0.013	23.120	-0.016	-0.016	0.000	0.000	0.000	0.000
19	B	26	CYS	0	-0.047	-0.020	24.268	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	27	LEU	0	0.044	0.026	25.376	-0.011	-0.011	0.000	0.000	0.000	0.000
21	B	28	CYS	0	-0.047	-0.032	26.949	-0.019	-0.019	0.000	0.000	0.000	0.000
22	B	29	GLN	0	-0.002	0.010	29.307	-0.016	-0.016	0.000	0.000	0.000	0.000
23	B	30	ASP	-1	-0.860	-0.929	31.075	0.130	0.130	0.000	0.000	0.000	0.000
24	B	31	VAL	0	-0.048	-0.027	32.269	-0.009	-0.009	0.000	0.000	0.000	0.000
25	B	32	ALA	0	-0.056	-0.026	33.474	-0.009	-0.009	0.000	0.000	0.000	0.000
26	B	33	GLU	-1	-0.947	-0.962	35.158	0.081	0.081	0.000	0.000	0.000	0.000
27	B	34	ASP	-1	-0.898	-0.947	37.032	0.050	0.050	0.000	0.000	0.000	0.000
28	B	35	LYS	1	0.822	0.897	37.878	-0.043	-0.043	0.000	0.000	0.000	0.000
29	B	36	GLY	0	0.006	0.027	39.251	-0.006	-0.006	0.000	0.000	0.000	0.000
30	B	37	VAL	0	-0.083	-0.033	35.802	-0.009	-0.009	0.000	0.000	0.000	0.000
31	B	38	LEU	0	0.007	-0.007	35.113	0.007	0.007	0.000	0.000	0.000	0.000
32	B	39	PHE	0	0.010	0.011	30.274	-0.014	-0.014	0.000	0.000	0.000	0.000
33	B	40	SER	0	0.027	0.032	30.076	0.005	0.005	0.000	0.000	0.000	0.000
34	B	41	LYS	1	1.042	1.001	25.237	0.027	0.027	0.000	0.000	0.000	0.000
35	B	42	GLN	0	0.035	0.007	25.179	0.010	0.010	0.000	0.000	0.000	0.000
36	B	43	THR	0	0.008	0.006	25.599	-0.017	-0.017	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.039	0.019	24.047	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	45	ALA	0	-0.027	-0.020	21.577	0.003	0.003	0.000	0.000	0.000	0.000
39	B	46	ALA	0	-0.003	-0.008	21.708	-0.016	-0.016	0.000	0.000	0.000	0.000
40	B	47	ILE	0	0.035	0.011	23.081	-0.014	-0.014	0.000	0.000	0.000	0.000
41	B	48	SER	0	0.036	0.037	18.965	0.024	0.024	0.000	0.000	0.000	0.000
42	B	49	GLU	-1	-0.810	-0.887	16.651	-0.393	-0.393	0.000	0.000	0.000	0.000
43	B	50	ILE	0	0.002	0.000	19.322	-0.027	-0.027	0.000	0.000	0.000	0.000
44	B	51	THR	0	-0.007	-0.001	20.782	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	52	PHE	0	-0.020	-0.022	11.901	-0.008	-0.008	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.908	0.949	16.347	0.392	0.392	0.000	0.000	0.000	0.000
47	B	54	GLN	0	0.031	0.019	18.529	-0.026	-0.026	0.000	0.000	0.000	0.000
48	B	55	CYS	0	-0.044	-0.018	17.548	0.036	0.036	0.000	0.000	0.000	0.000
49	B	56	GLU	-1	-0.953	-0.960	16.969	-0.369	-0.369	0.000	0.000	0.000	0.000
50	B	57	ASN	0	-0.015	-0.025	18.323	0.005	0.005	0.000	0.000	0.000	0.000
51	B	58	PHE	0	0.040	0.020	21.484	0.014	0.014	0.000	0.000	0.000	0.000
52	B	59	ALA	0	0.004	0.003	17.964	0.021	0.021	0.000	0.000	0.000	0.000
53	B	60	ARG	1	0.948	0.967	18.422	0.263	0.263	0.000	0.000	0.000	0.000
54	B	61	ASP	-1	-0.886	-0.933	20.956	-0.055	-0.055	0.000	0.000	0.000	0.000
55	B	62	LEU	0	-0.043	-0.016	21.953	0.015	0.015	0.000	0.000	0.000	0.000
56	B	63	GLU	-1	-0.944	-0.963	19.208	-0.016	-0.016	0.000	0.000	0.000	0.000
57	B	64	MET	0	-0.023	-0.019	22.395	0.002	0.002	0.000	0.000	0.000	0.000
