FMO DATABASE

FMODB ID: 9GYN2

Calculation Name: 4BG7-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BG7

Chain ID: A

ChEMBL ID:

UniProt ID: Q6QGH2

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	-708460.959038
FMO2-HF: Nuclear repulsion	668451.205215
FMO2-HF: Total energy	-40009.753823
FMO2-MP2: Total energy	-40128.734052

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
0.241	1.733	2.454	-1.93	-2.015	-0.008

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.028

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	4	GLN	0	-0.053	-0.021	3.884	1.699	2.636	-0.003	-0.391	-0.543	0.000
4	A	5	VAL	0	0.050	0.013	6.345	-0.079	-0.079	0.000	0.000	0.000	0.000
5	A	6	ASN	0	-0.092	-0.038	7.634	0.234	0.234	0.000	0.000	0.000	0.000
6	A	7	GLN	0	0.004	-0.016	10.822	-0.015	-0.015	0.000	0.000	0.000	0.000
7	A	8	ASN	0	0.023	0.025	13.637	0.023	0.023	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.001	-0.002	13.210	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.994	-0.999	14.610	0.093	0.093	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.031	-0.024	12.688	0.024	0.024	0.000	0.000	0.000	0.000
11	A	12	HIS	0	-0.031	0.035	9.475	0.010	0.010	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.006	-0.010	12.905	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.847	-0.916	14.233	-0.109	-0.109	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.880	-0.943	14.054	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.089	-0.055	16.966	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.012	-0.004	18.295	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.019	-0.009	20.954	0.013	0.013	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.024	-0.011	23.572	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.034	0.005	22.475	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	TRP	0	0.032	0.005	25.927	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.898	-0.961	28.136	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.853	0.910	30.181	0.043	0.043	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.919	-0.945	31.777	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.052	0.015	32.428	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.933	-0.942	26.630	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.047	0.024	26.241	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.043	-0.026	22.956	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.897	0.939	21.713	0.064	0.064	0.000	0.000	0.000	0.000
29	A	30	LEU	0	0.022	0.017	18.360	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.067	-0.039	15.431	0.023	0.023	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.007	0.016	12.910	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.016	-0.044	11.617	0.032	0.032	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.869	-0.927	9.528	0.005	0.005	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.014	-0.015	6.497	0.129	0.129	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.833	0.908	3.855	-1.680	-1.569	0.001	-0.032	-0.080	0.000
36	A	37	GLY	0	0.035	0.003	5.104	0.568	0.687	0.000	-0.006	-0.113	0.000
37	A	38	ASN	0	-0.028	0.016	2.648	-1.016	-0.774	2.454	-1.463	-1.233	-0.008
38	A	39	LEU	0	0.080	0.044	5.667	0.109	0.109	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.046	-0.022	3.712	-0.185	-0.102	0.002	-0.038	-0.046	0.000
40	A	41	MET	0	-0.003	0.007	9.587	0.160	0.160	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.011	-0.011	13.023	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.022	0.011	15.307	0.023	0.023	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.818	0.911	16.257	0.057	0.057	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.026	-0.009	19.145	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	46	TRP	0	-0.027	-0.013	21.533	0.016	0.016	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.005	-0.003	25.282	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.007	0.027	28.408	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.808	-0.894	31.979	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.051	-0.050	33.901	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.124	-0.058	36.734	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.930	-0.958	35.997	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.964	-0.971	32.995	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	54	TRP	0	-0.036	-0.031	28.400	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.005	0.000	27.467	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.007	0.008	22.135	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.001	-0.008	22.495	0.011	0.011	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.941	0.961	18.249	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.048	0.029	17.994	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.050	0.011	17.995	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.062	-0.014	14.630	0.012	0.012	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.046	0.023	11.029	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.020	-0.003	9.406	0.005	0.005	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.051	0.042	6.201	0.100	0.100	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.017	0.040	8.250	0.234	0.234	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.073	0.036	7.449	0.106	0.106	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.042	0.020	10.398	0.113	0.113	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.901	-0.937	11.514	-0.508	-0.508	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.015	-0.034	10.461	0.110	0.110	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.036	-0.043	13.320	0.113	0.113	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.009	-0.009	15.748	0.073	0.073	0.000	0.000	0.000	0.000
71	A	72	GLN	0	0.010	0.002	16.263	0.046	0.046	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.011	0.003	17.319	0.037	0.037	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.007	0.005	18.974	0.039	0.039	0.000	0.000	0.000	0.000
74	A	75	TYR	0	0.016	0.015	21.143	0.024	0.024	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.012	0.011	21.407	0.023	0.023	0.000	0.000	0.000	0.000
76	A	77	PHE	0	-0.014	-0.016	22.771	0.022	0.022	0.000	0.000	0.000	0.000
77	A	78	THR	0	-0.044	-0.048	24.523	0.021	0.021	0.000	0.000	0.000	0.000
78	A	79	GLN	0	0.028	0.028	26.196	0.009	0.009	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.013	0.009	25.291	0.012	0.012	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.025	-0.024	28.599	0.013	0.013	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.048	-0.031	30.629	0.011	0.011	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.927	-0.962	30.478	-0.108	-0.108	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.084	-0.033	32.674	0.007	0.007	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.981	-0.979	34.907	-0.065	-0.065	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.034	-0.023	33.437	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.020	-0.004	29.714	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	HIS	0	0.011	0.000	33.232	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.880	-0.943	35.718	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.002	-0.004	30.304	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.008	-0.013	29.125	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.816	0.917	32.427	0.062	0.062	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.952	0.967	34.059	0.070	0.070	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.008	-0.002	29.607	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.924	-0.963	31.536	-0.084	-0.084	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.898	-0.943	33.261	-0.058	-0.058	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.057	-0.037	31.012	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.906	0.976	29.148	0.094	0.094	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.057	-0.034	32.069	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	NME	0	0.005	0.025	35.091	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )