FMO DATABASE

FMODB ID: Q187Y

Calculation Name: 4AGH-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AGH

Chain ID: A

ChEMBL ID:

UniProt ID: G4NEJ8

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	82
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-469314.09203
FMO2-HF: Nuclear repulsion	437771.870602
FMO2-HF: Total energy	-31542.221428
FMO2-MP2: Total energy	-31634.629084

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:37:ACE )

Summations of interaction energy for fragment #1(A:37: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.
1.942	2.732	-0.007	-0.375	-0.409	0

Interaction energy analysis for fragmet #1(A:37:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.000

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].
3	A	39	SER	0	-0.089	-0.022	3.804	1.097	1.874	-0.007	-0.365	-0.405
4	A	40	GLN	0	-0.019	-0.019	6.592	-0.009	-0.009	0.000	0.000	0.000
5	A	41	VAL	0	0.016	0.010	9.664	0.057	0.057	0.000	0.000	0.000
6	A	42	ASP	-1	-0.874	-0.941	13.400	-0.089	-0.089	0.000	0.000	0.000
7	A	43	ALA	0	0.005	-0.009	15.055	-0.008	-0.008	0.000	0.000	0.000
8	A	44	GLU	-1	-0.995	-0.997	18.386	-0.043	-0.043	0.000	0.000	0.000
9	A	45	GLY	0	-0.050	-0.012	18.184	0.000	0.000	0.000	0.000	0.000
10	A	46	ASN	0	-0.059	-0.031	16.322	-0.015	-0.015	0.000	0.000	0.000
11	A	47	PRO	0	0.000	0.016	11.853	-0.015	-0.015	0.000	0.000	0.000
12	A	48	PHE	0	-0.018	-0.038	9.642	0.074	0.074	0.000	0.000	0.000
13	A	49	TRP	0	0.018	0.009	4.639	-0.085	-0.072	0.000	-0.010	-0.004
14	A	50	GLU	-1	-0.876	-0.933	5.737	0.371	0.371	0.000	0.000	0.000
15	A	51	ILE	0	-0.044	-0.034	5.691	0.396	0.396	0.000	0.000	0.000
16	A	52	SER	0	-0.043	-0.037	8.139	-0.034	-0.034	0.000	0.000	0.000
17	A	53	ASP	-1	-0.815	-0.898	9.931	0.414	0.414	0.000	0.000	0.000
18	A	54	LYS	1	0.938	0.970	11.702	-0.235	-0.235	0.000	0.000	0.000
19	A	55	ARG	1	0.803	0.904	12.343	-0.289	-0.289	0.000	0.000	0.000
20	A	56	ARG	1	1.000	1.017	10.160	0.052	0.052	0.000	0.000	0.000
21	A	57	VAL	0	0.012	-0.007	9.802	-0.007	-0.007	0.000	0.000	0.000
22	A	58	GLY	0	0.062	0.032	10.344	-0.058	-0.058	0.000	0.000	0.000
23	A	59	ILE	0	-0.039	-0.008	12.853	0.029	0.029	0.000	0.000	0.000
24	A	60	SER	0	0.050	0.038	15.579	-0.010	-0.010	0.000	0.000	0.000
25	A	61	GLN	0	-0.029	-0.025	18.972	0.009	0.009	0.000	0.000	0.000
26	A	62	PHE	0	0.032	0.002	22.227	0.005	0.005	0.000	0.000	0.000
27	A	63	LYS	1	0.885	0.936	25.667	0.034	0.034	0.000	0.000	0.000
28	A	64	LYS	1	0.947	0.972	26.387	0.060	0.060	0.000	0.000	0.000
29	A	65	MET	0	0.024	0.033	25.322	-0.001	-0.001	0.000	0.000	0.000
30	A	66	ASP	-1	-0.830	-0.905	19.676	-0.102	-0.102	0.000	0.000	0.000
31	A	67	PHE	0	-0.063	-0.044	19.960	0.013	0.013	0.000	0.000	0.000
32	A	68	ILE	0	0.020	0.018	14.290	-0.014	-0.014	0.000	0.000	0.000
33	A	69	ASN	0	-0.071	-0.043	15.793	0.033	0.033	0.000	0.000	0.000
34	A	70	ILE	0	0.044	0.035	13.711	0.007	0.007	0.000	0.000	0.000
35	A	71	ARG	1	0.866	0.921	14.594	-0.056	-0.056	0.000	0.000	0.000
36	A	72	GLU	-1	-0.872	-0.922	14.965	0.186	0.186	0.000	0.000	0.000
37	A	73	TYR	0	-0.020	-0.019	15.591	-0.027	-0.027	0.000	0.000	0.000
