FMO DATABASE

FMODB ID: 949V2

Calculation Name: 1A68-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A68

Chain ID: A

ChEMBL ID:

UniProt ID: Q16968

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-667615.844288
FMO2-HF: Nuclear repulsion	631963.257674
FMO2-HF: Total energy	-35652.586614
FMO2-MP2: Total energy	-35760.029107

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:66:GLU)

Summations of interaction energy for fragment #1(A:66:GLU)

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.
-203.836	-205.463	32.378	-15.725	-15.025	0.185

Interaction energy analysis for fragmet #1(A:66:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.761 / q_NPA : -0.873

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

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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	68	VAL	0	-0.014	0.002	3.825	-4.295	-2.240	-0.027	-1.019	-1.008	0.000
4	A	69	VAL	0	0.065	0.028	6.361	-0.495	-0.495	0.000	0.000	0.000	0.000
5	A	70	ILE	0	-0.025	-0.017	9.763	-0.704	-0.704	0.000	0.000	0.000	0.000
6	A	71	ASN	0	-0.042	-0.034	12.859	-0.814	-0.814	0.000	0.000	0.000	0.000
7	A	72	VAL	0	0.043	0.020	16.036	-0.457	-0.457	0.000	0.000	0.000	0.000
8	A	73	SER	0	0.041	0.005	19.169	-0.253	-0.253	0.000	0.000	0.000	0.000
9	A	74	GLY	0	-0.015	-0.003	20.248	-0.628	-0.628	0.000	0.000	0.000	0.000
10	A	75	LEU	0	-0.066	-0.023	18.798	-0.073	-0.073	0.000	0.000	0.000	0.000
11	A	76	ARG	1	0.824	0.879	14.449	-15.704	-15.704	0.000	0.000	0.000	0.000
12	A	77	PHE	0	0.004	0.015	13.316	-0.108	-0.108	0.000	0.000	0.000	0.000
13	A	78	GLU	-1	-0.839	-0.912	8.737	26.821	26.821	0.000	0.000	0.000	0.000
14	A	79	THR	0	-0.015	-0.013	7.532	0.531	0.531	0.000	0.000	0.000	0.000
15	A	80	GLN	0	-0.007	-0.004	1.937	-22.406	-21.939	7.323	-3.719	-4.072	0.047
16	A	81	LEU	0	0.004	0.001	3.411	-5.632	-4.734	0.023	-0.310	-0.611	0.001
17	A	82	LYS	1	0.846	0.897	1.860	-151.456	-156.544	25.060	-10.674	-9.298	0.137
18	A	83	THR	0	0.013	0.010	5.147	-4.472	-4.431	-0.001	-0.003	-0.036	0.000
19	A	84	LEU	0	0.020	0.015	7.649	-4.336	-4.336	0.000	0.000	0.000	0.000
20	A	85	ASN	0	-0.011	-0.019	7.969	-4.494	-4.494	0.000	0.000	0.000	0.000
21	A	86	GLN	0	-0.054	-0.019	9.386	-1.859	-1.859	0.000	0.000	0.000	0.000
22	A	87	PHE	0	0.010	0.029	11.511	-1.525	-1.525	0.000	0.000	0.000	0.000
23	A	88	PRO	0	0.002	0.007	14.075	-0.248	-0.248	0.000	0.000	0.000	0.000
24	A	89	ASP	-1	-0.904	-0.958	15.382	16.837	16.837	0.000	0.000	0.000	0.000
25	A	90	THR	0	-0.010	0.010	15.970	-0.532	-0.532	0.000	0.000	0.000	0.000
26	A	91	LEU	0	0.018	0.006	17.067	0.715	0.715	0.000	0.000	0.000	0.000
27	A	92	LEU	0	-0.007	-0.015	13.049	0.651	0.651	0.000	0.000	0.000	0.000
28	A	93	GLY	0	0.053	0.047	12.147	2.478	2.478	0.000	0.000	0.000	0.000
29	A	94	ASN	0	0.002	0.007	13.260	0.648	0.648	0.000	0.000	0.000	0.000
30	A	95	PRO	0	0.001	-0.012	11.443	-0.727	-0.727	0.000	0.000	0.000	0.000
31	A	96	GLN	0	0.003	0.004	13.640	-0.579	-0.579	0.000	0.000	0.000	0.000
32	A	97	LYS	1	0.792	0.903	17.118	-16.157	-16.157	0.000	0.000	0.000	0.000
33	A	98	ARG	1	0.861	0.906	9.265	-28.108	-28.108	0.000	0.000	0.000	0.000
34	A	99	ASN	0	0.019	-0.002	12.133	0.716	0.716	0.000	0.000	0.000	0.000
35	A	100	ARG	1	0.927	0.990	14.698	-13.391	-13.391	0.000	0.000	0.000	0.000
36	A	101	TYR	0	-0.014	-0.016	16.104	-0.947	-0.947	0.000	0.000	0.000	0.000
37	A	102	TYR	0	-0.066	-0.038	9.650	-0.172	-0.172	0.000	0.000	0.000	0.000
38	A	103	ASP	-1	-0.787	-0.874	13.870	13.956	13.956	0.000	0.000	0.000	0.000
39	A	104	PRO	0	0.007	-0.012	13.191	0.785	0.785	0.000	0.000	0.000	0.000
