FMO DATABASE

FMODB ID: Z2QRN

Calculation Name: 1B79-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B79

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACB0

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	104
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-781480.346391
FMO2-HF: Nuclear repulsion	741720.692654
FMO2-HF: Total energy	-39759.653737
FMO2-MP2: Total energy	-39876.590529

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:25:ACE )

Summations of interaction energy for fragment #1(A:25: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.
-0.0049999999999998	0.475	0.003	-0.328	-0.155	0.001

Interaction energy analysis for fragmet #1(A:25:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.006

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	27	PRO	0	0.025	0.015	3.881	-0.224	0.258	0.003	-0.324	-0.161	0.001
4	A	28	HIS	1	0.831	0.960	6.696	0.782	0.782	0.000	0.000	0.000	0.000
5	A	29	SER	0	-0.063	-0.042	9.200	0.137	0.137	0.000	0.000	0.000	0.000
6	A	30	ILE	0	0.073	0.022	12.529	0.035	0.035	0.000	0.000	0.000	0.000
7	A	31	GLU	-1	-0.838	-0.916	13.879	-0.361	-0.361	0.000	0.000	0.000	0.000
8	A	32	ALA	0	-0.003	0.015	10.510	0.045	0.045	0.000	0.000	0.000	0.000
9	A	33	GLU	-1	-0.722	-0.869	12.482	-0.236	-0.236	0.000	0.000	0.000	0.000
10	A	34	GLN	0	-0.025	-0.025	15.236	0.027	0.027	0.000	0.000	0.000	0.000
11	A	35	SER	0	0.000	-0.025	14.318	0.045	0.045	0.000	0.000	0.000	0.000
12	A	36	VAL	0	-0.044	0.000	13.883	0.034	0.034	0.000	0.000	0.000	0.000
13	A	37	LEU	0	0.004	-0.004	16.394	0.032	0.032	0.000	0.000	0.000	0.000
14	A	38	GLY	0	0.028	0.014	19.770	0.019	0.019	0.000	0.000	0.000	0.000
15	A	39	GLY	0	0.015	-0.002	18.966	0.017	0.017	0.000	0.000	0.000	0.000
16	A	40	LEU	0	-0.009	-0.014	19.323	0.017	0.017	0.000	0.000	0.000	0.000
17	A	41	MET	0	-0.074	-0.023	21.627	0.012	0.012	0.000	0.000	0.000	0.000
18	A	42	LEU	0	-0.087	-0.048	22.880	0.012	0.012	0.000	0.000	0.000	0.000
19	A	43	ASP	-1	-0.898	-0.960	22.293	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	44	ASN	0	-0.005	-0.012	23.283	0.003	0.003	0.000	0.000	0.000	0.000
21	A	45	GLU	-1	-0.874	-0.919	25.042	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	46	ARG	1	0.809	0.924	18.477	0.051	0.051	0.000	0.000	0.000	0.000
23	A	47	TRP	0	0.009	0.008	19.917	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	48	ASP	-1	-0.833	-0.920	20.821	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	49	ASP	-1	-0.939	-0.961	17.207	0.038	0.038	0.000	0.000	0.000	0.000
26	A	50	VAL	0	-0.044	-0.031	16.305	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	51	ALA	0	0.002	-0.001	17.078	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	52	GLU	-1	-1.001	-0.991	18.323	0.045	0.045	0.000	0.000	0.000	0.000
29	A	53	ARG	1	0.808	0.913	12.677	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	54	VAL	0	-0.070	-0.025	14.069	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	55	VAL	0	0.017	0.005	15.793	0.018	0.018	0.000	0.000	0.000	0.000
32	A	56	ALA	0	0.045	0.010	18.256	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	57	ASP	-1	-0.977	-1.011	19.892	-0.112	-0.112	0.000	0.000	0.000	0.000
34	A	58	ASP	-1	-0.840	-0.899	14.624	-0.123	-0.123	0.000	0.000	0.000	0.000
35	A	59	PHE	0	-0.073	-0.030	15.213	-0.056	-0.056	0.000	0.000	0.000	0.000
36	A	60	TYR	0	-0.018	-0.026	12.264	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	61	THR	0	-0.020	-0.002	17.871	0.039	0.039	0.000	0.000	0.000	0.000
38	A	62	ARG	1	0.985	0.977	21.106	0.117	0.117	0.000	0.000	0.000	0.000
39	A	63	PRO	0	0.045	0.023	23.732	0.006	0.006	0.000	0.000	0.000	0.000
40	A	64	HIS	0	0.021	0.038	18.234	0.026	0.026	0.000	0.000	0.000	0.000
41	A	65	ARG	1	0.892	0.961	20.657	0.164	0.164	0.000	0.000	0.000	0.000
42	A	66	HIS	0	-0.042	-0.017	22.494	0.008	0.008	0.000	0.000	0.000	0.000
43	A	67	ILE	0	0.026	0.006	23.330	0.009	0.009	0.000	0.000	0.000	0.000
44	A	68	PHE	0	0.050	0.024	19.064	0.007	0.007	0.000	0.000	0.000	0.000
45	A	69	THR	0	-0.020	-0.027	22.980	0.012	0.012	0.000	0.000	0.000	0.000
46	A	70	GLU	-1	-0.850	-0.921	25.721	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	71	MET	0	-0.024	-0.015	21.367	0.004	0.004	0.000	0.000	0.000	0.000
48	A	72	ALA	0	0.041	0.025	24.836	0.007	0.007	0.000	0.000	0.000	0.000
49	A	73	ARG	1	0.876	0.945	26.324	0.050	0.050	0.000	0.000	0.000	0.000
