FMO DATABASE

FMODB ID: GNQ61

Calculation Name: 4HBE-B-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HBE

Chain ID: B

ChEMBL ID:

UniProt ID: P08563

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	100
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-642034.624897
FMO2-HF: Nuclear repulsion	602623.964834
FMO2-HF: Total energy	-39410.660063
FMO2-MP2: Total energy	-39524.795621

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:23:ACE )

Summations of interaction energy for fragment #1(B:23: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.
4.123	-3.181	19.066	-6.469	-5.293	-0.023

Interaction energy analysis for fragmet #1(B:23:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.071

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	25	GLU	-1	-0.877	-0.920	3.432	0.563	1.329	-0.015	0.210	-0.962	-0.002
4	B	26	ALA	0	0.028	0.025	5.069	0.440	0.440	0.000	0.000	0.000	0.000
5	B	27	CYS	0	-0.035	-0.019	2.994	-0.096	0.219	0.108	-0.168	-0.255	0.000
6	B	28	VAL	0	-0.048	-0.006	4.956	-0.390	-0.416	0.000	-0.007	0.034	0.000
7	B	29	THR	0	-0.013	-0.006	7.429	0.181	0.181	0.000	0.000	0.000	0.000
8	B	30	SER	0	-0.035	-0.012	9.770	-0.147	-0.147	0.000	0.000	0.000	0.000
9	B	31	TRP	0	-0.024	-0.016	12.931	0.051	0.051	0.000	0.000	0.000	0.000
10	B	32	LEU	0	0.001	0.001	15.661	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	33	TRP	0	-0.023	-0.014	18.406	0.006	0.006	0.000	0.000	0.000	0.000
12	B	34	SER	0	0.052	0.051	21.395	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	35	GLU	-1	-0.883	-0.935	24.919	0.089	0.089	0.000	0.000	0.000	0.000
14	B	36	GLY	0	-0.020	-0.016	28.214	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	37	GLU	-1	-0.912	-0.972	29.765	0.045	0.045	0.000	0.000	0.000	0.000
16	B	38	GLY	0	-0.024	-0.005	28.451	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	39	ALA	0	-0.038	-0.001	25.868	0.004	0.004	0.000	0.000	0.000	0.000
18	B	40	VAL	0	-0.031	-0.015	21.004	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	41	PHE	0	0.007	-0.022	19.403	0.009	0.009	0.000	0.000	0.000	0.000
20	B	42	TYR	0	0.018	0.013	15.073	-0.009	-0.009	0.000	0.000	0.000	0.000
21	B	43	ARG	1	0.871	0.936	8.606	-0.729	-0.729	0.000	0.000	0.000	0.000
22	B	44	VAL	0	0.005	0.000	10.277	-0.027	-0.027	0.000	0.000	0.000	0.000
23	B	45	ASP	-1	-0.822	-0.916	5.378	1.182	1.182	0.000	0.000	0.000	0.000
24	B	46	LEU	0	-0.021	-0.012	6.807	-0.147	-0.147	0.000	0.000	0.000	0.000
25	B	47	HIS	0	-0.005	0.028	2.238	4.564	-3.787	18.973	-6.482	-4.140	-0.021
26	B	48	PHE	0	-0.033	-0.019	4.321	-0.221	-0.229	0.000	-0.022	0.030	0.000
27	B	49	THR	0	0.027	0.008	6.448	-0.112	-0.112	0.000	0.000	0.000	0.000
28	B	50	ASN	0	-0.046	-0.016	8.671	0.052	0.052	0.000	0.000	0.000	0.000