40	A	105	LEU	0	-0.060	-0.011	14.066	0.187	0.187	0.000	0.000	0.000	0.000
41	A	106	ARG	1	0.872	0.909	14.722	-13.747	-13.747	0.000	0.000	0.000	0.000
42	A	107	ASN	0	-0.028	0.015	7.252	1.032	1.032	0.000	0.000	0.000	0.000
43	A	108	GLU	-1	-0.747	-0.837	9.927	18.451	18.451	0.000	0.000	0.000	0.000
44	A	109	TYR	0	-0.030	-0.021	8.628	0.041	0.041	0.000	0.000	0.000	0.000
45	A	110	PHE	0	-0.020	-0.004	13.450	0.003	0.003	0.000	0.000	0.000	0.000
46	A	111	PHE	0	-0.004	-0.015	15.046	-0.233	-0.233	0.000	0.000	0.000	0.000
47	A	112	ASP	-1	-0.882	-0.929	19.717	11.614	11.614	0.000	0.000	0.000	0.000
48	A	113	ARG	1	0.833	0.884	22.106	-12.885	-12.885	0.000	0.000	0.000	0.000
49	A	114	ASN	0	0.033	0.024	23.862	0.386	0.386	0.000	0.000	0.000	0.000
50	A	115	ARG	1	0.936	0.965	22.097	-12.247	-12.247	0.000	0.000	0.000	0.000
51	A	116	PRO	0	-0.016	-0.011	22.072	0.482	0.482	0.000	0.000	0.000	0.000
52	A	117	SER	0	0.020	-0.011	23.343	0.090	0.090	0.000	0.000	0.000	0.000
53	A	118	PHE	0	0.023	0.006	14.751	0.401	0.401	0.000	0.000	0.000	0.000
54	A	119	ASP	-1	-0.858	-0.915	18.117	16.296	16.296	0.000	0.000	0.000	0.000
55	A	120	ALA	0	-0.046	-0.030	18.246	0.677	0.677	0.000	0.000	0.000	0.000
56	A	121	ILE	0	-0.038	-0.002	17.269	0.281	0.281	0.000	0.000	0.000	0.000
57	A	122	LEU	0	0.021	0.007	11.351	1.084	1.084	0.000	0.000	0.000	0.000
58	A	123	TYR	0	0.044	0.024	14.195	0.976	0.976	0.000	0.000	0.000	0.000
59	A	124	PHE	0	0.031	0.051	16.121	0.222	0.222	0.000	0.000	0.000	0.000
60	A	125	TYR	0	-0.015	-0.028	11.707	0.051	0.051	0.000	0.000	0.000	0.000
61	A	126	GLN	0	-0.020	-0.023	10.516	-0.313	-0.313	0.000	0.000	0.000	0.000
62	A	127	SER	0	-0.103	-0.064	12.511	-0.066	-0.066	0.000	0.000	0.000	0.000
63	A	128	GLY	0	0.034	0.021	14.283	-0.740	-0.740	0.000	0.000	0.000	0.000
64	A	129	GLY	0	0.034	0.015	15.165	-0.804	-0.804	0.000	0.000	0.000	0.000
65	A	130	ARG	1	0.847	0.927	18.197	-16.141	-16.141	0.000	0.000	0.000	0.000
66	A	131	LEU	0	0.058	0.028	19.853	0.394	0.394	0.000	0.000	0.000	0.000
67	A	132	ARG	1	0.887	0.929	22.330	-13.133	-13.133	0.000	0.000	0.000	0.000
68	A	133	ARG	1	0.910	0.951	24.286	-9.853	-9.853	0.000	0.000	0.000	0.000
69	A	134	PRO	0	0.029	0.026	24.079	-0.293	-0.293	0.000	0.000	0.000	0.000
70	A	135	VAL	0	0.032	0.011	26.843	-0.275	-0.275	0.000	0.000	0.000	0.000
71	A	136	ASN	0	-0.008	-0.010	26.662	-0.189	-0.189	0.000	0.000	0.000	0.000
72	A	137	VAL	0	-0.006	0.008	26.328	-0.123	-0.123	0.000	0.000	0.000	0.000
73	A	138	PRO	0	0.043	0.032	29.700	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	139	LEU	0	-0.005	-0.015	31.211	0.318	0.318	0.000	0.000	0.000	0.000
75	A	140	ASP	-1	-0.827	-0.926	31.789	9.490	9.490	0.000	0.000	0.000	0.000
76	A	141	VAL	0	0.011	0.012	28.811	0.184	0.184	0.000	0.000	0.000	0.000
77	A	142	PHE	0	0.008	-0.014	23.594	0.323	0.323	0.000	0.000	0.000	0.000
78	A	143	SER	0	-0.018	-0.024	27.101	0.398	0.398	0.000	0.000	0.000	0.000
79	A	144	GLU	-1	-0.768	-0.853	28.453	10.350	10.350	0.000	0.000	0.000	0.000
80	A	145	GLU	-1	-0.819	-0.884	23.878	13.054	13.054	0.000	0.000	0.000	0.000
81	A	146	ILE	0	-0.035	-0.011	23.600	0.548	0.548	0.000	0.000	0.000	0.000
82	A	147	LYS	1	0.793	0.876	24.118	-9.865	-9.865	0.000	0.000	0.000	0.000
83	A	148	PHE	0	-0.027	-0.003	20.495	0.129	0.129	0.000	0.000	0.000	0.000
84	A	149	TYR	0	-0.002	-0.024	18.694	0.600	0.600	0.000	0.000	0.000	0.000
85	A	150	GLU	-1	-0.837	-0.905	19.889	15.632	15.632	0.000	0.000	0.000	0.000
86	A	151	LEU	0	0.000	0.000	18.369	0.326	0.326	0.000	0.000	0.000	0.000
87	A	152	GLY	0	-0.042	-0.002	21.550	-0.498	-0.498	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:66:GLU)