38	A	74	TYR	0	-0.054	-0.033	17.601	0.018	0.018	0.000	0.000	0.000
39	A	75	GLU	-1	-0.843	-0.927	18.824	0.070	0.070	0.000	0.000	0.000
40	A	76	ALA	0	-0.071	-0.048	20.590	0.002	0.002	0.000	0.000	0.000
41	A	77	GLY	0	-0.004	0.001	23.884	-0.006	-0.006	0.000	0.000	0.000
42	A	78	GLY	0	0.005	0.014	21.301	-0.007	-0.007	0.000	0.000	0.000
43	A	79	GLU	-1	-0.925	-0.948	20.005	-0.010	-0.010	0.000	0.000	0.000
44	A	80	MET	0	-0.020	-0.017	13.951	0.015	0.015	0.000	0.000	0.000
45	A	81	LYS	1	0.964	0.978	18.328	-0.033	-0.033	0.000	0.000	0.000
46	A	82	PRO	0	0.026	0.032	19.041	0.020	0.020	0.000	0.000	0.000
47	A	83	GLY	0	0.043	0.011	19.879	-0.005	-0.005	0.000	0.000	0.000
48	A	84	LYS	1	0.941	0.947	21.806	-0.034	-0.034	0.000	0.000	0.000
49	A	85	LYS	1	0.944	0.985	20.527	-0.117	-0.117	0.000	0.000	0.000
50	A	86	GLY	0	0.081	0.026	19.101	0.013	0.013	0.000	0.000	0.000
51	A	87	ILE	0	-0.066	-0.023	18.978	-0.010	-0.010	0.000	0.000	0.000
52	A	88	GLY	0	0.048	0.029	18.870	0.002	0.002	0.000	0.000	0.000
53	A	89	LEU	0	-0.031	-0.010	17.716	-0.001	-0.001	0.000	0.000	0.000
54	A	90	THR	0	0.068	0.030	20.474	-0.011	-0.011	0.000	0.000	0.000
55	A	91	VAL	0	0.102	0.037	20.157	0.006	0.006	0.000	0.000	0.000
56	A	92	ASP	-1	-0.885	-0.939	21.476	-0.016	-0.016	0.000	0.000	0.000
57	A	93	GLN	0	-0.034	-0.019	22.573	0.008	0.008	0.000	0.000	0.000
58	A	94	TYR	0	0.030	0.019	13.718	0.017	0.017	0.000	0.000	0.000
59	A	95	THR	0	0.019	-0.005	19.009	0.011	0.011	0.000	0.000	0.000
60	A	96	ALA	0	-0.037	-0.015	20.793	0.005	0.005	0.000	0.000	0.000
61	A	97	PHE	0	0.017	0.004	14.886	0.006	0.006	0.000	0.000	0.000
62	A	98	LEU	0	0.000	-0.009	15.142	0.010	0.010	0.000	0.000	0.000
63	A	99	LYS	1	0.899	0.947	18.654	0.002	0.002	0.000	0.000	0.000
64	A	100	ALA	0	0.009	0.011	21.637	0.002	0.002	0.000	0.000	0.000
65	A	101	ILE	0	0.006	0.016	14.983	0.008	0.008	0.000	0.000	0.000
66	A	102	PRO	0	0.024	0.021	19.117	0.015	0.015	0.000	0.000	0.000
67	A	103	ALA	0	0.010	0.005	20.971	0.005	0.005	0.000	0.000	0.000
68	A	104	ILE	0	-0.011	-0.004	18.986	0.004	0.004	0.000	0.000	0.000
69	A	105	ASN	0	0.035	-0.003	16.135	0.022	0.022	0.000	0.000	0.000
70	A	106	ALA	0	-0.024	-0.005	19.656	0.007	0.007	0.000	0.000	0.000
71	A	107	GLU	-1	-0.813	-0.878	23.179	0.095	0.095	0.000	0.000	0.000
72	A	108	LEU	0	-0.039	-0.032	17.733	0.002	0.002	0.000	0.000	0.000
73	A	109	ARG	1	0.912	0.955	18.124	-0.145	-0.145	0.000	0.000	0.000
74	A	110	SER	0	-0.047	-0.005	22.408	-0.004	-0.004	0.000	0.000	0.000
75	A	111	ARG	1	0.750	0.851	23.577	-0.114	-0.114	0.000	0.000	0.000
76	A	112	GLY	0	0.005	0.009	23.842	0.003	0.003	0.000	0.000	0.000
77	A	113	HIS	0	-0.070	-0.028	18.274	0.026	0.026	0.000	0.000	0.000
78	A	114	ASP	-1	-0.891	-0.944	16.888	0.221	0.221	0.000	0.000	0.000
79	A	115	ILE	0	-0.038	-0.020	14.920	0.041	0.041	0.000	0.000	0.000
80	A	116	THR	0	0.029	0.002	13.021	-0.022	-0.022	0.000	0.000	0.000
81	A	117	ASP	-1	-0.973	-0.985	15.138	0.095	0.095	0.000	0.000	0.000
82	A	118	NME	0	-0.018	0.005	14.044	-0.014	-0.014	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:ACE )