FMO DATABASE

FMODB ID: 66L1Z

Calculation Name: 3B0B-B-Xray320

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	99
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-630838.17634
FMO2-HF: Nuclear repulsion	591613.962595
FMO2-HF: Total energy	-39224.213745
FMO2-MP2: Total energy	-39337.520224

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:7:ACE )

Summations of interaction energy for fragment #1(B:7:ACE )

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.
6.822	-3.364	7.987	4.849	-2.651	-0.035

Interaction energy analysis for fragmet #1(B:7:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : -0.009

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	9	ARG	1	1.019	1.017	3.855	1.500	2.196	-0.004	-0.265	-0.427	-0.001
4	B	10	GLU	-1	-0.770	-0.882	2.489	3.100	-7.881	7.991	5.145	-2.156	-0.034
5	B	11	LEU	0	0.053	0.034	4.534	0.453	0.552	0.000	-0.031	-0.068	0.000
6	B	12	LEU	0	-0.022	-0.004	6.924	0.431	0.431	0.000	0.000	0.000	0.000
7	B	13	ILE	0	-0.010	-0.017	8.627	0.226	0.226	0.000	0.000	0.000	0.000
8	B	14	GLN	0	0.024	0.017	9.637	0.137	0.137	0.000	0.000	0.000	0.000
9	B	15	ARG	1	0.959	0.973	10.960	0.568	0.568	0.000	0.000	0.000	0.000
10	B	16	LEU	0	-0.037	-0.029	12.918	0.083	0.083	0.000	0.000	0.000	0.000
11	B	17	ARG	1	0.845	0.905	12.726	0.226	0.226	0.000	0.000	0.000	0.000
12	B	18	ALA	0	-0.011	0.003	15.391	0.040	0.040	0.000	0.000	0.000	0.000
13	B	19	ALA	0	0.007	0.013	17.133	0.027	0.027	0.000	0.000	0.000	0.000
14	B	20	VAL	0	0.004	-0.001	18.832	0.026	0.026	0.000	0.000	0.000	0.000
15	B	21	HIS	0	0.012	0.002	19.828	0.022	0.022	0.000	0.000	0.000	0.000
16	B	22	TYR	0	-0.001	0.001	21.226	0.016	0.016	0.000	0.000	0.000	0.000
17	B	23	THR	0	0.016	0.000	23.165	0.014	0.014	0.000	0.000	0.000	0.000
18	B	24	THR	0	-0.034	-0.029	23.964	0.014	0.014	0.000	0.000	0.000	0.000
19	B	25	GLY	0	-0.018	-0.013	25.593	0.011	0.011	0.000	0.000	0.000	0.000
20	B	26	CYS	0	-0.048	-0.020	27.229	0.007	0.007	0.000	0.000	0.000	0.000
21	B	27	LEU	0	0.043	0.026	28.257	0.006	0.006	0.000	0.000	0.000	0.000
22	B	28	CYS	0	-0.046	-0.032	29.256	0.007	0.007	0.000	0.000	0.000	0.000
23	B	29	GLN	0	-0.001	0.010	31.817	0.005	0.005	0.000	0.000	0.000	0.000
24	B	30	ASP	-1	-0.862	-0.929	33.713	-0.065	-0.065	0.000	0.000	0.000	0.000
25	B	31	VAL	0	-0.048	-0.027	34.902	0.005	0.005	0.000	0.000	0.000	0.000
26	B	32	ALA	0	-0.051	-0.025	35.817	0.004	0.004	0.000	0.000	0.000	0.000
27	B	33	GLU	-1	-0.950	-0.963	37.360	-0.044	-0.044	0.000	0.000	0.000	0.000
28	B	34	ASP	-1	-0.898	-0.947	39.640	-0.040	-0.040	0.000	0.000	0.000	0.000
29	B	35	LYS	1	0.821	0.897	40.055	0.043	0.043	0.000	0.000	0.000	0.000
30	B	36	GLY	0	0.006	0.027	41.495	0.003	0.003	0.000	0.000	0.000	0.000
31	B	37	VAL	0	-0.083	-0.033	37.644	0.002	0.002	0.000	0.000	0.000	0.000
32	B	38	LEU	0	0.007	-0.008	36.572	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	39	PHE	0	0.011	0.010	31.838	0.002	0.002	0.000	0.000	0.000	0.000
34	B	40	SER	0	0.025	0.031	31.244	-0.003	-0.003	0.000	0.000	0.000	0.000
35	B	41	LYS	1	1.043	1.001	26.377	0.059	0.059	0.000	0.000	0.000	0.000
36	B	42	GLN	0	0.034	0.007	26.248	-0.010	-0.010	0.000	0.000	0.000	0.000
37	B	43	THR	0	0.010	0.007	26.830	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	44	VAL	0	0.038	0.019	25.870	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	45	ALA	0	-0.027	-0.020	22.787	-0.008	-0.008	0.000	0.000	0.000	0.000
40	B	46	ALA	0	-0.005	-0.009	23.283	-0.007	-0.007	0.000	0.000	0.000	0.000
41	B	47	ILE	0	0.037	0.012	24.674	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	48	SER	0	0.043	0.040	20.827	-0.009	-0.009	0.000	0.000	0.000	0.000
43	B	49	GLU	-1	-0.819	-0.890	18.079	-0.131	-0.131	0.000	0.000	0.000	0.000
44	B	50	ILE	0	0.005	0.001	20.975	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	51	THR	0	-0.008	-0.001	23.024	0.002	0.002	0.000	0.000	0.000	0.000
46	B	52	PHE	0	-0.012	-0.019	13.838	-0.011	-0.011	0.000	0.000	0.000	0.000