29	B	51	LEU	0	0.026	0.002	11.999	-0.042	-0.042	0.000	0.000	0.000	0.000
30	B	52	GLY	0	-0.002	0.012	14.727	0.003	0.003	0.000	0.000	0.000	0.000
31	B	53	THR	0	-0.023	-0.014	17.637	0.017	0.017	0.000	0.000	0.000	0.000
32	B	54	PRO	0	-0.012	-0.013	20.148	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	55	PRO	0	0.026	0.008	20.077	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	56	LEU	0	-0.033	-0.006	22.150	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	57	ASP	-1	-0.753	-0.862	25.939	-0.040	-0.040	0.000	0.000	0.000	0.000
36	B	58	GLU	-1	-0.966	-1.002	27.605	-0.011	-0.011	0.000	0.000	0.000	0.000
37	B	59	ASP	-1	-0.935	-0.948	30.798	-0.033	-0.033	0.000	0.000	0.000	0.000
38	B	60	GLY	0	-0.107	-0.043	30.811	0.001	0.001	0.000	0.000	0.000	0.000
39	B	61	ARG	1	0.785	0.873	28.347	0.046	0.046	0.000	0.000	0.000	0.000
40	B	62	TRP	0	0.024	0.002	24.299	0.002	0.002	0.000	0.000	0.000	0.000
41	B	63	ASP	-1	-0.851	-0.932	19.339	-0.116	-0.116	0.000	0.000	0.000	0.000
42	B	64	PRO	0	-0.052	-0.028	21.476	0.002	0.002	0.000	0.000	0.000	0.000
43	B	65	ALA	0	0.009	0.009	16.271	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	66	LEU	0	-0.019	-0.011	16.964	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	67	MET	0	-0.062	-0.042	17.612	0.007	0.007	0.000	0.000	0.000	0.000
46	B	68	TYR	0	0.001	0.019	16.266	-0.007	-0.007	0.000	0.000	0.000	0.000
47	B	69	ASN	0	-0.084	-0.039	14.297	0.006	0.006	0.000	0.000	0.000	0.000
48	B	70	PRO	0	0.036	0.036	14.447	-0.032	-0.032	0.000	0.000	0.000	0.000
49	B	71	CYS	0	-0.022	-0.016	10.092	0.005	0.005	0.000	0.000	0.000	0.000
50	B	72	GLY	0	0.045	0.029	13.131	0.043	0.043	0.000	0.000	0.000	0.000
51	B	73	PRO	0	-0.054	-0.037	14.036	-0.027	-0.027	0.000	0.000	0.000	0.000
52	B	74	GLU	-1	-0.911	-0.962	15.585	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	75	PRO	0	-0.033	-0.015	15.216	0.003	0.003	0.000	0.000	0.000	0.000
54	B	76	PRO	0	0.043	0.020	17.948	-0.008	-0.008	0.000	0.000	0.000	0.000
55	B	77	ALA	0	0.085	0.027	21.163	0.011	0.011	0.000	0.000	0.000	0.000
56	B	78	HIS	0	0.001	-0.005	23.166	0.002	0.002	0.000	0.000	0.000	0.000
57	B	79	VAL	0	0.012	0.012	18.118	0.008	0.008	0.000	0.000	0.000	0.000
58	B	80	VAL	0	0.035	0.027	18.021	0.018	0.018	0.000	0.000	0.000	0.000
59	B	81	ARG	1	0.962	0.973	19.532	-0.044	-0.044	0.000	0.000	0.000	0.000
60	B	82	ALA	0	-0.013	-0.005	21.634	0.004	0.004	0.000	0.000	0.000	0.000
61	B	83	TYR	0	-0.007	-0.021	13.530	0.008	0.008	0.000	0.000	0.000	0.000
62	B	84	ASN	0	-0.019	-0.017	17.605	0.020	0.020	0.000	0.000	0.000	0.000
63	B	85	GLN	0	-0.024	0.014	20.287	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	86	PRO	0	0.013	0.009	23.221	0.012	0.012	0.000	0.000	0.000	0.000