50	A	74	LEU	0	-0.062	-0.033	29.418	0.005	0.005	0.000	0.000	0.000	0.000
51	A	75	GLN	0	0.086	0.052	26.377	0.002	0.002	0.000	0.000	0.000	0.000
52	A	76	GLU	-1	-0.941	-0.967	27.316	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	77	SER	0	-0.162	-0.087	30.486	0.003	0.003	0.000	0.000	0.000	0.000
54	A	78	GLY	0	-0.041	-0.022	32.580	0.001	0.001	0.000	0.000	0.000	0.000
55	A	79	SER	0	-0.092	-0.036	33.039	0.001	0.001	0.000	0.000	0.000	0.000
56	A	80	PRO	0	0.028	0.020	30.572	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	81	ILE	0	0.003	-0.010	24.411	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	82	ASP	-1	-0.822	-0.891	27.099	-0.054	-0.054	0.000	0.000	0.000	0.000
59	A	83	LEU	0	-0.029	-0.029	28.522	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	84	ILE	0	-0.033	-0.021	29.615	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	85	THR	0	0.033	0.003	31.933	0.002	0.002	0.000	0.000	0.000	0.000
62	A	86	LEU	0	0.006	0.006	26.626	0.000	0.000	0.000	0.000	0.000	0.000
63	A	87	ALA	0	-0.026	-0.029	30.916	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	88	GLU	-1	-0.953	-0.953	32.535	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	89	SER	0	-0.048	-0.039	32.426	0.002	0.002	0.000	0.000	0.000	0.000
66	A	90	LEU	0	0.017	-0.004	28.896	0.001	0.001	0.000	0.000	0.000	0.000
67	A	91	GLU	-1	-0.971	-0.982	33.607	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	92	ARG	1	0.904	0.955	36.731	0.041	0.041	0.000	0.000	0.000	0.000
69	A	93	GLN	0	-0.091	-0.042	33.388	0.006	0.006	0.000	0.000	0.000	0.000
70	A	94	GLY	0	-0.036	-0.016	37.153	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	95	GLN	0	0.030	0.020	32.324	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	96	LEU	0	0.025	0.048	31.862	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	97	ASP	-1	-0.891	-0.949	32.142	-0.071	-0.071	0.000	0.000	0.000	0.000
74	A	98	SER	0	-0.104	-0.071	31.267	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	99	VAL	0	0.005	0.007	26.727	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	100	GLY	0	0.006	0.001	27.276	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	101	GLY	0	-0.002	-0.008	29.381	0.001	0.001	0.000	0.000	0.000	0.000
78	A	102	PHE	0	0.048	0.006	30.489	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	103	ALA	0	-0.023	-0.012	30.776	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	104	TYR	0	0.013	-0.020	21.602	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	105	LEU	0	0.052	0.033	26.101	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	106	ALA	0	-0.042	-0.030	26.810	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	107	GLU	-1	-0.957	-0.989	23.886	-0.156	-0.156	0.000	0.000	0.000	0.000
84	A	108	LEU	0	-0.011	0.002	20.928	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	109	SER	0	-0.019	-0.014	22.651	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	110	LYS	1	0.888	0.942	24.969	0.089	0.089	0.000	0.000	0.000	0.000
87	A	111	ASN	0	-0.004	-0.001	21.068	0.014	0.014	0.000	0.000	0.000	0.000
88	A	112	THR	0	-0.053	0.015	18.388	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	113	PRO	0	0.006	0.015	17.907	0.020	0.020	0.000	0.000	0.000	0.000
90	A	114	SER	0	0.069	0.012	19.317	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	115	ALA	0	-0.073	-0.020	19.295	0.012	0.012	0.000	0.000	0.000	0.000
92	A	116	ALA	0	0.038	0.011	15.063	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	117	ASN	0	-0.014	-0.012	11.959	0.009	0.009	0.000	0.000	0.000	0.000
94	A	118	ILE	0	0.087	0.031	12.521	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	119	SER	0	0.069	0.029	13.279	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	120	ALA	0	-0.014	0.007	8.587	0.013	0.013	0.000	0.000	0.000	0.000
97	A	121	TYR	0	-0.018	-0.020	8.575	-0.060	-0.060	0.000	0.000	0.000	0.000
98	A	122	ALA	0	0.009	0.011	10.394	-0.065	-0.065	0.000	0.000	0.000	0.000
99	A	123	ASP	-1	-0.829	-0.929	8.055	0.092	0.092	0.000	0.000	0.000	0.000
100	A	124	ILE	0	-0.111	-0.050	5.400	-0.055	-0.055	0.000	0.000	0.000	0.000
101	A	125	VAL	0	-0.043	-0.062	7.345	-0.088	-0.088	0.000	0.000	0.000	0.000
102	A	126	ARG	1	0.961	1.021	10.594	0.054	0.054	0.000	0.000	0.000	0.000
103	A	127	GLU	-1	-0.944	-0.970	7.771	0.182	0.182	0.000	0.000	0.000	0.000
104	A	128	NME	0	-0.094	-0.041	4.754	-0.227	-0.229	0.000	-0.004	0.006	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:ACE )