47	B	53	ARG	1	0.899	0.946	17.739	0.057	0.057	0.000	0.000	0.000	0.000
48	B	54	GLN	0	0.031	0.019	20.172	0.007	0.007	0.000	0.000	0.000	0.000
49	B	55	CYS	0	-0.042	-0.018	19.602	0.002	0.002	0.000	0.000	0.000	0.000
50	B	56	GLU	-1	-0.955	-0.961	18.366	-0.068	-0.068	0.000	0.000	0.000	0.000
51	B	57	ASN	0	-0.015	-0.025	20.088	0.002	0.002	0.000	0.000	0.000	0.000
52	B	58	PHE	0	0.041	0.020	23.782	0.005	0.005	0.000	0.000	0.000	0.000
53	B	59	ALA	0	0.006	0.005	20.656	0.003	0.003	0.000	0.000	0.000	0.000
54	B	60	ARG	1	0.945	0.966	20.267	0.057	0.057	0.000	0.000	0.000	0.000
55	B	61	ASP	-1	-0.886	-0.933	23.383	-0.043	-0.043	0.000	0.000	0.000	0.000
56	B	62	LEU	0	-0.046	-0.016	25.136	0.003	0.003	0.000	0.000	0.000	0.000
57	B	63	GLU	-1	-0.937	-0.961	22.386	-0.078	-0.078	0.000	0.000	0.000	0.000
58	B	64	MET	0	-0.026	-0.019	24.835	0.008	0.008	0.000	0.000	0.000	0.000
59	B	65	PHE	0	-0.038	-0.036	28.276	0.006	0.006	0.000	0.000	0.000	0.000
60	B	66	ALA	0	0.023	0.015	28.896	0.004	0.004	0.000	0.000	0.000	0.000
61	B	67	ARG	1	0.908	0.949	27.471	0.052	0.052	0.000	0.000	0.000	0.000
62	B	68	HIS	0	-0.021	0.002	30.620	0.005	0.005	0.000	0.000	0.000	0.000
63	B	69	ALA	0	-0.046	-0.024	33.673	0.003	0.003	0.000	0.000	0.000	0.000
64	B	70	LYS	1	0.899	0.947	33.673	0.027	0.027	0.000	0.000	0.000	0.000
65	B	71	ARG	1	0.784	0.856	31.877	0.053	0.053	0.000	0.000	0.000	0.000
66	B	72	SER	0	0.022	-0.003	27.389	0.001	0.001	0.000	0.000	0.000	0.000
67	B	73	THR	0	-0.012	0.007	27.069	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	74	ILE	0	0.039	0.022	24.889	0.006	0.006	0.000	0.000	0.000	0.000
69	B	75	THR	0	-0.032	-0.012	28.946	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	76	SER	0	0.079	0.012	31.914	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	77	GLU	-1	-0.882	-0.932	33.954	-0.043	-0.043	0.000	0.000	0.000	0.000
72	B	78	ASP	-1	-0.729	-0.821	30.583	-0.057	-0.057	0.000	0.000	0.000	0.000
73	B	79	VAL	0	0.025	0.000	29.374	0.001	0.001	0.000	0.000	0.000	0.000
74	B	80	LYS	1	0.905	0.961	31.806	0.050	0.050	0.000	0.000	0.000	0.000
75	B	81	LEU	0	-0.001	0.016	33.686	0.003	0.003	0.000	0.000	0.000	0.000
76	B	82	LEU	0	0.003	-0.007	27.639	0.004	0.004	0.000	0.000	0.000	0.000
77	B	83	ALA	0	-0.027	-0.005	32.243	0.001	0.001	0.000	0.000	0.000	0.000
78	B	84	ARG	1	0.910	0.953	32.817	0.042	0.042	0.000	0.000	0.000	0.000
79	B	85	ARG	1	0.922	0.974	35.828	0.031	0.031	0.000	0.000	0.000	0.000
80	B	86	SER	0	0.022	0.021	37.529	0.003	0.003	0.000	0.000	0.000	0.000
81	B	87	ASN	0	0.095	0.037	39.202	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	88	SER	0	0.013	0.006	41.584	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	89	LEU	0	0.018	0.008	33.751	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	90	LEU	0	0.039	0.021	38.046	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	91	LYS	1	0.958	1.009	39.038	0.033	0.033	0.000	0.000	0.000	0.000
86	B	92	TYR	0	0.019	-0.002	35.757	0.000	0.000	0.000	0.000	0.000	0.000
87	B	93	ILE	0	0.019	0.005	33.876	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	94	THR	0	-0.031	-0.050	37.038	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	95	GLN	0	0.002	0.024	39.654	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	96	LYS	1	0.945	0.973	36.425	0.058	0.058	0.000	0.000	0.000	0.000
91	B	97	SER	0	-0.018	-0.028	36.931	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	98	ASP	-1	-0.925	-0.973	37.830	-0.044	-0.044	0.000	0.000	0.000	0.000
93	B	99	GLU	-1	-0.961	-0.980	39.855	-0.052	-0.052	0.000	0.000	0.000	0.000
94	B	100	LEU	0	-0.033	-0.010	34.391	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	101	ALA	0	-0.010	-0.004	38.403	0.000	0.000	0.000	0.000	0.000	0.000
96	B	102	SER	0	-0.048	-0.022	40.137	0.002	0.002	0.000	0.000	0.000	0.000
97	B	103	SER	0	-0.062	-0.023	39.091	0.001	0.001	0.000	0.000	0.000	0.000
98	B	104	ASN	0	-0.082	-0.037	41.252	0.002	0.002	0.000	0.000	0.000	0.000
99	B	105	NME	0	0.031	0.024	44.048	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:ACE )