65	B	87	ALA	0	-0.021	-0.017	24.753	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	88	GLY	0	0.015	0.017	25.145	0.006	0.006	0.000	0.000	0.000	0.000
67	B	89	ASP	-1	-0.854	-0.923	23.293	0.148	0.148	0.000	0.000	0.000	0.000
68	B	90	VAL	0	-0.046	-0.026	25.930	-0.009	-0.009	0.000	0.000	0.000	0.000
69	B	91	ARG	1	0.853	0.921	25.693	-0.138	-0.138	0.000	0.000	0.000	0.000
70	B	92	GLY	0	0.026	0.024	23.500	0.010	0.010	0.000	0.000	0.000	0.000
71	B	93	VAL	0	-0.037	-0.017	20.741	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	94	TRP	0	0.050	0.029	20.442	0.017	0.017	0.000	0.000	0.000	0.000
73	B	95	GLY	0	0.013	0.005	17.876	-0.010	-0.010	0.000	0.000	0.000	0.000
74	B	96	LYS	1	0.940	0.942	15.823	-0.287	-0.287	0.000	0.000	0.000	0.000
75	B	97	GLY	0	-0.010	-0.009	16.385	0.035	0.035	0.000	0.000	0.000	0.000
76	B	98	GLU	-1	-0.899	-0.937	18.079	0.155	0.155	0.000	0.000	0.000	0.000
77	B	99	ARG	1	0.890	0.957	10.628	-0.501	-0.501	0.000	0.000	0.000	0.000
78	B	100	THR	0	0.050	-0.001	17.676	0.008	0.008	0.000	0.000	0.000	0.000
79	B	101	TYR	0	-0.053	-0.020	13.777	0.067	0.067	0.000	0.000	0.000	0.000
80	B	102	ALA	0	0.046	0.042	18.821	-0.025	-0.025	0.000	0.000	0.000	0.000
81	B	103	GLU	-1	-0.838	-0.934	20.170	0.167	0.167	0.000	0.000	0.000	0.000
82	B	104	GLN	0	-0.020	-0.013	20.649	-0.008	-0.008	0.000	0.000	0.000	0.000
83	B	105	ASP	-1	-0.764	-0.859	24.033	0.103	0.103	0.000	0.000	0.000	0.000
84	B	106	PHE	0	-0.010	-0.003	22.597	-0.012	-0.012	0.000	0.000	0.000	0.000
85	B	107	ARG	1	0.955	0.972	27.973	-0.062	-0.062	0.000	0.000	0.000	0.000
86	B	108	VAL	0	0.011	0.004	25.857	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	109	GLY	0	0.002	0.004	29.261	0.001	0.001	0.000	0.000	0.000	0.000
88	B	110	GLY	0	-0.007	-0.003	31.022	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	111	THR	0	-0.009	0.006	27.354	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	112	ARG	1	0.786	0.871	28.550	-0.086	-0.086	0.000	0.000	0.000	0.000
91	B	113	TRP	0	-0.007	-0.019	21.409	0.003	0.003	0.000	0.000	0.000	0.000
92	B	114	HIS	0	-0.026	-0.006	23.079	0.001	0.001	0.000	0.000	0.000	0.000
93	B	115	ARG	1	0.824	0.894	18.348	-0.141	-0.141	0.000	0.000	0.000	0.000
94	B	116	LEU	0	-0.009	0.006	17.386	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	117	LEU	0	0.044	0.014	15.347	0.044	0.044	0.000	0.000	0.000	0.000
96	B	118	ARG	1	0.867	0.936	12.288	-0.394	-0.394	0.000	0.000	0.000	0.000
97	B	119	MET	0	0.030	0.012	14.851	-0.011	-0.011	0.000	0.000	0.000	0.000
98	B	120	PRO	0	-0.053	-0.006	15.125	-0.013	-0.013	0.000	0.000	0.000	0.000
99	B	121	VAL	0	0.048	0.016	17.963	-0.017	-0.017	0.000	0.000	0.000	0.000
100	B	122	NME	0	0.002	0.015	20.415	-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:23:ACE )