58	B	65	PHE	0	-0.043	-0.037	25.501	0.001	0.001	0.000	0.000	0.000	0.000
59	B	66	ALA	0	0.034	0.018	25.451	0.004	0.004	0.000	0.000	0.000	0.000
60	B	67	ARG	1	0.902	0.946	23.962	-0.046	-0.046	0.000	0.000	0.000	0.000
61	B	68	HIS	0	-0.021	0.002	27.392	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	69	ALA	0	-0.044	-0.023	30.500	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	70	LYS	1	0.900	0.948	30.253	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	71	ARG	1	0.785	0.856	28.033	-0.086	-0.086	0.000	0.000	0.000	0.000
65	B	72	SER	0	0.023	-0.003	23.366	-0.022	-0.022	0.000	0.000	0.000	0.000
66	B	73	THR	0	-0.012	0.007	23.012	0.009	0.009	0.000	0.000	0.000	0.000
67	B	74	ILE	0	0.039	0.022	21.047	-0.016	-0.016	0.000	0.000	0.000	0.000
68	B	75	THR	0	-0.031	-0.011	24.841	0.022	0.022	0.000	0.000	0.000	0.000
69	B	76	SER	0	0.077	0.012	27.663	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	77	GLU	-1	-0.880	-0.932	29.753	0.073	0.073	0.000	0.000	0.000	0.000
71	B	78	ASP	-1	-0.726	-0.820	27.154	0.081	0.081	0.000	0.000	0.000	0.000
72	B	79	VAL	0	0.021	-0.001	25.707	-0.015	-0.015	0.000	0.000	0.000	0.000
73	B	80	LYS	1	0.905	0.961	28.342	-0.108	-0.108	0.000	0.000	0.000	0.000
74	B	81	LEU	0	-0.005	0.015	30.780	-0.012	-0.012	0.000	0.000	0.000	0.000
75	B	82	LEU	0	0.008	-0.006	24.920	-0.016	-0.016	0.000	0.000	0.000	0.000
76	B	83	ALA	0	-0.030	-0.005	29.674	-0.011	-0.011	0.000	0.000	0.000	0.000
77	B	84	ARG	1	0.911	0.953	30.574	0.009	0.009	0.000	0.000	0.000	0.000
78	B	85	ARG	1	0.923	0.974	33.941	0.033	0.033	0.000	0.000	0.000	0.000
79	B	86	SER	0	0.024	0.023	35.458	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	87	ASN	0	0.096	0.037	37.211	0.008	0.008	0.000	0.000	0.000	0.000
81	B	88	SER	0	0.014	0.006	39.355	0.005	0.005	0.000	0.000	0.000	0.000
82	B	89	LEU	0	0.014	0.007	31.302	0.007	0.007	0.000	0.000	0.000	0.000
83	B	90	LEU	0	0.039	0.021	35.074	0.010	0.010	0.000	0.000	0.000	0.000
84	B	91	LYS	1	0.957	1.008	36.152	-0.047	-0.047	0.000	0.000	0.000	0.000
85	B	92	TYR	0	0.017	-0.002	32.340	0.008	0.008	0.000	0.000	0.000	0.000
86	B	93	ILE	0	0.019	0.005	30.409	0.010	0.010	0.000	0.000	0.000	0.000
87	B	94	THR	0	-0.029	-0.048	33.507	0.011	0.011	0.000	0.000	0.000	0.000
88	B	95	GLN	0	0.000	0.023	35.919	0.004	0.004	0.000	0.000	0.000	0.000
89	B	96	LYS	1	0.947	0.973	32.234	-0.134	-0.134	0.000	0.000	0.000	0.000
90	B	97	SER	0	-0.016	-0.027	32.537	0.013	0.013	0.000	0.000	0.000	0.000
91	B	98	ASP	-1	-0.925	-0.973	33.509	0.109	0.109	0.000	0.000	0.000	0.000
92	B	99	GLU	-1	-0.963	-0.981	35.264	0.143	0.143	0.000	0.000	0.000	0.000
93	B	100	LEU	0	-0.030	-0.009	29.647	0.010	0.010	0.000	0.000	0.000	0.000
94	B	101	ALA	0	-0.010	-0.003	33.463	0.009	0.009	0.000	0.000	0.000	0.000
95	B	102	SER	0	-0.048	-0.022	35.132	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	103	SER	0	-0.063	-0.023	33.743	0.002	0.002	0.000	0.000	0.000	0.000
97	B	104	ASN	0	-0.049	-0.013	35.886	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:8:GLN)